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Compile Data Set for Download or QSAR

Found 718 hits of ec50 data for polymerid = 2178,50004590,50006271   
Target
(Institution)
LigandTarget
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
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50156370
PNG
(CHEMBL3793436)
Show SMILES COc1ccc(cc1OC)C(C)(C)c1cnc(SCCOc2ccc(cc2)-n2ccnc2)n1-c1ccc(F)cc1
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n/an/an/an/a 0.0570n/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in CHO-K1 cells after 5 hrs by luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50399971
PNG
(CHEMBL2181247)
Show SMILES Fc1ccccc1-c1ccnc2OCC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)Cc12
Show InChI InChI=1S/C23H15F7N2O2/c24-19-4-2-1-3-17(19)16-5-6-31-21-18(16)11-32(20(33)12-34-21)10-13-7-14(22(25,26)27)9-15(8-13)23(28,29)30/h1-9H,10-12H2
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n/an/an/an/a 0.230n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50019474
PNG
(CHEMBL3290717)
Show SMILES Cc1coc2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc34)cc12
Show InChI InChI=1S/C26H22ClN3O3/c1-16-15-32-24-13-20(27)25(12-18(16)24)33-23-8-9-28-14-19(23)26(31)30-11-10-29(17-6-7-17)21-4-2-3-5-22(21)30/h2-5,8-9,12-15,17H,6-7,10-11H2,1H3
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n/an/an/an/a 0.280n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50429128
PNG
(CHEMBL2336232)
Show SMILES CC(C)N(Cc1cccnc1)C(=O)c1c(C)nn(C)c1Oc1cccc(Cl)c1Cl
Show InChI InChI=1S/C21H22Cl2N4O2/c1-13(2)27(12-15-7-6-10-24-11-15)20(28)18-14(3)25-26(4)21(18)29-17-9-5-8-16(22)19(17)23/h5-11,13H,12H2,1-4H3
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n/an/an/an/a 0.300n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP...


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50399970
PNG
(CHEMBL2181229)
Show SMILES Cc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
Show InChI InChI=1S/C24H21Cl2N3O2/c1-15-12-19(26)23(13-18(15)25)31-22-8-9-27-14-17(22)24(30)29-11-10-28(16-6-7-16)20-4-2-3-5-21(20)29/h2-5,8-9,12-14,16H,6-7,10-11H2,1H3
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n/an/an/an/a 0.310n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50019475
PNG
(CHEMBL3290716)
Show SMILES Cc1coc2ccc(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc34)cc12
Show InChI InChI=1S/C26H23N3O3/c1-17-16-31-24-9-8-19(14-20(17)24)32-25-10-11-27-15-21(25)26(30)29-13-12-28(18-6-7-18)22-4-2-3-5-23(22)29/h2-5,8-11,14-16,18H,6-7,12-13H2,1H3
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n/an/an/an/a 0.450n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50399969
PNG
(CHEMBL2181227)
Show SMILES Clc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
Show InChI InChI=1S/C23H18Cl3N3O2/c24-16-11-18(26)22(12-17(16)25)31-21-7-8-27-13-15(21)23(30)29-10-9-28(14-5-6-14)19-3-1-2-4-20(19)29/h1-4,7-8,11-14H,5-6,9-10H2
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n/an/an/an/a 0.460n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)
BDBM50003559
PNG
(CHEMBL3234570)
Show SMILES FC(F)(F)c1nc(cc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N)N1CCN(CC1)C1COC1
Show InChI InChI=1S/C27H32F3N7O2/c28-27(29,30)26-33-23(36-12-10-35(11-13-36)22-17-39-18-22)14-24(34-26)37-9-1-2-21(16-37)25(38)32-8-7-19-3-5-20(15-31)6-4-19/h3-6,14,21-22H,1-2,7-13,16-18H2,(H,32,38)/t21-/m1/s1
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n/an/an/an/a 0.5n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)
BDBM50003570
PNG
(CHEMBL3234869)
Show SMILES COc1cc(ccc1C(O)=O)C1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CC[C@H]1C(=O)NCCc1ccc(cc1)C#N
Show InChI InChI=1S/C31H31F3N6O4/c1-44-25-16-22(6-7-23(25)29(42)43)21-9-13-39(14-10-21)26-17-27(38-30(37-26)31(32,33)34)40-15-11-24(40)28(41)36-12-8-19-2-4-20(18-35)5-3-19/h2-7,16-17,21,24H,8-15H2,1H3,(H,36,41)(H,42,43)/t24-/m0/s1
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n/an/an/an/a 0.5n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50399968
PNG
(CHEMBL2181228)
Show SMILES Cc1cc(C)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1C
Show InChI InChI=1S/C26H27N3O2/c1-17-14-19(3)25(15-18(17)2)31-24-10-11-27-16-21(24)26(30)29-13-12-28(20-8-9-20)22-6-4-5-7-23(22)29/h4-7,10-11,14-16,20H,8-9,12-13H2,1-3H3
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n/an/an/an/a 0.600n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50399966
PNG
(CHEMBL2181226)
Show SMILES Cc1ccc(C)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)c1
Show InChI InChI=1S/C25H25N3O2/c1-17-7-8-18(2)24(15-17)30-23-11-12-26-16-20(23)25(29)28-14-13-27(19-9-10-19)21-5-3-4-6-22(21)28/h3-8,11-12,15-16,19H,9-10,13-14H2,1-2H3
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n/an/an/an/a 0.720n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50399967
PNG
(CHEMBL2181230)
Show SMILES CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
Show InChI InChI=1S/C25H23Cl2N3O2/c1-2-16-13-20(27)24(14-19(16)26)32-23-9-10-28-15-18(23)25(31)30-12-11-29(17-7-8-17)21-5-3-4-6-22(21)30/h3-6,9-10,13-15,17H,2,7-8,11-12H2,1H3
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n/an/an/an/a 0.720n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)
BDBM50019474
PNG
(CHEMBL3290717)
Show SMILES Cc1coc2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc34)cc12
Show InChI InChI=1S/C26H22ClN3O3/c1-16-15-32-24-13-20(27)25(12-18(16)24)33-23-8-9-28-14-19(23)26(31)30-11-10-29(17-6-7-17)21-4-2-3-5-22(21)30/h2-5,8-9,12-15,17H,6-7,10-11H2,1H3
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n/an/an/an/a 0.920n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)
BDBM50399970
PNG
(CHEMBL2181229)
Show SMILES Cc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
Show InChI InChI=1S/C24H21Cl2N3O2/c1-15-12-19(26)23(13-18(15)25)31-22-8-9-27-14-17(22)24(30)29-11-10-28(16-6-7-16)20-4-2-3-5-21(20)29/h2-5,8-9,12-14,16H,6-7,10-11H2,1H3
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n/an/an/an/a 0.980n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)
BDBM50003569
PNG
(CHEMBL3234868)
Show SMILES OC(=O)c1ccc(OC2CCN(CC2)c2cc(nc(n2)C(F)(F)F)N2CC[C@H]2C(=O)NCCc2ccc(cc2)C#N)cc1
Show InChI InChI=1S/C30H29F3N6O4/c31-30(32,33)29-36-25(38-14-10-23(11-15-38)43-22-7-5-21(6-8-22)28(41)42)17-26(37-29)39-16-12-24(39)27(40)35-13-9-19-1-3-20(18-34)4-2-19/h1-8,17,23-24H,9-16H2,(H,35,40)(H,41,42)/t24-/m0/s1
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n/an/an/an/a 1n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)
BDBM50003573
PNG
(CHEMBL3234871)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1cc(nc(n1)C(F)(F)F)N1CC[C@H]1C(=O)NCCc1ccc(cc1)C#N
Show InChI InChI=1S/C31H30F3N5O3/c32-31(33,34)30-37-25(23-9-5-21(6-10-23)22-7-11-24(12-8-22)29(41)42)17-27(38-30)39-16-14-26(39)28(40)36-15-13-19-1-3-20(18-35)4-2-19/h1-6,9-10,17,22,24,26H,7-8,11-16H2,(H,36,40)(H,41,42)/t22-,24-,26-/m0/s1
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Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50003559
PNG
(CHEMBL3234570)
Show SMILES FC(F)(F)c1nc(cc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N)N1CCN(CC1)C1COC1
Show InChI InChI=1S/C27H32F3N7O2/c28-27(29,30)26-33-23(36-12-10-35(11-13-36)22-17-39-18-22)14-24(34-26)37-9-1-2-21(16-37)25(38)32-8-7-19-3-5-20(15-31)6-4-19/h3-6,14,21-22H,1-2,7-13,16-18H2,(H,32,38)/t21-/m1/s1
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Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)
BDBM50003407
PNG
(CHEMBL3234568)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N
Show InChI InChI=1S/C25H30F3N7O/c1-33-11-13-34(14-12-33)21-15-22(32-24(31-21)25(26,27)28)35-10-2-3-20(17-35)23(36)30-9-8-18-4-6-19(16-29)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,30,36)/t20-/m1/s1
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Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50415407
PNG
(CHEMBL612138)
Show SMILES COc1cccc(c1)-c1noc(C)c1C(=O)N(C)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H17ClN2O3/c1-12-17(19(23)22(2)15-9-7-14(20)8-10-15)18(21-25-12)13-5-4-6-16(11-13)24-3/h4-11H,1-3H3
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n/an/an/an/a 1n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase rep...


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50429126
PNG
(CHEMBL2336233)
Show SMILES CC(C)N(Cc1ccc(C)nc1)C(=O)c1c(C)nn(C)c1Oc1cccc(Cl)c1Cl
Show InChI InChI=1S/C22H24Cl2N4O2/c1-13(2)28(12-16-10-9-14(3)25-11-16)21(29)19-15(4)26-27(5)22(19)30-18-8-6-7-17(23)20(18)24/h6-11,13H,12H2,1-5H3
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n/an/an/an/a 1.20n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP...


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50429129
PNG
(CHEMBL2336231)
Show SMILES CCN(Cc1cccnc1)C(=O)c1c(C)nn(C)c1Oc1cccc(Cl)c1Cl
Show InChI InChI=1S/C20H20Cl2N4O2/c1-4-26(12-14-7-6-10-23-11-14)19(27)17-13(2)24-25(3)20(17)28-16-9-5-8-15(21)18(16)22/h5-11H,4,12H2,1-3H3
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n/an/an/an/a 1.20n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP...


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50019478
PNG
(CHEMBL3290715)
Show SMILES Clc1cc2occc2cc1Oc1ccncc1C(=O)N1CCN(C2CC2)c2ccccc12
Show InChI InChI=1S/C25H20ClN3O3/c26-19-14-23-16(8-12-31-23)13-24(19)32-22-7-9-27-15-18(22)25(30)29-11-10-28(17-5-6-17)20-3-1-2-4-21(20)29/h1-4,7-9,12-15,17H,5-6,10-11H2
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n/an/an/an/a 1.40n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50160886
PNG
(CHEMBL3794442)
Show SMILES COc1ccc(cc1OC)C(C)(C)c1cnc(SCCOc2ccc(cc2)-n2ccnc2C)n1-c1ccc(F)cc1
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n/an/an/an/a 1.5n/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in CHO-K1 cells after 5 hrs by luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50019479
PNG
(CHEMBL3290713)
Show SMILES Cc1noc2ccc(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc34)cc12
Show InChI InChI=1S/C25H22N4O3/c1-16-19-14-18(8-9-24(19)32-27-16)31-23-10-11-26-15-20(23)25(30)29-13-12-28(17-6-7-17)21-4-2-3-5-22(21)29/h2-5,8-11,14-15,17H,6-7,12-13H2,1H3
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n/an/an/an/a 1.5n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50399962
PNG
(CHEMBL2181239)
Show SMILES Clc1ccc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)c1
Show InChI InChI=1S/C23H19Cl2N3O2/c24-15-5-8-18(25)22(13-15)30-21-9-10-26-14-17(21)23(29)28-12-11-27(16-6-7-16)19-3-1-2-4-20(19)28/h1-5,8-10,13-14,16H,6-7,11-12H2
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n/an/an/an/a 1.5n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50428105
PNG
(CHEMBL2331649)
Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(SC(F)(F)F)cc1
Show InChI InChI=1S/C20H22F3N5O2S/c1-2-25-19-26-15-9-10-28(11-14(15)17(27-19)18(24)30)16(29)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,30)(H,25,26,27)
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n/an/an/an/a 1.60n/an/an/an/a


TBA

Assay Description
Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs...


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50019485
PNG
(CHEMBL3290720)
Show SMILES CCOC(=O)c1coc2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc34)cc12
Show InChI InChI=1S/C28H24ClN3O5/c1-2-35-28(34)20-16-36-25-14-21(29)26(13-18(20)25)37-24-9-10-30-15-19(24)27(33)32-12-11-31(17-7-8-17)22-5-3-4-6-23(22)32/h3-6,9-10,13-17H,2,7-8,11-12H2,1H3
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n/an/an/an/a 1.70n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50429127
PNG
(CHEMBL2331604)
Show SMILES CC(C)N(Cc1cncs1)C(=O)c1c(C)nn(C)c1Oc1cccc(Cl)c1Cl
Show InChI InChI=1S/C19H20Cl2N4O2S/c1-11(2)25(9-13-8-22-10-28-13)18(26)16-12(3)23-24(4)19(16)27-15-7-5-6-14(20)17(15)21/h5-8,10-11H,9H2,1-4H3
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n/an/an/an/a 1.80n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP...


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)
BDBM50399969
PNG
(CHEMBL2181227)
Show SMILES Clc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
Show InChI InChI=1S/C23H18Cl3N3O2/c24-16-11-18(26)22(12-17(16)25)31-21-7-8-27-13-15(21)23(30)29-10-9-28(14-5-6-14)19-3-1-2-4-20(19)29/h1-4,7-8,11-14H,5-6,9-10H2
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n/an/an/an/a 2n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)
BDBM50003287
PNG
(CHEMBL3234577)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CC[C@H]1C(=O)NCCc1ccc(cc1)C#N
Show InChI InChI=1S/C23H26F3N7O/c1-31-10-12-32(13-11-31)19-14-20(30-22(29-19)23(24,25)26)33-9-7-18(33)21(34)28-8-6-16-2-4-17(15-27)5-3-16/h2-5,14,18H,6-13H2,1H3,(H,28,34)/t18-/m0/s1
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n/an/an/an/a 2n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)
BDBM50003567
PNG
(CHEMBL3234582)
Show SMILES OC(=O)Cc1ccc(OC2CCN(CC2)c2cc(nc(n2)C(F)(F)F)N2CCC[C@H](C2)C(=O)NCCc2ccc(cc2)C#N)cc1
Show InChI InChI=1S/C33H35F3N6O4/c34-33(35,36)32-39-28(41-16-12-27(13-17-41)46-26-9-7-23(8-10-26)18-30(43)44)19-29(40-32)42-15-1-2-25(21-42)31(45)38-14-11-22-3-5-24(20-37)6-4-22/h3-10,19,25,27H,1-2,11-18,21H2,(H,38,45)(H,43,44)/t25-/m1/s1
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n/an/an/an/a 2n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)
BDBM50003568
PNG
(CHEMBL3234583)
Show SMILES OC(=O)Cc1ccc(OC2CCN(CC2)c2cc(nc(n2)C(F)(F)F)N2CC[C@H]2C(=O)NCCc2ccc(cc2)C#N)cc1
Show InChI InChI=1S/C31H31F3N6O4/c32-31(33,34)30-37-26(39-14-10-24(11-15-39)44-23-7-5-21(6-8-23)17-28(41)42)18-27(38-30)40-16-12-25(40)29(43)36-13-9-20-1-3-22(19-35)4-2-20/h1-8,18,24-25H,9-17H2,(H,36,43)(H,41,42)/t25-/m0/s1
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n/an/an/an/a 2n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)
BDBM50003572
PNG
(CHEMBL3234870)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(cc1)-c1cc(nc(n1)C(F)(F)F)N1CC[C@H]1C(=O)NCCc1ccc(cc1)C#N
Show InChI InChI=1S/C31H24F3N5O3/c32-31(33,34)30-37-25(23-9-5-21(6-10-23)22-7-11-24(12-8-22)29(41)42)17-27(38-30)39-16-14-26(39)28(40)36-15-13-19-1-3-20(18-35)4-2-19/h1-12,17,26H,13-16H2,(H,36,40)(H,41,42)/t26-/m0/s1
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n/an/an/an/a 2n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50003336
PNG
(CHEMBL3234565)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N)C(F)(F)F
Show InChI InChI=1S/C25H30F3N7O/c1-33-11-13-34(14-12-33)22-15-21(25(26,27)28)31-24(32-22)35-10-2-3-20(17-35)23(36)30-9-8-18-4-6-19(16-29)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,30,36)/t20-/m1/s1
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n/an/an/an/a 2n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50428104
PNG
(CHEMBL2331653)
Show SMILES CCc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C20H21F3N4O3/c1-2-16-25-15-9-10-27(11-14(15)18(26-16)19(24)29)17(28)8-5-12-3-6-13(7-4-12)30-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,29)
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n/an/an/an/a 2n/an/an/an/a


TBA

Assay Description
Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs...


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)
BDBM50399968
PNG
(CHEMBL2181228)
Show SMILES Cc1cc(C)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1C
Show InChI InChI=1S/C26H27N3O2/c1-17-14-19(3)25(15-18(17)2)31-24-10-11-27-16-21(24)26(30)29-13-12-28(20-8-9-20)22-6-4-5-7-23(22)29/h4-7,10-11,14-16,20H,8-9,12-13H2,1-3H3
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n/an/an/an/a 2.10n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50428101
PNG
(CHEMBL2331648)
Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C20H22F3N5O3/c1-2-25-19-26-15-9-10-28(11-14(15)17(27-19)18(24)30)16(29)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,30)(H,25,26,27)
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n/an/an/an/a 2.30n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP...


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50161836
PNG
(CHEMBL3793012)
Show SMILES COc1ccc(cc1OC)C(C)(C)c1cnc(SCCOc2ccc(cc2)C#N)n1-c1ccc(F)cc1
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n/an/an/an/a 2.30n/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in CHO-K1 cells after 5 hrs by luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)
BDBM50399967
PNG
(CHEMBL2181230)
Show SMILES CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
Show InChI InChI=1S/C25H23Cl2N3O2/c1-2-16-13-20(27)24(14-19(16)26)32-23-9-10-28-15-18(23)25(31)30-12-11-29(17-7-8-17)21-5-3-4-6-22(21)30/h3-6,9-10,13-15,17H,2,7-8,11-12H2,1H3
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n/an/an/an/a 2.30n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50019486
PNG
(CHEMBL3286440)
Show SMILES CC(=O)c1cc(ccc1O)C(=O)N1CCN(C2CC2)c2ccccc12
Show InChI InChI=1S/C20H20N2O3/c1-13(23)16-12-14(6-9-19(16)24)20(25)22-11-10-21(15-7-8-15)17-4-2-3-5-18(17)22/h2-6,9,12,15,24H,7-8,10-11H2,1H3
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n/an/an/an/a 2.30n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50428101
PNG
(CHEMBL2331648)
Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C20H22F3N5O3/c1-2-25-19-26-15-9-10-28(11-14(15)17(27-19)18(24)30)16(29)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,30)(H,25,26,27)
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TBA

Assay Description
Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs...


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)
BDBM50019475
PNG
(CHEMBL3290716)
Show SMILES Cc1coc2ccc(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc34)cc12
Show InChI InChI=1S/C26H23N3O3/c1-17-16-31-24-9-8-19(14-20(17)24)32-25-10-11-27-15-21(25)26(30)29-13-12-28(18-6-7-18)22-4-2-3-5-23(22)29/h2-5,8-11,14-16,18H,6-7,12-13H2,1H3
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n/an/an/an/a 2.40n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50429125
PNG
(CHEMBL2336234)
Show SMILES CCC(C)N(Cc1cccnc1)C(=O)c1c(C)nn(C)c1Oc1cccc(Cl)c1Cl
Show InChI InChI=1S/C22H24Cl2N4O2/c1-5-14(2)28(13-16-8-7-11-25-12-16)21(29)19-15(3)26-27(4)22(19)30-18-10-6-9-17(23)20(18)24/h6-12,14H,5,13H2,1-4H3
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n/an/an/an/a 2.40n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP...


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More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50428095
PNG
(CHEMBL2331646)
Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(cc1)C(C)C
Show InChI InChI=1S/C22H29N5O2/c1-4-24-22-25-18-11-12-27(13-17(18)20(26-22)21(23)29)19(28)10-7-15-5-8-16(9-6-15)14(2)3/h5-6,8-9,14H,4,7,10-13H2,1-3H3,(H2,23,29)(H,24,25,26)
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n/an/an/an/a 2.5n/an/an/an/a


TBA

Assay Description
Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs...


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50428102
PNG
(CHEMBL2331651)
Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(cc1)C(C)(F)F
Show InChI InChI=1S/C21H25F2N5O2/c1-3-25-20-26-16-10-11-28(12-15(16)18(27-20)19(24)30)17(29)9-6-13-4-7-14(8-5-13)21(2,22)23/h4-5,7-8H,3,6,9-12H2,1-2H3,(H2,24,30)(H,25,26,27)
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n/an/an/an/a 2.70n/an/an/an/a


TBA

Assay Description
Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs...


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50399953
PNG
(CHEMBL2181240)
Show SMILES Clc1ccc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CCC3)c3ccccc23)c1
Show InChI InChI=1S/C24H21Cl2N3O2/c25-16-8-9-19(26)23(14-16)31-22-10-11-27-15-18(22)24(30)29-13-12-28(17-4-3-5-17)20-6-1-2-7-21(20)29/h1-2,6-11,14-15,17H,3-5,12-13H2
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n/an/an/an/a 2.80n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50428106
PNG
(CHEMBL2331655)
Show SMILES NC(=O)c1nc(nc2CCN(Cc12)C(=O)CCc1ccc(OC(F)(F)F)cc1)C1CC1
Show InChI InChI=1S/C21H21F3N4O3/c22-21(23,24)31-14-6-1-12(2-7-14)3-8-17(29)28-10-9-16-15(11-28)18(19(25)30)27-20(26-16)13-4-5-13/h1-2,6-7,13H,3-5,8-11H2,(H2,25,30)
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n/an/an/an/a 2.80n/an/an/an/a


TBA

Assay Description
Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs...


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50399955
PNG
(CHEMBL2181256)
Show SMILES Clc1ccc(Cl)c(Oc2ncncc2C(=O)N2CCN(C3CC3)c3ccccc23)c1
Show InChI InChI=1S/C22H18Cl2N4O2/c23-14-5-8-17(24)20(11-14)30-21-16(12-25-13-26-21)22(29)28-10-9-27(15-6-7-15)18-3-1-2-4-19(18)28/h1-5,8,11-13,15H,6-7,9-10H2
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n/an/an/an/a 2.90n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)
BDBM50003336
PNG
(CHEMBL3234565)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N)C(F)(F)F
Show InChI InChI=1S/C25H30F3N7O/c1-33-11-13-34(14-12-33)22-15-21(25(26,27)28)31-24(32-22)35-10-2-3-20(17-35)23(36)30-9-8-18-4-6-19(16-29)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,30,36)/t20-/m1/s1
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n/an/an/an/a 3n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50003407
PNG
(CHEMBL3234568)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N
Show InChI InChI=1S/C25H30F3N7O/c1-33-11-13-34(14-12-33)21-15-22(32-24(31-21)25(26,27)28)35-10-2-3-20(17-35)23(36)30-9-8-18-4-6-19(16-29)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,30,36)/t20-/m1/s1
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n/an/an/an/a 3n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay


Citation and Details
More data for this
Ligand-Target Pair
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