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PubMed code 25838147

Compile data set for download or QSAR
Found 75 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50074058
PNG
(CHEMBL3409871)
Show SMILES COc1cccc(OC)c1[C@@H]1C[C@H](Cl)C(=O)N1Cc1ccc2oc3ccccc3c2c1 |r|
Show InChI InChI=1S/C25H22ClNO4/c1-29-22-8-5-9-23(30-2)24(22)19-13-18(26)25(28)27(19)14-15-10-11-21-17(12-15)16-6-3-4-7-20(16)31-21/h3-12,18-19H,13-14H2,1-2H3/t18-,19-/m0/s1
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Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50074059
PNG
(CHEMBL3409870)
Show SMILES COc1cccc(OC)c1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc2oc3ccccc3c2c1 |r|
Show InChI InChI=1S/C25H22FNO4/c1-29-22-8-5-9-23(30-2)24(22)19-13-18(26)25(28)27(19)14-15-10-11-21-17(12-15)16-6-3-4-7-20(16)31-21/h3-12,18-19H,13-14H2,1-2H3/t18-,19-/m0/s1
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Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50074056
PNG
(CHEMBL3409873)
Show SMILES COc1cccc(F)c1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc2oc3ccccc3c2c1 |r|
Show InChI InChI=1S/C24H19F2NO3/c1-29-22-8-4-6-17(25)23(22)19-12-18(26)24(28)27(19)13-14-9-10-21-16(11-14)15-5-2-3-7-20(15)30-21/h2-11,18-19H,12-13H2,1H3/t18-,19-/m0/s1
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Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50074059
PNG
(CHEMBL3409870)
Show SMILES COc1cccc(OC)c1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc2oc3ccccc3c2c1 |r|
Show InChI InChI=1S/C25H22FNO4/c1-29-22-8-5-9-23(30-2)24(22)19-13-18(26)25(28)27(19)14-15-10-11-21-17(12-15)16-6-3-4-7-20(16)31-21/h3-12,18-19H,13-14H2,1-2H3/t18-,19-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50074053
PNG
(CHEMBL3409876)
Show SMILES COc1cccc(F)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc2oc3ccccc3c2c1 |r|
Show InChI InChI=1S/C24H20FNO4/c1-29-22-8-4-6-17(25)23(22)18-12-19(27)24(28)26(18)13-14-9-10-21-16(11-14)15-5-2-3-7-20(15)30-21/h2-11,18-19,27H,12-13H2,1H3/t18-,19+/m0/s1
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Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50074057
PNG
(CHEMBL3409872)
Show SMILES COc1cccc(OC)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc2oc3ccccc3c2c1 |r|
Show InChI InChI=1S/C25H23NO5/c1-29-22-8-5-9-23(30-2)24(22)18-13-19(27)25(28)26(18)14-15-10-11-21-17(12-15)16-6-3-4-7-20(16)31-21/h3-12,18-19,27H,13-14H2,1-2H3/t18-,19+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50074053
PNG
(CHEMBL3409876)
Show SMILES COc1cccc(F)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc2oc3ccccc3c2c1 |r|
Show InChI InChI=1S/C24H20FNO4/c1-29-22-8-4-6-17(25)23(22)18-12-19(27)24(28)26(18)13-14-9-10-21-16(11-14)15-5-2-3-7-20(15)30-21/h2-11,18-19,27H,12-13H2,1H3/t18-,19+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50074054
PNG
(CHEMBL3409875)
Show SMILES COc1cccc(F)c1C1C[C@@H](O)C(=O)N1Cc1ccc2oc3ccccc3c2c1 |r|
Show InChI InChI=1S/C24H20FNO4/c1-29-22-8-4-6-17(25)23(22)18-12-19(27)24(28)26(18)13-14-9-10-21-16(11-14)15-5-2-3-7-20(15)30-21/h2-11,18-19,27H,12-13H2,1H3/t18?,19-/m1/s1
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Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50074055
PNG
(CHEMBL3409874)
Show SMILES COc1cccc(F)c1[C@@H]1C[C@H](Cl)C(=O)N1Cc1ccc2oc3ccccc3c2c1 |r|
Show InChI InChI=1S/C24H19ClFNO3/c1-29-22-8-4-6-18(26)23(22)19-12-17(25)24(28)27(19)13-14-9-10-21-16(11-14)15-5-2-3-7-20(15)30-21/h2-11,17,19H,12-13H2,1H3/t17-,19-/m0/s1
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Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50074058
PNG
(CHEMBL3409871)
Show SMILES COc1cccc(OC)c1[C@@H]1C[C@H](Cl)C(=O)N1Cc1ccc2oc3ccccc3c2c1 |r|
Show InChI InChI=1S/C25H22ClNO4/c1-29-22-8-5-9-23(30-2)24(22)19-13-18(26)25(28)27(19)14-15-10-11-21-17(12-15)16-6-3-4-7-20(16)31-21/h3-12,18-19H,13-14H2,1-2H3/t18-,19-/m0/s1
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Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50074060
PNG
(CHEMBL3409869 | US9242970, 127)
Show SMILES COc1cccc(OC)c1C1CCC(=O)N1Cc1ccc2oc3ccccc3c2c1
Show InChI InChI=1S/C25H23NO4/c1-28-22-8-5-9-23(29-2)25(22)19-11-13-24(27)26(19)15-16-10-12-21-18(14-16)17-6-3-4-7-20(17)30-21/h3-10,12,14,19H,11,13,15H2,1-2H3
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Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50074107
PNG
(CHEMBL3409855)
Show SMILES COc1cccc(OC)c1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C20H19F4NO4/c1-27-16-4-3-5-17(28-2)18(16)15-10-14(21)19(26)25(15)11-12-6-8-13(9-7-12)29-20(22,23)24/h3-9,14-15H,10-11H2,1-2H3/t14-,15-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50074057
PNG
(CHEMBL3409872)
Show SMILES COc1cccc(OC)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc2oc3ccccc3c2c1 |r|
Show InChI InChI=1S/C25H23NO5/c1-29-22-8-5-9-23(30-2)24(22)18-13-19(27)25(28)26(18)14-15-10-11-21-17(12-15)16-6-3-4-7-20(16)31-21/h3-12,18-19,27H,13-14H2,1-2H3/t18-,19+/m0/s1
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Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50074060
PNG
(CHEMBL3409869 | US9242970, 127)
Show SMILES COc1cccc(OC)c1C1CCC(=O)N1Cc1ccc2oc3ccccc3c2c1
Show InChI InChI=1S/C25H23NO4/c1-28-22-8-5-9-23(29-2)25(22)19-11-13-24(27)26(19)15-16-10-12-21-18(14-16)17-6-3-4-7-20(17)30-21/h3-10,12,14,19H,11,13,15H2,1-2H3
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Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50074109
PNG
(CHEMBL3409853)
Show SMILES COc1cccc(OC)c1[C@@H]1C[C@H](Cl)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C20H19ClF3NO4/c1-27-16-4-3-5-17(28-2)18(16)15-10-14(21)19(26)25(15)11-12-6-8-13(9-7-12)29-20(22,23)24/h3-9,14-15H,10-11H2,1-2H3/t14-,15-/m0/s1
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Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50074111
PNG
(CHEMBL3409851)
Show SMILES COc1cccc(OC)c1[C@@H]1C[C@@H](C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C21H22F3NO4/c1-13-11-16(19-17(27-2)5-4-6-18(19)28-3)25(20(13)26)12-14-7-9-15(10-8-14)29-21(22,23)24/h4-10,13,16H,11-12H2,1-3H3/t13-,16+/m1/s1
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n/an/a 44n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50074103
PNG
(CHEMBL3409859)
Show SMILES COc1cccc(OC)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C20H20F3NO5/c1-27-16-4-3-5-17(28-2)18(16)14-10-15(25)19(26)24(14)11-12-6-8-13(9-7-12)29-20(21,22)23/h3-9,14-15,25H,10-11H2,1-2H3/t14-,15+/m0/s1
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n/an/a 59n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50074109
PNG
(CHEMBL3409853)
Show SMILES COc1cccc(OC)c1[C@@H]1C[C@H](Cl)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C20H19ClF3NO4/c1-27-16-4-3-5-17(28-2)18(16)15-10-14(21)19(26)25(15)11-12-6-8-13(9-7-12)29-20(22,23)24/h3-9,14-15H,10-11H2,1-2H3/t14-,15-/m0/s1
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Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50074107
PNG
(CHEMBL3409855)
Show SMILES COc1cccc(OC)c1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C20H19F4NO4/c1-27-16-4-3-5-17(28-2)18(16)15-10-14(21)19(26)25(15)11-12-6-8-13(9-7-12)29-20(22,23)24/h3-9,14-15H,10-11H2,1-2H3/t14-,15-/m0/s1
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n/an/a 75n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50074056
PNG
(CHEMBL3409873)
Show SMILES COc1cccc(F)c1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc2oc3ccccc3c2c1 |r|
Show InChI InChI=1S/C24H19F2NO3/c1-29-22-8-4-6-17(25)23(22)19-12-18(26)24(28)27(19)13-14-9-10-21-16(11-14)15-5-2-3-7-20(15)30-21/h2-11,18-19H,12-13H2,1H3/t18-,19-/m0/s1
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n/an/a 81n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50074055
PNG
(CHEMBL3409874)
Show SMILES COc1cccc(F)c1[C@@H]1C[C@H](Cl)C(=O)N1Cc1ccc2oc3ccccc3c2c1 |r|
Show InChI InChI=1S/C24H19ClFNO3/c1-29-22-8-4-6-18(26)23(22)19-12-17(25)24(28)27(19)13-14-9-10-21-16(11-14)15-5-2-3-7-20(15)30-21/h2-11,17,19H,12-13H2,1H3/t17-,19-/m0/s1
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n/an/a 86n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50074111
PNG
(CHEMBL3409851)
Show SMILES COc1cccc(OC)c1[C@@H]1C[C@@H](C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C21H22F3NO4/c1-13-11-16(19-17(27-2)5-4-6-18(19)28-3)25(20(13)26)12-14-7-9-15(10-8-14)29-21(22,23)24/h4-10,13,16H,11-12H2,1-3H3/t13-,16+/m1/s1
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n/an/a 119n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50447792
PNG
(CHEMBL3113764)
Show SMILES COc1cccc(OC)c1[C@@H]1C[C@H](C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C21H22F3NO4/c1-13-11-16(19-17(27-2)5-4-6-18(19)28-3)25(20(13)26)12-14-7-9-15(10-8-14)29-21(22,23)24/h4-10,13,16H,11-12H2,1-3H3/t13-,16-/m0/s1
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n/an/a 121n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50447792
PNG
(CHEMBL3113764)
Show SMILES COc1cccc(OC)c1[C@@H]1C[C@H](C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C21H22F3NO4/c1-13-11-16(19-17(27-2)5-4-6-18(19)28-3)25(20(13)26)12-14-7-9-15(10-8-14)29-21(22,23)24/h4-10,13,16H,11-12H2,1-3H3/t13-,16-/m0/s1
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n/an/a 128n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50074105
PNG
(CHEMBL3409857 | US9242970, 256)
Show SMILES COc1cccc(OC)c1C1CC(F)(F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C20H18F5NO4/c1-28-15-4-3-5-16(29-2)17(15)14-10-19(21,22)18(27)26(14)11-12-6-8-13(9-7-12)30-20(23,24)25/h3-9,14H,10-11H2,1-2H3
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n/an/a 133n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50447783
PNG
(CHEMBL3113773 | US9242970, 196)
Show SMILES COc1cccc(OC)c1C1CCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C20H20F3NO4/c1-26-16-4-3-5-17(27-2)19(16)15-10-11-18(25)24(15)12-13-6-8-14(9-7-13)28-20(21,22)23/h3-9,15H,10-12H2,1-2H3
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n/an/a 158n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50074102
PNG
(CHEMBL3409860)
Show SMILES CO[C@H]1C[C@H](N(Cc2ccc(OC(F)(F)F)cc2)C1=O)c1c(OC)cccc1OC |r|
Show InChI InChI=1S/C21H22F3NO5/c1-27-16-5-4-6-17(28-2)19(16)15-11-18(29-3)20(26)25(15)12-13-7-9-14(10-8-13)30-21(22,23)24/h4-10,15,18H,11-12H2,1-3H3/t15-,18-/m0/s1
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n/an/a 168n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50074108
PNG
(CHEMBL3409854)
Show SMILES COc1cccc(OC)c1[C@@H]1C[C@@H](Cl)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C20H19ClF3NO4/c1-27-16-4-3-5-17(28-2)18(16)15-10-14(21)19(26)25(15)11-12-6-8-13(9-7-12)29-20(22,23)24/h3-9,14-15H,10-11H2,1-2H3/t14-,15+/m1/s1
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n/an/a 177n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50074102
PNG
(CHEMBL3409860)
Show SMILES CO[C@H]1C[C@H](N(Cc2ccc(OC(F)(F)F)cc2)C1=O)c1c(OC)cccc1OC |r|
Show InChI InChI=1S/C21H22F3NO5/c1-27-16-5-4-6-17(28-2)19(16)15-11-18(29-3)20(26)25(15)12-13-7-9-14(10-8-13)30-21(22,23)24/h4-10,15,18H,11-12H2,1-3H3/t15-,18-/m0/s1
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n/an/a 191n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50074105
PNG
(CHEMBL3409857 | US9242970, 256)
Show SMILES COc1cccc(OC)c1C1CC(F)(F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C20H18F5NO4/c1-28-15-4-3-5-16(29-2)17(15)14-10-19(21,22)18(27)26(14)11-12-6-8-13(9-7-12)30-20(23,24)25/h3-9,14H,10-11H2,1-2H3
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n/an/a 193n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50074106
PNG
(CHEMBL3409856)
Show SMILES COc1cccc(OC)c1[C@@H]1C[C@@H](F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C20H19F4NO4/c1-27-16-4-3-5-17(28-2)18(16)15-10-14(21)19(26)25(15)11-12-6-8-13(9-7-12)29-20(22,23)24/h3-9,14-15H,10-11H2,1-2H3/t14-,15+/m1/s1
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Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50074053
PNG
(CHEMBL3409876)
Show SMILES COc1cccc(F)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc2oc3ccccc3c2c1 |r|
Show InChI InChI=1S/C24H20FNO4/c1-29-22-8-4-6-17(25)23(22)18-12-19(27)24(28)26(18)13-14-9-10-21-16(11-14)15-5-2-3-7-20(15)30-21/h2-11,18-19,27H,12-13H2,1H3/t18-,19+/m0/s1
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n/an/a 264n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50074106
PNG
(CHEMBL3409856)
Show SMILES COc1cccc(OC)c1[C@@H]1C[C@@H](F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C20H19F4NO4/c1-27-16-4-3-5-17(28-2)18(16)15-10-14(21)19(26)25(15)11-12-6-8-13(9-7-12)29-20(22,23)24/h3-9,14-15H,10-11H2,1-2H3/t14-,15+/m1/s1
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n/an/a 299n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50074112
PNG
(CHEMBL3409877)
Show SMILES COc1cccc(F)c1[C@H]1C[C@H](O)C(=O)N1Cc1ccc2oc3ccccc3c2c1 |r|
Show InChI InChI=1S/C24H20FNO4/c1-29-22-8-4-6-17(25)23(22)18-12-19(27)24(28)26(18)13-14-9-10-21-16(11-14)15-5-2-3-7-20(15)30-21/h2-11,18-19,27H,12-13H2,1H3/t18-,19+/m1/s1
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n/an/a 315n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50074054
PNG
(CHEMBL3409875)
Show SMILES COc1cccc(F)c1C1C[C@@H](O)C(=O)N1Cc1ccc2oc3ccccc3c2c1 |r|
Show InChI InChI=1S/C24H20FNO4/c1-29-22-8-4-6-17(25)23(22)18-12-19(27)24(28)26(18)13-14-9-10-21-16(11-14)15-5-2-3-7-20(15)30-21/h2-11,18-19,27H,12-13H2,1H3/t18?,19-/m1/s1
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Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50074108
PNG
(CHEMBL3409854)
Show SMILES COc1cccc(OC)c1[C@@H]1C[C@@H](Cl)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C20H19ClF3NO4/c1-27-16-4-3-5-17(28-2)18(16)15-10-14(21)19(26)25(15)11-12-6-8-13(9-7-12)29-20(22,23)24/h3-9,14-15H,10-11H2,1-2H3/t14-,15+/m1/s1
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n/an/a 563n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50074110
PNG
(CHEMBL3409852)
Show SMILES CC[C@H]1C[C@H](N(Cc2ccc(OC(F)(F)F)cc2)C1=O)c1c(OC)cccc1OC |r|
Show InChI InChI=1S/C22H24F3NO4/c1-4-15-12-17(20-18(28-2)6-5-7-19(20)29-3)26(21(15)27)13-14-8-10-16(11-9-14)30-22(23,24)25/h5-11,15,17H,4,12-13H2,1-3H3/t15-,17-/m0/s1
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n/an/a 619n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50074104
PNG
(CHEMBL3409858)
Show SMILES COc1cccc(OC)c1[C@@H]1C[C@H](O)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C20H20F3NO5/c1-27-16-4-3-5-17(28-2)18(16)14-10-15(25)19(26)24(14)11-12-6-8-13(9-7-12)29-20(21,22)23/h3-9,14-15,25H,10-11H2,1-2H3/t14-,15-/m0/s1
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n/an/a 670n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50447783
PNG
(CHEMBL3113773 | US9242970, 196)
Show SMILES COc1cccc(OC)c1C1CCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C20H20F3NO4/c1-26-16-4-3-5-17(27-2)19(16)15-10-11-18(25)24(15)12-13-6-8-14(9-7-13)28-20(21,22)23/h3-9,15H,10-12H2,1-2H3
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n/an/a 724n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50074053
PNG
(CHEMBL3409876)
Show SMILES COc1cccc(F)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc2oc3ccccc3c2c1 |r|
Show InChI InChI=1S/C24H20FNO4/c1-29-22-8-4-6-17(25)23(22)18-12-19(27)24(28)26(18)13-14-9-10-21-16(11-14)15-5-2-3-7-20(15)30-21/h2-11,18-19,27H,12-13H2,1H3/t18-,19+/m0/s1
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n/an/a 737n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human OX1R

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50074104
PNG
(CHEMBL3409858)
Show SMILES COc1cccc(OC)c1[C@@H]1C[C@H](O)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C20H20F3NO5/c1-27-16-4-3-5-17(28-2)18(16)14-10-15(25)19(26)24(14)11-12-6-8-13(9-7-12)29-20(21,22)23/h3-9,14-15,25H,10-11H2,1-2H3/t14-,15-/m0/s1
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n/an/a 899n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50074103
PNG
(CHEMBL3409859)
Show SMILES COc1cccc(OC)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C20H20F3NO5/c1-27-16-4-3-5-17(28-2)18(16)14-10-15(25)19(26)24(14)11-12-6-8-13(9-7-12)29-20(21,22)23/h3-9,14-15,25H,10-11H2,1-2H3/t14-,15+/m0/s1
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n/an/a 927n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50074112
PNG
(CHEMBL3409877)
Show SMILES COc1cccc(F)c1[C@H]1C[C@H](O)C(=O)N1Cc1ccc2oc3ccccc3c2c1 |r|
Show InChI InChI=1S/C24H20FNO4/c1-29-22-8-4-6-17(25)23(22)18-12-19(27)24(28)26(18)13-14-9-10-21-16(11-14)15-5-2-3-7-20(15)30-21/h2-11,18-19,27H,12-13H2,1H3/t18-,19+/m1/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50074102
PNG
(CHEMBL3409860)
Show SMILES CO[C@H]1C[C@H](N(Cc2ccc(OC(F)(F)F)cc2)C1=O)c1c(OC)cccc1OC |r|
Show InChI InChI=1S/C21H22F3NO5/c1-27-16-5-4-6-17(28-2)19(16)15-11-18(29-3)20(26)25(15)12-13-7-9-14(10-8-13)30-21(22,23)24/h4-10,15,18H,11-12H2,1-3H3/t15-,18-/m0/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using testosterone as marker substrate

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50074098
PNG
(CHEMBL3409864)
Show SMILES COc1cccc(OC)c1[C@@H]1C[C@@H](N)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C20H21F3N2O4/c1-27-16-4-3-5-17(28-2)18(16)15-10-14(24)19(26)25(15)11-12-6-8-13(9-7-12)29-20(21,22)23/h3-9,14-15H,10-11,24H2,1-2H3/t14-,15+/m1/s1
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n/an/a 1.98E+3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50074098
PNG
(CHEMBL3409864)
Show SMILES COc1cccc(OC)c1[C@@H]1C[C@@H](N)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C20H21F3N2O4/c1-27-16-4-3-5-17(28-2)18(16)15-10-14(24)19(26)25(15)11-12-6-8-13(9-7-12)29-20(21,22)23/h3-9,14-15H,10-11,24H2,1-2H3/t14-,15+/m1/s1
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n/an/a 2.05E+3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50074096
PNG
(CHEMBL3409866)
Show SMILES CN[C@@H]1C[C@H](N(Cc2ccc(OC(F)(F)F)cc2)C1=O)c1c(OC)cccc1OC |r|
Show InChI InChI=1S/C21H23F3N2O4/c1-25-15-11-16(19-17(28-2)5-4-6-18(19)29-3)26(20(15)27)12-13-7-9-14(10-8-13)30-21(22,23)24/h4-10,15-16,25H,11-12H2,1-3H3/t15-,16+/m1/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50074100
PNG
(CHEMBL3409862)
Show SMILES CO[C@@H]1C[C@H](N(Cc2ccc(OC(F)(F)F)cc2)C1=O)c1c(OC)cccc1OC |r|
Show InChI InChI=1S/C21H22F3NO5/c1-27-16-5-4-6-17(28-2)19(16)15-11-18(29-3)20(26)25(15)12-13-7-9-14(10-8-13)30-21(22,23)24/h4-10,15,18H,11-12H2,1-3H3/t15-,18+/m0/s1
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n/an/a 3.38E+3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50074110
PNG
(CHEMBL3409852)
Show SMILES CC[C@H]1C[C@H](N(Cc2ccc(OC(F)(F)F)cc2)C1=O)c1c(OC)cccc1OC |r|
Show InChI InChI=1S/C22H24F3NO4/c1-4-15-12-17(20-18(28-2)6-5-7-19(20)29-3)26(21(15)27)13-14-8-10-16(11-9-14)30-22(23,24)25/h5-11,15,17H,4,12-13H2,1-3H3/t15-,17-/m0/s1
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n/an/a 3.61E+3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50074094
PNG
(CHEMBL3409868)
Show SMILES COc1cccc(OC)c1[C@@H]1C[C@@H](N(C)C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C22H25F3N2O4/c1-26(2)17-12-16(20-18(29-3)6-5-7-19(20)30-4)27(21(17)28)13-14-8-10-15(11-9-14)31-22(23,24)25/h5-11,16-17H,12-13H2,1-4H3/t16-,17+/m0/s1
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n/an/a 3.62E+3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50074101
PNG
(CHEMBL3409861)
Show SMILES CCO[C@H]1C[C@H](N(Cc2ccc(OC(F)(F)F)cc2)C1=O)c1c(OC)cccc1OC |r|
Show InChI InChI=1S/C22H24F3NO5/c1-4-30-19-12-16(20-17(28-2)6-5-7-18(20)29-3)26(21(19)27)13-14-8-10-15(11-9-14)31-22(23,24)25/h5-11,16,19H,4,12-13H2,1-3H3/t16-,19-/m0/s1
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n/an/a 3.96E+3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50074105
PNG
(CHEMBL3409857 | US9242970, 256)
Show SMILES COc1cccc(OC)c1C1CC(F)(F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C20H18F5NO4/c1-28-15-4-3-5-16(29-2)17(15)14-10-19(21,22)18(27)26(14)11-12-6-8-13(9-7-12)30-20(23,24)25/h3-9,14H,10-11H2,1-2H3
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n/an/a 5.20E+3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using testosterone as marker substrate

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50074097
PNG
(CHEMBL3409865)
Show SMILES CN[C@H]1C[C@H](N(Cc2ccc(OC(F)(F)F)cc2)C1=O)c1c(OC)cccc1OC |r|
Show InChI InChI=1S/C21H23F3N2O4/c1-25-15-11-16(19-17(28-2)5-4-6-18(19)29-3)26(20(15)27)12-13-7-9-14(10-8-13)30-21(22,23)24/h4-10,15-16,25H,11-12H2,1-3H3/t15-,16-/m0/s1
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n/an/a 5.78E+3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50074096
PNG
(CHEMBL3409866)
Show SMILES CN[C@@H]1C[C@H](N(Cc2ccc(OC(F)(F)F)cc2)C1=O)c1c(OC)cccc1OC |r|
Show InChI InChI=1S/C21H23F3N2O4/c1-25-15-11-16(19-17(28-2)5-4-6-18(19)29-3)26(20(15)27)12-13-7-9-14(10-8-13)30-21(22,23)24/h4-10,15-16,25H,11-12H2,1-3H3/t15-,16+/m1/s1
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n/an/a 5.81E+3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50074109
PNG
(CHEMBL3409853)
Show SMILES COc1cccc(OC)c1[C@@H]1C[C@H](Cl)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C20H19ClF3NO4/c1-27-16-4-3-5-17(28-2)18(16)15-10-14(21)19(26)25(15)11-12-6-8-13(9-7-12)29-20(22,23)24/h3-9,14-15H,10-11H2,1-2H3/t14-,15-/m0/s1
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n/an/a 6.60E+3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using testosterone as marker substrate

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50074060
PNG
(CHEMBL3409869 | US9242970, 127)
Show SMILES COc1cccc(OC)c1C1CCC(=O)N1Cc1ccc2oc3ccccc3c2c1
Show InChI InChI=1S/C25H23NO4/c1-28-22-8-5-9-23(29-2)25(22)19-11-13-24(27)26(19)15-16-10-12-21-18(14-16)17-6-3-4-7-20(17)30-21/h3-10,12,14,19H,11,13,15H2,1-2H3
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n/an/a 6.90E+3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using testosterone as marker substrate

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50074100
PNG
(CHEMBL3409862)
Show SMILES CO[C@@H]1C[C@H](N(Cc2ccc(OC(F)(F)F)cc2)C1=O)c1c(OC)cccc1OC |r|
Show InChI InChI=1S/C21H22F3NO5/c1-27-16-5-4-6-17(28-2)19(16)15-11-18(29-3)20(26)25(15)12-13-7-9-14(10-8-13)30-21(22,23)24/h4-10,15,18H,11-12H2,1-3H3/t15-,18+/m0/s1
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n/an/a 6.94E+3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50074099
PNG
(CHEMBL3409863)
Show SMILES COc1cccc(OC)c1[C@@H]1C[C@H](N)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C20H21F3N2O4/c1-27-16-4-3-5-17(28-2)18(16)15-10-14(24)19(26)25(15)11-12-6-8-13(9-7-12)29-20(21,22)23/h3-9,14-15H,10-11,24H2,1-2H3/t14-,15-/m0/s1
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n/an/a 7.03E+3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50074095
PNG
(CHEMBL3409867)
Show SMILES COc1cccc(OC)c1[C@@H]1C[C@H](N(C)C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C22H25F3N2O4/c1-26(2)17-12-16(20-18(29-3)6-5-7-19(20)30-4)27(21(17)28)13-14-8-10-15(11-9-14)31-22(23,24)25/h5-11,16-17H,12-13H2,1-4H3/t16-,17-/m0/s1
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n/an/a 8.30E+3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50447792
PNG
(CHEMBL3113764)
Show SMILES COc1cccc(OC)c1[C@@H]1C[C@H](C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C21H22F3NO4/c1-13-11-16(19-17(27-2)5-4-6-18(19)28-3)25(20(13)26)12-14-7-9-15(10-8-14)29-21(22,23)24/h4-10,13,16H,11-12H2,1-3H3/t13-,16-/m0/s1
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n/an/a 8.70E+3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using testosterone as marker substrate

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50074095
PNG
(CHEMBL3409867)
Show SMILES COc1cccc(OC)c1[C@@H]1C[C@H](N(C)C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C22H25F3N2O4/c1-26(2)17-12-16(20-18(29-3)6-5-7-19(20)30-4)27(21(17)28)13-14-8-10-15(11-9-14)31-22(23,24)25/h5-11,16-17H,12-13H2,1-4H3/t16-,17-/m0/s1
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n/an/a 8.72E+3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50074059
PNG
(CHEMBL3409870)
Show SMILES COc1cccc(OC)c1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc2oc3ccccc3c2c1 |r|
Show InChI InChI=1S/C25H22FNO4/c1-29-22-8-5-9-23(30-2)24(22)19-13-18(26)25(28)27(19)14-15-10-11-21-17(12-15)16-6-3-4-7-20(16)31-21/h3-12,18-19H,13-14H2,1-2H3/t18-,19-/m0/s1
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n/an/a 8.80E+3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using testosterone as marker substrate

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50074053
PNG
(CHEMBL3409876)
Show SMILES COc1cccc(F)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc2oc3ccccc3c2c1 |r|
Show InChI InChI=1S/C24H20FNO4/c1-29-22-8-4-6-17(25)23(22)18-12-19(27)24(28)26(18)13-14-9-10-21-16(11-14)15-5-2-3-7-20(15)30-21/h2-11,18-19,27H,12-13H2,1H3/t18-,19+/m0/s1
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n/an/a 9.40E+3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50074099
PNG
(CHEMBL3409863)
Show SMILES COc1cccc(OC)c1[C@@H]1C[C@H](N)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C20H21F3N2O4/c1-27-16-4-3-5-17(28-2)18(16)15-10-14(24)19(26)25(15)11-12-6-8-13(9-7-12)29-20(21,22)23/h3-9,14-15H,10-11,24H2,1-2H3/t14-,15-/m0/s1
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n/an/a 9.49E+3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50074097
PNG
(CHEMBL3409865)
Show SMILES CN[C@H]1C[C@H](N(Cc2ccc(OC(F)(F)F)cc2)C1=O)c1c(OC)cccc1OC |r|
Show InChI InChI=1S/C21H23F3N2O4/c1-25-15-11-16(19-17(28-2)5-4-6-18(19)29-3)26(20(15)27)12-13-7-9-14(10-8-13)30-21(22,23)24/h4-10,15-16,25H,11-12H2,1-3H3/t15-,16-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50074101
PNG
(CHEMBL3409861)
Show SMILES CCO[C@H]1C[C@H](N(Cc2ccc(OC(F)(F)F)cc2)C1=O)c1c(OC)cccc1OC |r|
Show InChI InChI=1S/C22H24F3NO5/c1-4-30-19-12-16(20-17(28-2)6-5-7-18(20)29-3)26(21(19)27)13-14-8-10-15(11-9-14)31-22(23,24)25/h5-11,16,19H,4,12-13H2,1-3H3/t16-,19-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50074107
PNG
(CHEMBL3409855)
Show SMILES COc1cccc(OC)c1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C20H19F4NO4/c1-27-16-4-3-5-17(28-2)18(16)15-10-14(21)19(26)25(15)11-12-6-8-13(9-7-12)29-20(22,23)24/h3-9,14-15H,10-11H2,1-2H3/t14-,15-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using testosterone as marker substrate

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50074094
PNG
(CHEMBL3409868)
Show SMILES COc1cccc(OC)c1[C@@H]1C[C@@H](N(C)C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C22H25F3N2O4/c1-26(2)17-12-16(20-18(29-3)6-5-7-19(20)30-4)27(21(17)28)13-14-8-10-15(11-9-14)31-22(23,24)25/h5-11,16-17H,12-13H2,1-4H3/t16-,17+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50074057
PNG
(CHEMBL3409872)
Show SMILES COc1cccc(OC)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc2oc3ccccc3c2c1 |r|
Show InChI InChI=1S/C25H23NO5/c1-29-22-8-5-9-23(30-2)24(22)18-13-19(27)25(28)26(18)14-15-10-11-21-17(12-15)16-6-3-4-7-20(16)31-21/h3-12,18-19,27H,13-14H2,1-2H3/t18-,19+/m0/s1
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n/an/a 1.80E+4n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using testosterone as marker substrate

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50074056
PNG
(CHEMBL3409873)
Show SMILES COc1cccc(F)c1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc2oc3ccccc3c2c1 |r|
Show InChI InChI=1S/C24H19F2NO3/c1-29-22-8-4-6-17(25)23(22)19-12-18(26)24(28)27(19)13-14-9-10-21-16(11-14)15-5-2-3-7-20(15)30-21/h2-11,18-19H,12-13H2,1H3/t18-,19-/m0/s1
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n/an/a 2.10E+4n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using testosterone as marker substrate

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50074103
PNG
(CHEMBL3409859)
Show SMILES COc1cccc(OC)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C20H20F3NO5/c1-27-16-4-3-5-17(28-2)18(16)14-10-15(25)19(26)24(14)11-12-6-8-13(9-7-12)29-20(21,22)23/h3-9,14-15,25H,10-11H2,1-2H3/t14-,15+/m0/s1
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n/an/a 2.50E+4n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using testosterone as marker substrate

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50074054
PNG
(CHEMBL3409875)
Show SMILES COc1cccc(F)c1C1C[C@@H](O)C(=O)N1Cc1ccc2oc3ccccc3c2c1 |r|
Show InChI InChI=1S/C24H20FNO4/c1-29-22-8-4-6-17(25)23(22)18-12-19(27)24(28)26(18)13-14-9-10-21-16(11-14)15-5-2-3-7-20(15)30-21/h2-11,18-19,27H,12-13H2,1H3/t18?,19-/m1/s1
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n/an/a 4.60E+4n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using testosterone as marker substrate

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50074053
PNG
(CHEMBL3409876)
Show SMILES COc1cccc(F)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc2oc3ccccc3c2c1 |r|
Show InChI InChI=1S/C24H20FNO4/c1-29-22-8-4-6-17(25)23(22)18-12-19(27)24(28)26(18)13-14-9-10-21-16(11-14)15-5-2-3-7-20(15)30-21/h2-11,18-19,27H,12-13H2,1H3/t18-,19+/m0/s1
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n/an/a 4.70E+4n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50074053
PNG
(CHEMBL3409876)
Show SMILES COc1cccc(F)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc2oc3ccccc3c2c1 |r|
Show InChI InChI=1S/C24H20FNO4/c1-29-22-8-4-6-17(25)23(22)18-12-19(27)24(28)26(18)13-14-9-10-21-16(11-14)15-5-2-3-7-20(15)30-21/h2-11,18-19,27H,12-13H2,1H3/t18-,19+/m0/s1
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Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using testosterone as marker substrate

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50074053
PNG
(CHEMBL3409876)
Show SMILES COc1cccc(F)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc2oc3ccccc3c2c1 |r|
Show InChI InChI=1S/C24H20FNO4/c1-29-22-8-4-6-17(25)23(22)18-12-19(27)24(28)26(18)13-14-9-10-21-16(11-14)15-5-2-3-7-20(15)30-21/h2-11,18-19,27H,12-13H2,1H3/t18-,19+/m0/s1
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UniChem

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Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

Bioorg Med Chem Lett 25: 1884-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.035
BindingDB Entry DOI: 10.7270/Q2F76F7V
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%