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Compile Data Set for Download or QSAR

Found 164 hits with Last Name = 'fennell' and Initial = 'kf'   
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
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466897
PNG
(CHEMBL4287715)
Show SMILES Cn1cc(C2CCN(CC2)C(=O)C2CCCC2)c2cc(NC(=O)c3cc(ccn3)C#N)ccc12
Show InChI InChI=1S/C27H29N5O2/c1-31-17-23(19-9-12-32(13-10-19)27(34)20-4-2-3-5-20)22-15-21(6-7-25(22)31)30-26(33)24-14-18(16-28)8-11-29-24/h6-8,11,14-15,17,19-20H,2-5,9-10,12-13H2,1H3,(H,30,33)
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 20n/an/an/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Displacement of [3H]-25-hydroxycholesterol from human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cell...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466891
PNG
(CHEMBL4281109)
Show SMILES Cn1cc(C2CCN(CC2)C(=O)C2CCCCC2)c2cc(NC(=O)c3cc(ccn3)C#N)ccc12
Show InChI InChI=1S/C28H31N5O2/c1-32-18-24(20-10-13-33(14-11-20)28(35)21-5-3-2-4-6-21)23-16-22(7-8-26(23)32)31-27(34)25-15-19(17-29)9-12-30-25/h7-9,12,15-16,18,20-21H,2-6,10-11,13-14H2,1H3,(H,31,34)
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 20n/an/an/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Displacement of [3H]-25-hydroxycholesterol from human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cell...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466893
PNG
(CHEMBL4291727)
Show SMILES Cn1cc(C2CCN(CC2)C(=O)C2CCCC2)c2cc(NC(=O)c3cccc(c3)C#N)ccc12
Show InChI InChI=1S/C28H30N4O2/c1-31-18-25(20-11-13-32(14-12-20)28(34)21-6-2-3-7-21)24-16-23(9-10-26(24)31)30-27(33)22-8-4-5-19(15-22)17-29/h4-5,8-10,15-16,18,20-21H,2-3,6-7,11-14H2,1H3,(H,30,33)
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 50n/an/an/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Displacement of [3H]-25-hydroxycholesterol from human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cell...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466892
PNG
(CHEMBL4283871)
Show SMILES O=C(Nc1ccc2[nH]cc(C3CCN(CC3)C(=O)C3CCCC3)c2c1)c1cccc(c1)C#N
Show InChI InChI=1S/C27H28N4O2/c28-16-18-4-3-7-21(14-18)26(32)30-22-8-9-25-23(15-22)24(17-29-25)19-10-12-31(13-11-19)27(33)20-5-1-2-6-20/h3-4,7-9,14-15,17,19-20,29H,1-2,5-6,10-13H2,(H,30,32)
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 1.20E+3n/an/an/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Displacement of [3H]-25-hydroxycholesterol from human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cell...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466913
PNG
(CHEMBL4289304)
Show SMILES CCn1cc(C2CCN(CC2)C(=O)C2CCCC2)c2cc(NC(=O)c3cc(ccn3)C#N)ccc12
Show InChI InChI=1S/C28H31N5O2/c1-2-32-18-24(20-10-13-33(14-11-20)28(35)21-5-3-4-6-21)23-16-22(7-8-26(23)32)31-27(34)25-15-19(17-29)9-12-30-25/h7-9,12,15-16,18,20-21H,2-6,10-11,13-14H2,1H3,(H,31,34)
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 1.90E+4n/an/an/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Displacement of [3H]-25-hydroxycholesterol from human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cell...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50166893
PNG
(2-(3,4-Dimethoxy-benzyl)-7-[(R)-1-((R)-1-hydroxy-e...)
Show SMILES COc1ccc(Cc2nn3c(nc(C)c3c(=O)[nH]2)[C@@H](CCCc2ccccc2)[C@@H](C)O)cc1OC
Show InChI InChI=1S/C27H32N4O4/c1-17-25-27(33)29-24(16-20-13-14-22(34-3)23(15-20)35-4)30-31(25)26(28-17)21(18(2)32)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,18,21,32H,8,11-12,16H2,1-4H3,(H,29,30,33)/t18-,21+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay

J Med Chem 60: 5673-5698 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00397
BindingDB Entry DOI: 10.7270/Q2VX0JNT
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM9049
PNG
(US11419874, Example 15 | US8829010, 35 | US8829010...)
Show SMILES Cn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C20H18F3N7/c1-28-17(12-4-6-13(7-5-12)20(21,22)23)14(10-26-28)16-15-18(29(2)27-16)24-11-25-19(15)30-8-3-9-30/h4-7,10-11H,3,8-9H2,1-2H3
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n/an/a 1.60n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay

J Med Chem 60: 5673-5698 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00397
BindingDB Entry DOI: 10.7270/Q2VX0JNT
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM130958
PNG
(US8829010, 9)
Show SMILES CCc1ccc(cc1)-c1c(cnn1C)-c1nn(C)c2ncnc(N3CCC3)c12
Show InChI InChI=1S/C21H23N7/c1-4-14-6-8-15(9-7-14)19-16(12-24-26(19)2)18-17-20(27(3)25-18)22-13-23-21(17)28-10-5-11-28/h6-9,12-13H,4-5,10-11H2,1-3H3
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n/an/a 2n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay

J Med Chem 60: 5673-5698 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00397
BindingDB Entry DOI: 10.7270/Q2VX0JNT
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466890
PNG
(CHEMBL4290728)
Show SMILES Cc1c(NC(=O)c2cccc(c2)C#N)ccc2n(C)cc(C3CCN(CC3)C(=O)C3CCCC3)c12
Show InChI InChI=1S/C29H32N4O2/c1-19-25(31-28(34)23-9-5-6-20(16-23)17-30)10-11-26-27(19)24(18-32(26)2)21-12-14-33(15-13-21)29(35)22-7-3-4-8-22/h5-6,9-11,16,18,21-22H,3-4,7-8,12-15H2,1-2H3,(H,31,34)
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n/an/a 3.30n/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL17A production after 6 days by sandwich ELISA

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM130982
PNG
(US8829010, 33)
Show SMILES Cn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(cc1)C1CC1
Show InChI InChI=1S/C22H23N7/c1-27-20(16-8-6-15(7-9-16)14-4-5-14)17(12-25-27)19-18-21(28(2)26-19)23-13-24-22(18)29-10-3-11-29/h6-9,12-14H,3-5,10-11H2,1-2H3
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n/an/a 3.40n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay

J Med Chem 60: 5673-5698 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00397
BindingDB Entry DOI: 10.7270/Q2VX0JNT
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM130966
PNG
(US8829010, 17)
Show SMILES CCc1ccc(cc1)-c1c(cnn1C)-c1nn(C)c2ncnc(N3CC(C3)NC(=O)OC)c12
Show InChI InChI=1S/C23H26N8O2/c1-5-14-6-8-15(9-7-14)20-17(10-26-29(20)2)19-18-21(30(3)28-19)24-13-25-22(18)31-11-16(12-31)27-23(32)33-4/h6-10,13,16H,5,11-12H2,1-4H3,(H,27,32)
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n/an/a 3.60n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
The inhibition activity of 5-HT1A at 1 uM

J Med Chem 60: 5673-5698 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00397
BindingDB Entry DOI: 10.7270/Q2VX0JNT
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM189877
PNG
(US10227346, Example 5 | US10426135, Example 5 | US...)
Show SMILES CC(C)C(=O)N1CCC(CC1)c1cn(C)c2ncc(NC(=O)c3cccc(c3)C#N)c(c12)C(F)(F)F
Show InChI InChI=1S/C26H26F3N5O2/c1-15(2)25(36)34-9-7-17(8-10-34)19-14-33(3)23-21(19)22(26(27,28)29)20(13-31-23)32-24(35)18-6-4-5-16(11-18)12-30/h4-6,11,13-15,17H,7-10H2,1-3H3,(H,32,35)
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n/an/a 4.10n/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Inverse agonist activity at human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cells assessed as inhibi...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50166893
PNG
(2-(3,4-Dimethoxy-benzyl)-7-[(R)-1-((R)-1-hydroxy-e...)
Show SMILES COc1ccc(Cc2nn3c(nc(C)c3c(=O)[nH]2)[C@@H](CCCc2ccccc2)[C@@H](C)O)cc1OC
Show InChI InChI=1S/C27H32N4O4/c1-17-25-27(33)29-24(16-20-13-14-22(34-3)23(15-20)35-4)30-31(25)26(28-17)21(18(2)32)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,18,21,32H,8,11-12,16H2,1-4H3,(H,29,30,33)/t18-,21+/m1/s1
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n/an/a 4.70n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of PDE2A (unknown origin)

J Med Chem 60: 5673-5698 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00397
BindingDB Entry DOI: 10.7270/Q2VX0JNT
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466912
PNG
(CHEMBL4283051)
Show SMILES Cn1cc(C2CCN(CC2)C(=O)C2CCCC2)c2cc(NC(=O)c3cc(ccn3)C#N)cnc12
Show InChI InChI=1S/C26H28N6O2/c1-31-16-22(18-7-10-32(11-8-18)26(34)19-4-2-3-5-19)21-13-20(15-29-24(21)31)30-25(33)23-12-17(14-27)6-9-28-23/h6,9,12-13,15-16,18-19H,2-5,7-8,10-11H2,1H3,(H,30,33)
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n/an/a 4.80n/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Inverse agonist activity at human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cells assessed as inhibi...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM130956
PNG
(US8829010, 7)
Show SMILES CCc1ccc(cc1)-c1c(cnn1C)-c1nn(C)c2ncnc(N3CC[C@H](C3)N(C)C)c12 |r|
Show InChI InChI=1S/C24H30N8/c1-6-16-7-9-17(10-8-16)22-19(13-27-30(22)4)21-20-23(31(5)28-21)25-15-26-24(20)32-12-11-18(14-32)29(2)3/h7-10,13,15,18H,6,11-12,14H2,1-5H3/t18-/m1/s1
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n/an/a 4.90n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay

J Med Chem 60: 5673-5698 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00397
BindingDB Entry DOI: 10.7270/Q2VX0JNT
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466897
PNG
(CHEMBL4287715)
Show SMILES Cn1cc(C2CCN(CC2)C(=O)C2CCCC2)c2cc(NC(=O)c3cc(ccn3)C#N)ccc12
Show InChI InChI=1S/C27H29N5O2/c1-31-17-23(19-9-12-32(13-10-19)27(34)20-4-2-3-5-20)22-15-21(6-7-25(22)31)30-26(33)24-14-18(16-28)8-11-29-24/h6-8,11,14-15,17,19-20H,2-5,9-10,12-13H2,1H3,(H,30,33)
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n/an/a 5n/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Inverse agonist activity at human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cells assessed as inhibi...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
Lysophospholipase-like protein 1


(Homo sapiens (Human))		BDBM195581
PNG
((2R,3R)-2-(3-ethynylphenyl)-1-(3-(4-(2-morpholinop...)
Show SMILES OC(=O)[C@@H]1CCCN([C@H]1c1cccc(c1)C#C)C(=O)n1cnc(n1)-c1ccc(cc1)-c1cnc(nc1)N1CCOCC1
Show InChI InChI=1S/C31H29N7O4/c1-2-21-5-3-6-24(17-21)27-26(29(39)40)7-4-12-37(27)31(41)38-20-34-28(35-38)23-10-8-22(9-11-23)25-18-32-30(33-19-25)36-13-15-42-16-14-36/h1,3,5-6,8-11,17-20,26-27H,4,7,12-16H2,(H,39,40)/t26-,27+/m1/s1
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n/an/a 5n/an/an/an/a7.5n/a



Pfizer Inc.



Assay Description
For determination of IC50 values for LYPLAL1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of...

ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Rattus norvegicus (rat))		BDBM50350800
PNG
(CHEMBL1819135)
Show SMILES COc1cc2ncnc(-c3cccnc3)c2cc1OCCc1ccc2ccccc2n1
Show InChI InChI=1S/C25H20N4O2/c1-30-23-14-22-20(25(28-16-27-22)18-6-4-11-26-15-18)13-24(23)31-12-10-19-9-8-17-5-2-3-7-21(17)29-19/h2-9,11,13-16H,10,12H2,1H3
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n/an/a 5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat PDE10A expressed in Sf9 cells using [3H]cAMP after 30 mins by scintillation proximity assay

J Med Chem 54: 4536-47 (2011)


Article DOI: 10.1021/jm2001508
BindingDB Entry DOI: 10.7270/Q2PN961Q
More data for this
Ligand-Target Pair
Liver carboxylesterase 1


(Homo sapiens (Human))		BDBM195575
PNG
((R)-(3-(4-(2-morpholinopyrimidin-5-yl)phenyl)-1H-1...)
Show SMILES O=C(N1CCCC[C@@H]1c1ccccc1)n1cnc(n1)-c1ccc(cc1)-c1cnc(nc1)N1CCOCC1
Show InChI InChI=1S/C28H29N7O2/c36-28(34-13-5-4-8-25(34)22-6-2-1-3-7-22)35-20-31-26(32-35)23-11-9-21(10-12-23)24-18-29-27(30-19-24)33-14-16-37-17-15-33/h1-3,6-7,9-12,18-20,25H,4-5,8,13-17H2/t25-/m1/s1
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n/an/a 5n/an/an/an/a7.5n/a



Pfizer Inc.



Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...

ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Liver carboxylesterase 1


(Homo sapiens (Human))		BDBM195574
PNG
((R)-(2-phenylpiperidin-1-yl)(3-(4-(pyridin-3-yl)ph...)
Show SMILES O=C(N1CCCC[C@@H]1c1ccccc1)n1cnc(n1)-c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C25H23N5O/c31-25(29-16-5-4-10-23(29)20-7-2-1-3-8-20)30-18-27-24(28-30)21-13-11-19(12-14-21)22-9-6-15-26-17-22/h1-3,6-9,11-15,17-18,23H,4-5,10,16H2/t23-/m1/s1
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Pfizer Inc.



Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...

ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Liver carboxylesterase 1


(Homo sapiens (Human))		BDBM195572
PNG
((R)-N,N-dimethyl-4'-(2-(2-phenylpiperidine-1-c...)
Show SMILES CN(C)S(=O)(=O)c1ccc(cc1)-c1ccc(cc1)-c1cnn(n1)C(=O)N1CCCC[C@@H]1c1ccccc1
Show InChI InChI=1S/C28H29N5O3S/c1-31(2)37(35,36)25-17-15-22(16-18-25)21-11-13-23(14-12-21)26-20-29-33(30-26)28(34)32-19-7-6-10-27(32)24-8-4-3-5-9-24/h3-5,8-9,11-18,20,27H,6-7,10,19H2,1-2H3/t27-/m1/s1
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Pfizer Inc.



Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...

ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Liver carboxylesterase 1


(Homo sapiens (Human))		BDBM195571
PNG
((R)-4'-(2-(2-phenylpiperidine-1-carbonyl)-2H-1...)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(cc1)-c1cnn(n1)C(=O)N1CCCC[C@@H]1c1ccccc1
Show InChI InChI=1S/C27H24N4O3/c32-26(33)23-15-11-20(12-16-23)19-9-13-21(14-10-19)24-18-28-31(29-24)27(34)30-17-5-4-8-25(30)22-6-2-1-3-7-22/h1-3,6-7,9-16,18,25H,4-5,8,17H2,(H,32,33)/t25-/m1/s1
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Pfizer Inc.



Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...

ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Liver carboxylesterase 1


(Homo sapiens (Human))		BDBM195570
PNG
((S)-4'-(2-(2-phenylpiperidine-1-carbonyl)-2H-1...)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(cc1)-c1cnn(n1)C(=O)N1CCCC[C@H]1c1ccccc1
Show InChI InChI=1S/C27H24N4O3/c32-26(33)23-15-11-20(12-16-23)19-9-13-21(14-10-19)24-18-28-31(29-24)27(34)30-17-5-4-8-25(30)22-6-2-1-3-7-22/h1-3,6-7,9-16,18,25H,4-5,8,17H2,(H,32,33)/t25-/m0/s1
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Pfizer Inc.



Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...

ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466890
PNG
(CHEMBL4290728)
Show SMILES Cc1c(NC(=O)c2cccc(c2)C#N)ccc2n(C)cc(C3CCN(CC3)C(=O)C3CCCC3)c12
Show InChI InChI=1S/C29H32N4O2/c1-19-25(31-28(34)23-9-5-6-20(16-23)17-30)10-11-26-27(19)24(18-32(26)2)21-12-14-33(15-13-21)29(35)22-7-3-4-8-22/h5-6,9-11,16,18,21-22H,3-4,7-8,12-15H2,1-2H3,(H,31,34)
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n/an/a 5n/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Inverse agonist activity at human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cells assessed as inhibi...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466891
PNG
(CHEMBL4281109)
Show SMILES Cn1cc(C2CCN(CC2)C(=O)C2CCCCC2)c2cc(NC(=O)c3cc(ccn3)C#N)ccc12
Show InChI InChI=1S/C28H31N5O2/c1-32-18-24(20-10-13-33(14-11-20)28(35)21-5-3-2-4-6-21)23-16-22(7-8-26(23)32)31-27(34)25-15-19(17-29)9-12-30-25/h7-9,12,15-16,18,20-21H,2-6,10-11,13-14H2,1H3,(H,31,34)
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Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Inverse agonist activity at human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cells assessed as inhibi...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466893
PNG
(CHEMBL4291727)
Show SMILES Cn1cc(C2CCN(CC2)C(=O)C2CCCC2)c2cc(NC(=O)c3cccc(c3)C#N)ccc12
Show InChI InChI=1S/C28H30N4O2/c1-31-18-25(20-11-13-32(14-12-20)28(34)21-6-2-3-7-21)24-16-23(9-10-26(24)31)30-27(33)22-8-4-5-19(15-22)17-29/h4-5,8-10,15-16,18,20-21H,2-3,6-7,11-14H2,1H3,(H,30,33)
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n/an/a 5.5n/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Inverse agonist activity at human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cells assessed as inhibi...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM130989
PNG
(US8829010, 40)
Show SMILES CCc1ccc(cc1)-c1c(cnn1C)-c1nn(C)c2ncnc(N3CC(C3)OC)c12
Show InChI InChI=1S/C22H25N7O/c1-5-14-6-8-15(9-7-14)20-17(10-25-27(20)2)19-18-21(28(3)26-19)23-13-24-22(18)29-11-16(12-29)30-4/h6-10,13,16H,5,11-12H2,1-4H3
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n/an/a 5.80n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay

J Med Chem 60: 5673-5698 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00397
BindingDB Entry DOI: 10.7270/Q2VX0JNT
More data for this
Ligand-Target Pair
Lysophospholipase-like protein 1


(Homo sapiens (Human))		BDBM195580
PNG
((2R,3R)-1-(3-(4-(2-morpholinopyrimidin-5-yl)phenyl...)
Show SMILES OC(=O)[C@@H]1CCCN([C@H]1c1ccccc1)C(=O)n1cnc(n1)-c1ccc(cc1)-c1cnc(nc1)N1CCOCC1
Show InChI InChI=1S/C29H29N7O4/c37-27(38)24-7-4-12-35(25(24)21-5-2-1-3-6-21)29(39)36-19-32-26(33-36)22-10-8-20(9-11-22)23-17-30-28(31-18-23)34-13-15-40-16-14-34/h1-3,5-6,8-11,17-19,24-25H,4,7,12-16H2,(H,37,38)/t24-,25+/m1/s1
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n/an/a 6n/an/an/an/a7.5n/a



Pfizer Inc.



Assay Description
For determination of IC50 values for LYPLAL1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of...

ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Liver carboxylesterase 1


(Homo sapiens (Human))		BDBM195573
PNG
((R)-4'-(1-(2-phenylpiperidine-1-carbonyl)-1H-1...)
Show SMILES CN(C)S(=O)(=O)c1ccc(cc1)-c1ccc(cc1)-c1ncn(n1)C(=O)N1CCCC[C@@H]1c1ccccc1
Show InChI InChI=1S/C26H25N5O3S/c27-35(33,34)23-15-13-20(14-16-23)19-9-11-22(12-10-19)25-28-18-31(29-25)26(32)30-17-5-4-8-24(30)21-6-2-1-3-7-21/h1-3,6-7,9-16,18,24H,4-5,8,17H2,(H2,27,33,34)/t24-/m1/s1
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Pfizer Inc.



Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...

ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Lysophospholipase-like protein 1


(Homo sapiens (Human))		BDBM195575
PNG
((R)-(3-(4-(2-morpholinopyrimidin-5-yl)phenyl)-1H-1...)
Show SMILES O=C(N1CCCC[C@@H]1c1ccccc1)n1cnc(n1)-c1ccc(cc1)-c1cnc(nc1)N1CCOCC1
Show InChI InChI=1S/C28H29N7O2/c36-28(34-13-5-4-8-25(34)22-6-2-1-3-7-22)35-20-31-26(32-35)23-11-9-21(10-12-23)24-18-29-27(30-19-24)33-14-16-37-17-15-33/h1-3,6-7,9-12,18-20,25H,4-5,8,13-17H2/t25-/m1/s1
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Pfizer Inc.



Assay Description
For determination of IC50 values for LYPLAL1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of...

ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50239842
PNG
(CHEMBL4085594)
Show SMILES CCCOc1cncc2nnc(-c3cnn(C)c3-c3ccc(CC)cc3)n12
Show InChI InChI=1S/C20H22N6O/c1-4-10-27-18-13-21-12-17-23-24-20(26(17)18)16-11-22-25(3)19(16)15-8-6-14(5-2)7-9-15/h6-9,11-13H,4-5,10H2,1-3H3
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n/an/a 7.10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay

J Med Chem 60: 5673-5698 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00397
BindingDB Entry DOI: 10.7270/Q2VX0JNT
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466914
PNG
(CHEMBL4283312)
Show SMILES CC(C)C(=O)N1CCC(CC1)c1cn(C)c2ncc(NC(=O)c3ccc(Cl)c(c3)C#N)c(C)c12
Show InChI InChI=1S/C26H28ClN5O2/c1-15(2)26(34)32-9-7-17(8-10-32)20-14-31(4)24-23(20)16(3)22(13-29-24)30-25(33)18-5-6-21(27)19(11-18)12-28/h5-6,11,13-15,17H,7-10H2,1-4H3,(H,30,33)
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Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Inverse agonist activity at human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cells assessed as inhibi...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50239841
PNG
(CHEMBL4101083)
Show SMILES CCc1ccc(cc1)-c1c(cnn1C)-c1nn(C)c2ncnc(N3CCCC3)c12
Show InChI InChI=1S/C22H25N7/c1-4-15-7-9-16(10-8-15)20-17(13-25-27(20)2)19-18-21(28(3)26-19)23-14-24-22(18)29-11-5-6-12-29/h7-10,13-14H,4-6,11-12H2,1-3H3
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n/an/a 7.80n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay

J Med Chem 60: 5673-5698 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00397
BindingDB Entry DOI: 10.7270/Q2VX0JNT
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466915
PNG
(CHEMBL4282848)
Show SMILES Cn1cc(C2CCN(CC2)C(=O)C2CCCC2)c2cc(NC(=O)c3cccc(c3)C#N)cnc12
Show InChI InChI=1S/C27H29N5O2/c1-31-17-24(19-9-11-32(12-10-19)27(34)20-6-2-3-7-20)23-14-22(16-29-25(23)31)30-26(33)21-8-4-5-18(13-21)15-28/h4-5,8,13-14,16-17,19-20H,2-3,6-7,9-12H2,1H3,(H,30,33)
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Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Inverse agonist activity at human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cells assessed as inhibi...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A


(Homo sapiens (Human))		BDBM50350802
PNG
(CHEMBL1819121)
Show SMILES COc1cc2ncnc(N3CCCC(C3)c3ccccc3)c2cc1OC
Show InChI InChI=1S/C21H23N3O2/c1-25-19-11-17-18(12-20(19)26-2)22-14-23-21(17)24-10-6-9-16(13-24)15-7-4-3-5-8-15/h3-5,7-8,11-12,14,16H,6,9-10,13H2,1-2H3
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n/an/a 8.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of PDE3A

J Med Chem 54: 4536-47 (2011)


Article DOI: 10.1021/jm2001508
BindingDB Entry DOI: 10.7270/Q2PN961Q
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM130986
PNG
(US8829010, 37)
Show SMILES Cn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(cn1)C1CC1
Show InChI InChI=1S/C21H22N8/c1-27-19(16-7-6-14(10-22-16)13-4-5-13)15(11-25-27)18-17-20(28(2)26-18)23-12-24-21(17)29-8-3-9-29/h6-7,10-13H,3-5,8-9H2,1-2H3
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay

J Med Chem 60: 5673-5698 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00397
BindingDB Entry DOI: 10.7270/Q2VX0JNT
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM130953
PNG
(US8829010, 4)
Show SMILES Cn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(cn1)C(F)(F)F
Show InChI InChI=1S/C19H17F3N8/c1-28-16(13-5-4-11(8-23-13)19(20,21)22)12(9-26-28)15-14-17(29(2)27-15)24-10-25-18(14)30-6-3-7-30/h4-5,8-10H,3,6-7H2,1-2H3
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n/an/a 8.90n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay

J Med Chem 60: 5673-5698 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00397
BindingDB Entry DOI: 10.7270/Q2VX0JNT
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM189877
PNG
(US10227346, Example 5 | US10426135, Example 5 | US...)
Show SMILES CC(C)C(=O)N1CCC(CC1)c1cn(C)c2ncc(NC(=O)c3cccc(c3)C#N)c(c12)C(F)(F)F
Show InChI InChI=1S/C26H26F3N5O2/c1-15(2)25(36)34-9-7-17(8-10-34)19-14-33(3)23-21(19)22(26(27,28)29)20(13-31-23)32-24(35)18-6-4-5-16(11-18)12-30/h4-6,11,13-15,17H,7-10H2,1-3H3,(H,32,35)
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n/an/a 9.5n/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL17A production after 6 days by sandwich ELISA

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50239845
PNG
(CHEMBL4083369)
Show SMILES CCCOc1cncc2nnc(-c3cnn(C)c3-c3ccc(cc3)C(F)(F)F)n12
Show InChI InChI=1S/C19H17F3N6O/c1-3-8-29-16-11-23-10-15-25-26-18(28(15)16)14-9-24-27(2)17(14)12-4-6-13(7-5-12)19(20,21)22/h4-7,9-11H,3,8H2,1-2H3
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n/an/a 9.70n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay

J Med Chem 60: 5673-5698 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00397
BindingDB Entry DOI: 10.7270/Q2VX0JNT
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466908
PNG
(CHEMBL4283530)
Show SMILES Cc1c(NC(=O)c2cccc(c2)C#N)cnc2n(C)cc(C3CCN(CC3)C(=O)C3CCCCC3)c12
Show InChI InChI=1S/C29H33N5O2/c1-19-25(32-28(35)23-10-6-7-20(15-23)16-30)17-31-27-26(19)24(18-33(27)2)21-11-13-34(14-12-21)29(36)22-8-4-3-5-9-22/h6-7,10,15,17-18,21-22H,3-5,8-9,11-14H2,1-2H3,(H,32,35)
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n/an/a 10n/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Inverse agonist activity at human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cells assessed as inhibi...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM189922
PNG
(US10227346, Example 109 | US10426135, Example 109 ...)
Show SMILES CC(C)CC(=O)N1CCC(CC1)c1cn(C)c2ncc(NC(=O)c3cccc(c3)C#N)c(C)c12
Show InChI InChI=1S/C27H31N5O2/c1-17(2)12-24(33)32-10-8-20(9-11-32)22-16-31(4)26-25(22)18(3)23(15-29-26)30-27(34)21-7-5-6-19(13-21)14-28/h5-7,13,15-17,20H,8-12H2,1-4H3,(H,30,34)
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n/an/a 10n/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Inverse agonist activity at human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cells assessed as inhibi...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Rattus norvegicus (rat))		BDBM50350797
PNG
(CHEMBL1819132)
Show SMILES COc1cc2ncnc(N3CCCC(C3)c3ccccc3)c2cc1OCCCc1nc2ccccc2n1C
Show InChI InChI=1S/C31H33N5O2/c1-35-27-14-7-6-13-25(27)34-30(35)15-9-17-38-29-18-24-26(19-28(29)37-2)32-21-33-31(24)36-16-8-12-23(20-36)22-10-4-3-5-11-22/h3-7,10-11,13-14,18-19,21,23H,8-9,12,15-17,20H2,1-2H3
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n/an/a 10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat PDE10A expressed in Sf9 cells using [3H]cAMP after 30 mins by scintillation proximity assay

J Med Chem 54: 4536-47 (2011)


Article DOI: 10.1021/jm2001508
BindingDB Entry DOI: 10.7270/Q2PN961Q
More data for this
Ligand-Target Pair
Lysophospholipase-like protein 1


(Homo sapiens (Human))		BDBM195578
PNG
((2R, 4R)-1-(3-(4-(2-morpholinopyrimidin-5-yl)pheny...)
Show SMILES OC(=O)[C@@H]1CCN([C@H](C1)c1ccccc1)C(=O)n1cnc(n1)-c1ccc(cc1)-c1cnc(nc1)N1CCOCC1
Show InChI InChI=1S/C29H29N7O4/c37-27(38)23-10-11-35(25(16-23)21-4-2-1-3-5-21)29(39)36-19-32-26(33-36)22-8-6-20(7-9-22)24-17-30-28(31-18-24)34-12-14-40-15-13-34/h1-9,17-19,23,25H,10-16H2,(H,37,38)/t23-,25-/m1/s1
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n/an/a 11n/an/an/an/a7.5n/a



Pfizer Inc.



Assay Description
For determination of IC50 values for LYPLAL1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of...

ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466895
PNG
(CHEMBL4281170)
Show SMILES Cc1c(NC(=O)c2cccc(c2)C#N)cnc2n(C)cc(C3CCN(CC3)C(=O)C3CCC3)c12
Show InChI InChI=1S/C27H29N5O2/c1-17-23(30-26(33)21-8-3-5-18(13-21)14-28)15-29-25-24(17)22(16-31(25)2)19-9-11-32(12-10-19)27(34)20-6-4-7-20/h3,5,8,13,15-16,19-20H,4,6-7,9-12H2,1-2H3,(H,30,33)
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n/an/a 11n/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Inverse agonist activity at human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cells assessed as inhibi...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Rattus norvegicus (rat))		BDBM50350803
PNG
(CHEMBL1819131)
Show SMILES COc1cc2ncnc(N3CCCC(C3)c3ccccc3)c2cc1OCCc1ccc2ccccc2n1
Show InChI InChI=1S/C31H30N4O2/c1-36-29-19-28-26(18-30(29)37-17-15-25-14-13-23-10-5-6-12-27(23)34-25)31(33-21-32-28)35-16-7-11-24(20-35)22-8-3-2-4-9-22/h2-6,8-10,12-14,18-19,21,24H,7,11,15-17,20H2,1H3
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n/an/a 12n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat PDE10A expressed in Sf9 cells using [3H]cAMP after 30 mins by scintillation proximity assay

J Med Chem 54: 4536-47 (2011)


Article DOI: 10.1021/jm2001508
BindingDB Entry DOI: 10.7270/Q2PN961Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Rattus norvegicus (rat))		BDBM50350801
PNG
(CHEMBL1819136)
Show SMILES COc1cc2ncn(C)c(=O)c2cc1OCCc1ccc2ccccc2n1
Show InChI InChI=1S/C21H19N3O3/c1-24-13-22-18-12-19(26-2)20(11-16(18)21(24)25)27-10-9-15-8-7-14-5-3-4-6-17(14)23-15/h3-8,11-13H,9-10H2,1-2H3
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n/an/a 12n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat PDE10A expressed in Sf9 cells using [3H]cAMP after 30 mins by scintillation proximity assay

J Med Chem 54: 4536-47 (2011)


Article DOI: 10.1021/jm2001508
BindingDB Entry DOI: 10.7270/Q2PN961Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466911
PNG
(CHEMBL4288376)
Show SMILES Cc1c(NC(=O)c2cccc(c2)C#N)cnc2n(C)cc(C3CCN(CC3)C(=O)C3CCCC3)c12
Show InChI InChI=1S/C28H31N5O2/c1-18-24(31-27(34)22-9-5-6-19(14-22)15-29)16-30-26-25(18)23(17-32(26)2)20-10-12-33(13-11-20)28(35)21-7-3-4-8-21/h5-6,9,14,16-17,20-21H,3-4,7-8,10-13H2,1-2H3,(H,31,34)
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n/an/a 13n/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Inverse agonist activity at human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cells assessed as inhibi...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466909
PNG
(CHEMBL4284588)
Show SMILES Cc1c(NC(=O)c2cccc(c2)C#N)cnc2n(C)cc(C3CCN(CC3)C(=O)CC3CC3)c12
Show InChI InChI=1S/C27H29N5O2/c1-17-23(30-27(34)21-5-3-4-19(12-21)14-28)15-29-26-25(17)22(16-31(26)2)20-8-10-32(11-9-20)24(33)13-18-6-7-18/h3-5,12,15-16,18,20H,6-11,13H2,1-2H3,(H,30,34)
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Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Inverse agonist activity at human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cells assessed as inhibi...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466908
PNG
(CHEMBL4283530)
Show SMILES Cc1c(NC(=O)c2cccc(c2)C#N)cnc2n(C)cc(C3CCN(CC3)C(=O)C3CCCCC3)c12
Show InChI InChI=1S/C29H33N5O2/c1-19-25(32-28(35)23-10-6-7-20(15-23)16-30)17-31-27-26(19)24(18-33(27)2)21-11-13-34(14-12-21)29(36)22-8-4-3-5-9-22/h6-7,10,15,17-18,21-22H,3-5,8-9,11-14H2,1-2H3,(H,32,35)
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Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL17A production after 6 days by sandwich ELISA

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Rattus norvegicus (rat))		BDBM50350799
PNG
(CHEMBL1819134)
Show SMILES COc1cc2ncnc(N(C)C)c2cc1OCCc1ccc2ccccc2n1
Show InChI InChI=1S/C22H22N4O2/c1-26(2)22-17-12-21(20(27-3)13-19(17)23-14-24-22)28-11-10-16-9-8-15-6-4-5-7-18(15)25-16/h4-9,12-14H,10-11H2,1-3H3
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n/an/a 14n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat PDE10A expressed in Sf9 cells using [3H]cAMP after 30 mins by scintillation proximity assay

J Med Chem 54: 4536-47 (2011)


Article DOI: 10.1021/jm2001508
BindingDB Entry DOI: 10.7270/Q2PN961Q
More data for this
Ligand-Target Pair
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