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Compile Data Set for Download or QSAR

Found 35 hits Enz. Inhib. hit(s) with all data for entry = 50011134   
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
Beta-secretase 1


(Homo sapiens (Human))		BDBM50545178
PNG
(CHEMBL4648883)
Show SMILES [H][C@@]12C[C@H](C)OC[C@@]1(N=C(N)C(F)(F)C2)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:9|
Show InChI InChI=1S/C21H21F4N5O3/c1-11-4-12-6-21(24,25)19(26)30-20(12,9-32-11)14-5-13(2-3-15(14)23)29-18(31)16-7-28-17(8-27-16)33-10-22/h2-3,5,7-8,11-12H,4,6,9-10H2,1H3,(H2,26,30)(H,29,31)/t11-,12-,20-/m0/s1
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Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126999
BindingDB Entry DOI: 10.7270/Q2W95DRH
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50545179
PNG
(CHEMBL4636350)
Show SMILES [H][C@@]12C[C@H](CF)OC[C@@]1(N=C(N)C(F)(F)C2)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:10|
Show InChI InChI=1S/C21H20F5N5O3/c22-6-13-3-11-5-21(25,26)19(27)31-20(11,9-33-13)14-4-12(1-2-15(14)24)30-18(32)16-7-29-17(8-28-16)34-10-23/h1-2,4,7-8,11,13H,3,5-6,9-10H2,(H2,27,31)(H,30,32)/t11-,13+,20-/m0/s1
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Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126999
BindingDB Entry DOI: 10.7270/Q2W95DRH
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50545178
PNG
(CHEMBL4648883)
Show SMILES [H][C@@]12C[C@H](C)OC[C@@]1(N=C(N)C(F)(F)C2)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:9|
Show InChI InChI=1S/C21H21F4N5O3/c1-11-4-12-6-21(24,25)19(26)30-20(12,9-32-11)14-5-13(2-3-15(14)23)29-18(31)16-7-28-17(8-27-16)33-10-22/h2-3,5,7-8,11-12H,4,6,9-10H2,1H3,(H2,26,30)(H,29,31)/t11-,12-,20-/m0/s1
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Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) assessed as reduction in Abeta42 level by cell based assay

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126999
BindingDB Entry DOI: 10.7270/Q2W95DRH
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50545176
PNG
(CHEMBL4637358)
Show SMILES [H][C@@]12CCOC[C@@]1(N=C(N)C(F)(F)C2)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:8|
Show InChI InChI=1S/C20H19F4N5O3/c21-10-32-16-8-26-15(7-27-16)17(30)28-12-1-2-14(22)13(5-12)19-9-31-4-3-11(19)6-20(23,24)18(25)29-19/h1-2,5,7-8,11H,3-4,6,9-10H2,(H2,25,29)(H,28,30)/t11-,19-/m0/s1
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Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126999
BindingDB Entry DOI: 10.7270/Q2W95DRH
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50545179
PNG
(CHEMBL4636350)
Show SMILES [H][C@@]12C[C@H](CF)OC[C@@]1(N=C(N)C(F)(F)C2)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:10|
Show InChI InChI=1S/C21H20F5N5O3/c22-6-13-3-11-5-21(25,26)19(27)31-20(11,9-33-13)14-4-12(1-2-15(14)24)30-18(32)16-7-29-17(8-28-16)34-10-23/h1-2,4,7-8,11,13H,3,5-6,9-10H2,(H2,27,31)(H,30,32)/t11-,13+,20-/m0/s1
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Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) assessed as reduction in Abeta42 level by cell based assay

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126999
BindingDB Entry DOI: 10.7270/Q2W95DRH
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50545178
PNG
(CHEMBL4648883)
Show SMILES [H][C@@]12C[C@H](C)OC[C@@]1(N=C(N)C(F)(F)C2)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:9|
Show InChI InChI=1S/C21H21F4N5O3/c1-11-4-12-6-21(24,25)19(26)30-20(12,9-32-11)14-5-13(2-3-15(14)23)29-18(31)16-7-28-17(8-27-16)33-10-22/h2-3,5,7-8,11-12H,4,6,9-10H2,1H3,(H2,26,30)(H,29,31)/t11-,12-,20-/m0/s1
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Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of BACE2 (unknown origin)

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126999
BindingDB Entry DOI: 10.7270/Q2W95DRH
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50545176
PNG
(CHEMBL4637358)
Show SMILES [H][C@@]12CCOC[C@@]1(N=C(N)C(F)(F)C2)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:8|
Show InChI InChI=1S/C20H19F4N5O3/c21-10-32-16-8-26-15(7-27-16)17(30)28-12-1-2-14(22)13(5-12)19-9-31-4-3-11(19)6-20(23,24)18(25)29-19/h1-2,5,7-8,11H,3-4,6,9-10H2,(H2,25,29)(H,28,30)/t11-,19-/m0/s1
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Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) assessed as reduction in Abeta42 level by cell based assay

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126999
BindingDB Entry DOI: 10.7270/Q2W95DRH
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50545175
PNG
(CHEMBL4643511)
Show SMILES NC1=N[C@@](CF)(CCC1(F)F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:1|
Show InChI InChI=1S/C18H16F5N5O2/c19-8-17(3-4-18(22,23)16(24)28-17)11-5-10(1-2-12(11)21)27-15(29)13-6-26-14(7-25-13)30-9-20/h1-2,5-7H,3-4,8-9H2,(H2,24,28)(H,27,29)/t17-/m1/s1
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Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126999
BindingDB Entry DOI: 10.7270/Q2W95DRH
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50545179
PNG
(CHEMBL4636350)
Show SMILES [H][C@@]12C[C@H](CF)OC[C@@]1(N=C(N)C(F)(F)C2)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:10|
Show InChI InChI=1S/C21H20F5N5O3/c22-6-13-3-11-5-21(25,26)19(27)31-20(11,9-33-13)14-4-12(1-2-15(14)24)30-18(32)16-7-29-17(8-28-16)34-10-23/h1-2,4,7-8,11,13H,3,5-6,9-10H2,(H2,27,31)(H,30,32)/t11-,13+,20-/m0/s1
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Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of BACE2 (unknown origin)

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126999
BindingDB Entry DOI: 10.7270/Q2W95DRH
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50545176
PNG
(CHEMBL4637358)
Show SMILES [H][C@@]12CCOC[C@@]1(N=C(N)C(F)(F)C2)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:8|
Show InChI InChI=1S/C20H19F4N5O3/c21-10-32-16-8-26-15(7-27-16)17(30)28-12-1-2-14(22)13(5-12)19-9-31-4-3-11(19)6-20(23,24)18(25)29-19/h1-2,5,7-8,11H,3-4,6,9-10H2,(H2,25,29)(H,28,30)/t11-,19-/m0/s1
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Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of BACE2 (unknown origin)

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126999
BindingDB Entry DOI: 10.7270/Q2W95DRH
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50545174
PNG
(CHEMBL4637181)
Show SMILES C[C@]1(CCC(F)(F)C(N)=N1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,c:8|
Show InChI InChI=1S/C18H17F4N5O2/c1-17(4-5-18(21,22)16(23)27-17)11-6-10(2-3-12(11)20)26-15(28)13-7-25-14(8-24-13)29-9-19/h2-3,6-8H,4-5,9H2,1H3,(H2,23,27)(H,26,28)/t17-/m0/s1
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Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126999
BindingDB Entry DOI: 10.7270/Q2W95DRH
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50545174
PNG
(CHEMBL4637181)
Show SMILES C[C@]1(CCC(F)(F)C(N)=N1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,c:8|
Show InChI InChI=1S/C18H17F4N5O2/c1-17(4-5-18(21,22)16(23)27-17)11-6-10(2-3-12(11)20)26-15(28)13-7-25-14(8-24-13)29-9-19/h2-3,6-8H,4-5,9H2,1H3,(H2,23,27)(H,26,28)/t17-/m0/s1
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Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) assessed as reduction in Abeta42 level by cell based assay

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126999
BindingDB Entry DOI: 10.7270/Q2W95DRH
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50545177
PNG
(CHEMBL4635770)
Show SMILES [H][C@@]12COCC[C@@]1(N=C(N)C(F)(F)C2)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:8|
Show InChI InChI=1S/C20H19F4N5O3/c21-10-32-16-8-26-15(7-27-16)17(30)28-12-1-2-14(22)13(5-12)19-3-4-31-9-11(19)6-20(23,24)18(25)29-19/h1-2,5,7-8,11H,3-4,6,9-10H2,(H2,25,29)(H,28,30)/t11-,19+/m1/s1
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Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126999
BindingDB Entry DOI: 10.7270/Q2W95DRH
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50545175
PNG
(CHEMBL4643511)
Show SMILES NC1=N[C@@](CF)(CCC1(F)F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:1|
Show InChI InChI=1S/C18H16F5N5O2/c19-8-17(3-4-18(22,23)16(24)28-17)11-5-10(1-2-12(11)21)27-15(29)13-6-26-14(7-25-13)30-9-20/h1-2,5-7H,3-4,8-9H2,(H2,24,28)(H,27,29)/t17-/m1/s1
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Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) assessed as reduction in Abeta42 level by cell based assay

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126999
BindingDB Entry DOI: 10.7270/Q2W95DRH
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50545174
PNG
(CHEMBL4637181)
Show SMILES C[C@]1(CCC(F)(F)C(N)=N1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,c:8|
Show InChI InChI=1S/C18H17F4N5O2/c1-17(4-5-18(21,22)16(23)27-17)11-6-10(2-3-12(11)20)26-15(28)13-7-25-14(8-24-13)29-9-19/h2-3,6-8H,4-5,9H2,1H3,(H2,23,27)(H,26,28)/t17-/m0/s1
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Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of BACE2 (unknown origin)

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126999
BindingDB Entry DOI: 10.7270/Q2W95DRH
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50545175
PNG
(CHEMBL4643511)
Show SMILES NC1=N[C@@](CF)(CCC1(F)F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:1|
Show InChI InChI=1S/C18H16F5N5O2/c19-8-17(3-4-18(22,23)16(24)28-17)11-5-10(1-2-12(11)21)27-15(29)13-6-26-14(7-25-13)30-9-20/h1-2,5-7H,3-4,8-9H2,(H2,24,28)(H,27,29)/t17-/m1/s1
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Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of BACE2 (unknown origin)

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126999
BindingDB Entry DOI: 10.7270/Q2W95DRH
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50545177
PNG
(CHEMBL4635770)
Show SMILES [H][C@@]12COCC[C@@]1(N=C(N)C(F)(F)C2)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:8|
Show InChI InChI=1S/C20H19F4N5O3/c21-10-32-16-8-26-15(7-27-16)17(30)28-12-1-2-14(22)13(5-12)19-3-4-31-9-11(19)6-20(23,24)18(25)29-19/h1-2,5,7-8,11H,3-4,6,9-10H2,(H2,25,29)(H,28,30)/t11-,19+/m1/s1
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Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) assessed as reduction in Abeta42 level by cell based assay

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126999
BindingDB Entry DOI: 10.7270/Q2W95DRH
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50545174
PNG
(CHEMBL4637181)
Show SMILES C[C@]1(CCC(F)(F)C(N)=N1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,c:8|
Show InChI InChI=1S/C18H17F4N5O2/c1-17(4-5-18(21,22)16(23)27-17)11-6-10(2-3-12(11)20)26-15(28)13-7-25-14(8-24-13)29-9-19/h2-3,6-8H,4-5,9H2,1H3,(H2,23,27)(H,26,28)/t17-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126999
BindingDB Entry DOI: 10.7270/Q2W95DRH
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50545177
PNG
(CHEMBL4635770)
Show SMILES [H][C@@]12COCC[C@@]1(N=C(N)C(F)(F)C2)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:8|
Show InChI InChI=1S/C20H19F4N5O3/c21-10-32-16-8-26-15(7-27-16)17(30)28-12-1-2-14(22)13(5-12)19-3-4-31-9-11(19)6-20(23,24)18(25)29-19/h1-2,5,7-8,11H,3-4,6,9-10H2,(H2,25,29)(H,28,30)/t11-,19+/m1/s1
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Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of BACE2 (unknown origin)

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126999
BindingDB Entry DOI: 10.7270/Q2W95DRH
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50545177
PNG
(CHEMBL4635770)
Show SMILES [H][C@@]12COCC[C@@]1(N=C(N)C(F)(F)C2)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:8|
Show InChI InChI=1S/C20H19F4N5O3/c21-10-32-16-8-26-15(7-27-16)17(30)28-12-1-2-14(22)13(5-12)19-3-4-31-9-11(19)6-20(23,24)18(25)29-19/h1-2,5,7-8,11H,3-4,6,9-10H2,(H2,25,29)(H,28,30)/t11-,19+/m1/s1
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Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human ERG

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126999
BindingDB Entry DOI: 10.7270/Q2W95DRH
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50545177
PNG
(CHEMBL4635770)
Show SMILES [H][C@@]12COCC[C@@]1(N=C(N)C(F)(F)C2)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:8|
Show InChI InChI=1S/C20H19F4N5O3/c21-10-32-16-8-26-15(7-27-16)17(30)28-12-1-2-14(22)13(5-12)19-3-4-31-9-11(19)6-20(23,24)18(25)29-19/h1-2,5,7-8,11H,3-4,6,9-10H2,(H2,25,29)(H,28,30)/t11-,19+/m1/s1
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Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126999
BindingDB Entry DOI: 10.7270/Q2W95DRH
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50545176
PNG
(CHEMBL4637358)
Show SMILES [H][C@@]12CCOC[C@@]1(N=C(N)C(F)(F)C2)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:8|
Show InChI InChI=1S/C20H19F4N5O3/c21-10-32-16-8-26-15(7-27-16)17(30)28-12-1-2-14(22)13(5-12)19-9-31-4-3-11(19)6-20(23,24)18(25)29-19/h1-2,5,7-8,11H,3-4,6,9-10H2,(H2,25,29)(H,28,30)/t11-,19-/m0/s1
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Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human ERG

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126999
BindingDB Entry DOI: 10.7270/Q2W95DRH
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50545176
PNG
(CHEMBL4637358)
Show SMILES [H][C@@]12CCOC[C@@]1(N=C(N)C(F)(F)C2)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:8|
Show InChI InChI=1S/C20H19F4N5O3/c21-10-32-16-8-26-15(7-27-16)17(30)28-12-1-2-14(22)13(5-12)19-9-31-4-3-11(19)6-20(23,24)18(25)29-19/h1-2,5,7-8,11H,3-4,6,9-10H2,(H2,25,29)(H,28,30)/t11-,19-/m0/s1
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Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126999
BindingDB Entry DOI: 10.7270/Q2W95DRH
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50545175
PNG
(CHEMBL4643511)
Show SMILES NC1=N[C@@](CF)(CCC1(F)F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:1|
Show InChI InChI=1S/C18H16F5N5O2/c19-8-17(3-4-18(22,23)16(24)28-17)11-5-10(1-2-12(11)21)27-15(29)13-6-26-14(7-25-13)30-9-20/h1-2,5-7H,3-4,8-9H2,(H2,24,28)(H,27,29)/t17-/m1/s1
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Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human ERG

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126999
BindingDB Entry DOI: 10.7270/Q2W95DRH
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50545175
PNG
(CHEMBL4643511)
Show SMILES NC1=N[C@@](CF)(CCC1(F)F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:1|
Show InChI InChI=1S/C18H16F5N5O2/c19-8-17(3-4-18(22,23)16(24)28-17)11-5-10(1-2-12(11)21)27-15(29)13-6-26-14(7-25-13)30-9-20/h1-2,5-7H,3-4,8-9H2,(H2,24,28)(H,27,29)/t17-/m1/s1
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Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126999
BindingDB Entry DOI: 10.7270/Q2W95DRH
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50545175
PNG
(CHEMBL4643511)
Show SMILES NC1=N[C@@](CF)(CCC1(F)F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:1|
Show InChI InChI=1S/C18H16F5N5O2/c19-8-17(3-4-18(22,23)16(24)28-17)11-5-10(1-2-12(11)21)27-15(29)13-6-26-14(7-25-13)30-9-20/h1-2,5-7H,3-4,8-9H2,(H2,24,28)(H,27,29)/t17-/m1/s1
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Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126999
BindingDB Entry DOI: 10.7270/Q2W95DRH
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM50545175
PNG
(CHEMBL4643511)
Show SMILES NC1=N[C@@](CF)(CCC1(F)F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:1|
Show InChI InChI=1S/C18H16F5N5O2/c19-8-17(3-4-18(22,23)16(24)28-17)11-5-10(1-2-12(11)21)27-15(29)13-6-26-14(7-25-13)30-9-20/h1-2,5-7H,3-4,8-9H2,(H2,24,28)(H,27,29)/t17-/m1/s1
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Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 (unknown origin)

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126999
BindingDB Entry DOI: 10.7270/Q2W95DRH
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50545175
PNG
(CHEMBL4643511)
Show SMILES NC1=N[C@@](CF)(CCC1(F)F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:1|
Show InChI InChI=1S/C18H16F5N5O2/c19-8-17(3-4-18(22,23)16(24)28-17)11-5-10(1-2-12(11)21)27-15(29)13-6-26-14(7-25-13)30-9-20/h1-2,5-7H,3-4,8-9H2,(H2,24,28)(H,27,29)/t17-/m1/s1
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Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126999
BindingDB Entry DOI: 10.7270/Q2W95DRH
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50545175
PNG
(CHEMBL4643511)
Show SMILES NC1=N[C@@](CF)(CCC1(F)F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:1|
Show InChI InChI=1S/C18H16F5N5O2/c19-8-17(3-4-18(22,23)16(24)28-17)11-5-10(1-2-12(11)21)27-15(29)13-6-26-14(7-25-13)30-9-20/h1-2,5-7H,3-4,8-9H2,(H2,24,28)(H,27,29)/t17-/m1/s1
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Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126999
BindingDB Entry DOI: 10.7270/Q2W95DRH
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50545175
PNG
(CHEMBL4643511)
Show SMILES NC1=N[C@@](CF)(CCC1(F)F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:1|
Show InChI InChI=1S/C18H16F5N5O2/c19-8-17(3-4-18(22,23)16(24)28-17)11-5-10(1-2-12(11)21)27-15(29)13-6-26-14(7-25-13)30-9-20/h1-2,5-7H,3-4,8-9H2,(H2,24,28)(H,27,29)/t17-/m1/s1
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Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126999
BindingDB Entry DOI: 10.7270/Q2W95DRH
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50545174
PNG
(CHEMBL4637181)
Show SMILES C[C@]1(CCC(F)(F)C(N)=N1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,c:8|
Show InChI InChI=1S/C18H17F4N5O2/c1-17(4-5-18(21,22)16(23)27-17)11-6-10(2-3-12(11)20)26-15(28)13-7-25-14(8-24-13)29-9-19/h2-3,6-8H,4-5,9H2,1H3,(H2,23,27)(H,26,28)/t17-/m0/s1
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Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human ERG

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126999
BindingDB Entry DOI: 10.7270/Q2W95DRH
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50545179
PNG
(CHEMBL4636350)
Show SMILES [H][C@@]12C[C@H](CF)OC[C@@]1(N=C(N)C(F)(F)C2)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:10|
Show InChI InChI=1S/C21H20F5N5O3/c22-6-13-3-11-5-21(25,26)19(27)31-20(11,9-33-13)14-4-12(1-2-15(14)24)30-18(32)16-7-29-17(8-28-16)34-10-23/h1-2,4,7-8,11,13H,3,5-6,9-10H2,(H2,27,31)(H,30,32)/t11-,13+,20-/m0/s1
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Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human ERG

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126999
BindingDB Entry DOI: 10.7270/Q2W95DRH
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50545179
PNG
(CHEMBL4636350)
Show SMILES [H][C@@]12C[C@H](CF)OC[C@@]1(N=C(N)C(F)(F)C2)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:10|
Show InChI InChI=1S/C21H20F5N5O3/c22-6-13-3-11-5-21(25,26)19(27)31-20(11,9-33-13)14-4-12(1-2-15(14)24)30-18(32)16-7-29-17(8-28-16)34-10-23/h1-2,4,7-8,11,13H,3,5-6,9-10H2,(H2,27,31)(H,30,32)/t11-,13+,20-/m0/s1
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Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126999
BindingDB Entry DOI: 10.7270/Q2W95DRH
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50545178
PNG
(CHEMBL4648883)
Show SMILES [H][C@@]12C[C@H](C)OC[C@@]1(N=C(N)C(F)(F)C2)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:9|
Show InChI InChI=1S/C21H21F4N5O3/c1-11-4-12-6-21(24,25)19(26)30-20(12,9-32-11)14-5-13(2-3-15(14)23)29-18(31)16-7-28-17(8-27-16)33-10-22/h2-3,5,7-8,11-12H,4,6,9-10H2,1H3,(H2,26,30)(H,29,31)/t11-,12-,20-/m0/s1
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Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human ERG

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126999
BindingDB Entry DOI: 10.7270/Q2W95DRH
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50545178
PNG
(CHEMBL4648883)
Show SMILES [H][C@@]12C[C@H](C)OC[C@@]1(N=C(N)C(F)(F)C2)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:9|
Show InChI InChI=1S/C21H21F4N5O3/c1-11-4-12-6-21(24,25)19(26)30-20(12,9-32-11)14-5-13(2-3-15(14)23)29-18(31)16-7-28-17(8-27-16)33-10-22/h2-3,5,7-8,11-12H,4,6,9-10H2,1H3,(H2,26,30)(H,29,31)/t11-,12-,20-/m0/s1
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Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126999
BindingDB Entry DOI: 10.7270/Q2W95DRH
More data for this
Ligand-Target Pair