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BDBM50244299 CHEMBL480501::trans-4-(((4-tert-butylcyclohexyl)(1-methyl-5-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)amino)methyl)-N-(1H-tetrazol-5-yl)benzamide

SMILES: Cn1c(nc2cc(ccc12)C(F)(F)F)N(Cc1ccc(cc1)C(=O)Nc1nnn[nH]1)[C@H]1CC[C@@H](CC1)C(C)(C)C

InChI Key: InChIKey=WSMJMACKNHBKSD-XUTJKUGGSA-N

Data: 8 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50244299   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Glucagon receptor


(Homo sapiens (Human))		BDBM50244299
PNG
(CHEMBL480501 | trans-4-(((4-tert-butylcyclohexyl)(...)
Show SMILES Cn1c(nc2cc(ccc12)C(F)(F)F)N(Cc1ccc(cc1)C(=O)Nc1nnn[nH]1)[C@H]1CC[C@@H](CC1)C(C)(C)C |r,wU:30.33,wD:33.40,(-5.67,-48.6,;-4.89,-47.26,;-3.47,-46.67,;-3.59,-45.14,;-5.09,-44.78,;-5.82,-43.43,;-7.36,-43.39,;-8.16,-44.71,;-7.42,-46.06,;-5.89,-46.09,;-8.1,-42.04,;-8.88,-40.7,;-6.76,-41.28,;-9.43,-42.81,;-2.14,-47.45,;-2.14,-48.99,;-.81,-49.77,;.52,-49,;1.84,-49.78,;1.84,-51.32,;.49,-52.08,;-.83,-51.3,;3.17,-52.1,;3.16,-53.64,;4.5,-51.33,;5.83,-52.11,;6.35,-53.56,;7.89,-53.52,;8.33,-52.05,;7.06,-51.17,;-.81,-46.69,;-.8,-45.15,;.54,-44.39,;1.87,-45.17,;1.85,-46.71,;.52,-47.47,;3.21,-44.41,;4.53,-43.63,;3.98,-45.75,;2.45,-43.08,)|
Show InChI InChI=1S/C28H33F3N8O/c1-27(2,3)19-9-12-21(13-10-19)39(26-32-22-15-20(28(29,30)31)11-14-23(22)38(26)4)16-17-5-7-18(8-6-17)24(40)33-25-34-36-37-35-25/h5-8,11,14-15,19,21H,9-10,12-13,16H2,1-4H3,(H2,33,34,35,36,37,40)/t19-,21-
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n/an/a 62n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity against human GCGR expressed in CHO cells assessed as glucagon-induced cAMP accumulation

Bioorg Med Chem Lett 18: 3701-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.072
BindingDB Entry DOI: 10.7270/Q26Q1X25
More data for this
Ligand-Target Pair
Glucagon


(Homo sapiens (Human))		BDBM50244299
PNG
(CHEMBL480501 | trans-4-(((4-tert-butylcyclohexyl)(...)
Show SMILES Cn1c(nc2cc(ccc12)C(F)(F)F)N(Cc1ccc(cc1)C(=O)Nc1nnn[nH]1)[C@H]1CC[C@@H](CC1)C(C)(C)C |r,wU:30.33,wD:33.40,(-5.67,-48.6,;-4.89,-47.26,;-3.47,-46.67,;-3.59,-45.14,;-5.09,-44.78,;-5.82,-43.43,;-7.36,-43.39,;-8.16,-44.71,;-7.42,-46.06,;-5.89,-46.09,;-8.1,-42.04,;-8.88,-40.7,;-6.76,-41.28,;-9.43,-42.81,;-2.14,-47.45,;-2.14,-48.99,;-.81,-49.77,;.52,-49,;1.84,-49.78,;1.84,-51.32,;.49,-52.08,;-.83,-51.3,;3.17,-52.1,;3.16,-53.64,;4.5,-51.33,;5.83,-52.11,;6.35,-53.56,;7.89,-53.52,;8.33,-52.05,;7.06,-51.17,;-.81,-46.69,;-.8,-45.15,;.54,-44.39,;1.87,-45.17,;1.85,-46.71,;.52,-47.47,;3.21,-44.41,;4.53,-43.63,;3.98,-45.75,;2.45,-43.08,)|
Show InChI InChI=1S/C28H33F3N8O/c1-27(2,3)19-9-12-21(13-10-19)39(26-32-22-15-20(28(29,30)31)11-14-23(22)38(26)4)16-17-5-7-18(8-6-17)24(40)33-25-34-36-37-35-25/h5-8,11,14-15,19,21H,9-10,12-13,16H2,1-4H3,(H2,33,34,35,36,37,40)/t19-,21-
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n/an/a 6.80E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human GLP1

Bioorg Med Chem Lett 18: 3701-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.072
BindingDB Entry DOI: 10.7270/Q26Q1X25
More data for this
Ligand-Target Pair
Gastric inhibitory polypeptide


(Homo sapiens (Human))		BDBM50244299
PNG
(CHEMBL480501 | trans-4-(((4-tert-butylcyclohexyl)(...)
Show SMILES Cn1c(nc2cc(ccc12)C(F)(F)F)N(Cc1ccc(cc1)C(=O)Nc1nnn[nH]1)[C@H]1CC[C@@H](CC1)C(C)(C)C |r,wU:30.33,wD:33.40,(-5.67,-48.6,;-4.89,-47.26,;-3.47,-46.67,;-3.59,-45.14,;-5.09,-44.78,;-5.82,-43.43,;-7.36,-43.39,;-8.16,-44.71,;-7.42,-46.06,;-5.89,-46.09,;-8.1,-42.04,;-8.88,-40.7,;-6.76,-41.28,;-9.43,-42.81,;-2.14,-47.45,;-2.14,-48.99,;-.81,-49.77,;.52,-49,;1.84,-49.78,;1.84,-51.32,;.49,-52.08,;-.83,-51.3,;3.17,-52.1,;3.16,-53.64,;4.5,-51.33,;5.83,-52.11,;6.35,-53.56,;7.89,-53.52,;8.33,-52.05,;7.06,-51.17,;-.81,-46.69,;-.8,-45.15,;.54,-44.39,;1.87,-45.17,;1.85,-46.71,;.52,-47.47,;3.21,-44.41,;4.53,-43.63,;3.98,-45.75,;2.45,-43.08,)|
Show InChI InChI=1S/C28H33F3N8O/c1-27(2,3)19-9-12-21(13-10-19)39(26-32-22-15-20(28(29,30)31)11-14-23(22)38(26)4)16-17-5-7-18(8-6-17)24(40)33-25-34-36-37-35-25/h5-8,11,14-15,19,21H,9-10,12-13,16H2,1-4H3,(H2,33,34,35,36,37,40)/t19-,21-
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n/an/a 6.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human GIP

Bioorg Med Chem Lett 18: 3701-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.072
BindingDB Entry DOI: 10.7270/Q26Q1X25
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))		BDBM50244299
PNG
(CHEMBL480501 | trans-4-(((4-tert-butylcyclohexyl)(...)
Show SMILES Cn1c(nc2cc(ccc12)C(F)(F)F)N(Cc1ccc(cc1)C(=O)Nc1nnn[nH]1)[C@H]1CC[C@@H](CC1)C(C)(C)C |r,wU:30.33,wD:33.40,(-5.67,-48.6,;-4.89,-47.26,;-3.47,-46.67,;-3.59,-45.14,;-5.09,-44.78,;-5.82,-43.43,;-7.36,-43.39,;-8.16,-44.71,;-7.42,-46.06,;-5.89,-46.09,;-8.1,-42.04,;-8.88,-40.7,;-6.76,-41.28,;-9.43,-42.81,;-2.14,-47.45,;-2.14,-48.99,;-.81,-49.77,;.52,-49,;1.84,-49.78,;1.84,-51.32,;.49,-52.08,;-.83,-51.3,;3.17,-52.1,;3.16,-53.64,;4.5,-51.33,;5.83,-52.11,;6.35,-53.56,;7.89,-53.52,;8.33,-52.05,;7.06,-51.17,;-.81,-46.69,;-.8,-45.15,;.54,-44.39,;1.87,-45.17,;1.85,-46.71,;.52,-47.47,;3.21,-44.41,;4.53,-43.63,;3.98,-45.75,;2.45,-43.08,)|
Show InChI InChI=1S/C28H33F3N8O/c1-27(2,3)19-9-12-21(13-10-19)39(26-32-22-15-20(28(29,30)31)11-14-23(22)38(26)4)16-17-5-7-18(8-6-17)24(40)33-25-34-36-37-35-25/h5-8,11,14-15,19,21H,9-10,12-13,16H2,1-4H3,(H2,33,34,35,36,37,40)/t19-,21-
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]glucagon from human GCGR expressed in CHO cells

Bioorg Med Chem Lett 18: 3701-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.072
BindingDB Entry DOI: 10.7270/Q26Q1X25
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50244299
PNG
(CHEMBL480501 | trans-4-(((4-tert-butylcyclohexyl)(...)
Show SMILES Cn1c(nc2cc(ccc12)C(F)(F)F)N(Cc1ccc(cc1)C(=O)Nc1nnn[nH]1)[C@H]1CC[C@@H](CC1)C(C)(C)C |r,wU:30.33,wD:33.40,(-5.67,-48.6,;-4.89,-47.26,;-3.47,-46.67,;-3.59,-45.14,;-5.09,-44.78,;-5.82,-43.43,;-7.36,-43.39,;-8.16,-44.71,;-7.42,-46.06,;-5.89,-46.09,;-8.1,-42.04,;-8.88,-40.7,;-6.76,-41.28,;-9.43,-42.81,;-2.14,-47.45,;-2.14,-48.99,;-.81,-49.77,;.52,-49,;1.84,-49.78,;1.84,-51.32,;.49,-52.08,;-.83,-51.3,;3.17,-52.1,;3.16,-53.64,;4.5,-51.33,;5.83,-52.11,;6.35,-53.56,;7.89,-53.52,;8.33,-52.05,;7.06,-51.17,;-.81,-46.69,;-.8,-45.15,;.54,-44.39,;1.87,-45.17,;1.85,-46.71,;.52,-47.47,;3.21,-44.41,;4.53,-43.63,;3.98,-45.75,;2.45,-43.08,)|
Show InChI InChI=1S/C28H33F3N8O/c1-27(2,3)19-9-12-21(13-10-19)39(26-32-22-15-20(28(29,30)31)11-14-23(22)38(26)4)16-17-5-7-18(8-6-17)24(40)33-25-34-36-37-35-25/h5-8,11,14-15,19,21H,9-10,12-13,16H2,1-4H3,(H2,33,34,35,36,37,40)/t19-,21-
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

Bioorg Med Chem Lett 18: 3701-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.072
BindingDB Entry DOI: 10.7270/Q26Q1X25
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50244299
PNG
(CHEMBL480501 | trans-4-(((4-tert-butylcyclohexyl)(...)
Show SMILES Cn1c(nc2cc(ccc12)C(F)(F)F)N(Cc1ccc(cc1)C(=O)Nc1nnn[nH]1)[C@H]1CC[C@@H](CC1)C(C)(C)C |r,wU:30.33,wD:33.40,(-5.67,-48.6,;-4.89,-47.26,;-3.47,-46.67,;-3.59,-45.14,;-5.09,-44.78,;-5.82,-43.43,;-7.36,-43.39,;-8.16,-44.71,;-7.42,-46.06,;-5.89,-46.09,;-8.1,-42.04,;-8.88,-40.7,;-6.76,-41.28,;-9.43,-42.81,;-2.14,-47.45,;-2.14,-48.99,;-.81,-49.77,;.52,-49,;1.84,-49.78,;1.84,-51.32,;.49,-52.08,;-.83,-51.3,;3.17,-52.1,;3.16,-53.64,;4.5,-51.33,;5.83,-52.11,;6.35,-53.56,;7.89,-53.52,;8.33,-52.05,;7.06,-51.17,;-.81,-46.69,;-.8,-45.15,;.54,-44.39,;1.87,-45.17,;1.85,-46.71,;.52,-47.47,;3.21,-44.41,;4.53,-43.63,;3.98,-45.75,;2.45,-43.08,)|
Show InChI InChI=1S/C28H33F3N8O/c1-27(2,3)19-9-12-21(13-10-19)39(26-32-22-15-20(28(29,30)31)11-14-23(22)38(26)4)16-17-5-7-18(8-6-17)24(40)33-25-34-36-37-35-25/h5-8,11,14-15,19,21H,9-10,12-13,16H2,1-4H3,(H2,33,34,35,36,37,40)/t19-,21-
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)

Bioorg Med Chem Lett 18: 3701-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.072
BindingDB Entry DOI: 10.7270/Q26Q1X25
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50244299
PNG
(CHEMBL480501 | trans-4-(((4-tert-butylcyclohexyl)(...)
Show SMILES Cn1c(nc2cc(ccc12)C(F)(F)F)N(Cc1ccc(cc1)C(=O)Nc1nnn[nH]1)[C@H]1CC[C@@H](CC1)C(C)(C)C |r,wU:30.33,wD:33.40,(-5.67,-48.6,;-4.89,-47.26,;-3.47,-46.67,;-3.59,-45.14,;-5.09,-44.78,;-5.82,-43.43,;-7.36,-43.39,;-8.16,-44.71,;-7.42,-46.06,;-5.89,-46.09,;-8.1,-42.04,;-8.88,-40.7,;-6.76,-41.28,;-9.43,-42.81,;-2.14,-47.45,;-2.14,-48.99,;-.81,-49.77,;.52,-49,;1.84,-49.78,;1.84,-51.32,;.49,-52.08,;-.83,-51.3,;3.17,-52.1,;3.16,-53.64,;4.5,-51.33,;5.83,-52.11,;6.35,-53.56,;7.89,-53.52,;8.33,-52.05,;7.06,-51.17,;-.81,-46.69,;-.8,-45.15,;.54,-44.39,;1.87,-45.17,;1.85,-46.71,;.52,-47.47,;3.21,-44.41,;4.53,-43.63,;3.98,-45.75,;2.45,-43.08,)|
Show InChI InChI=1S/C28H33F3N8O/c1-27(2,3)19-9-12-21(13-10-19)39(26-32-22-15-20(28(29,30)31)11-14-23(22)38(26)4)16-17-5-7-18(8-6-17)24(40)33-25-34-36-37-35-25/h5-8,11,14-15,19,21H,9-10,12-13,16H2,1-4H3,(H2,33,34,35,36,37,40)/t19-,21-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

Bioorg Med Chem Lett 18: 3701-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.072
BindingDB Entry DOI: 10.7270/Q26Q1X25
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50244299
PNG
(CHEMBL480501 | trans-4-(((4-tert-butylcyclohexyl)(...)
Show SMILES Cn1c(nc2cc(ccc12)C(F)(F)F)N(Cc1ccc(cc1)C(=O)Nc1nnn[nH]1)[C@H]1CC[C@@H](CC1)C(C)(C)C |r,wU:30.33,wD:33.40,(-5.67,-48.6,;-4.89,-47.26,;-3.47,-46.67,;-3.59,-45.14,;-5.09,-44.78,;-5.82,-43.43,;-7.36,-43.39,;-8.16,-44.71,;-7.42,-46.06,;-5.89,-46.09,;-8.1,-42.04,;-8.88,-40.7,;-6.76,-41.28,;-9.43,-42.81,;-2.14,-47.45,;-2.14,-48.99,;-.81,-49.77,;.52,-49,;1.84,-49.78,;1.84,-51.32,;.49,-52.08,;-.83,-51.3,;3.17,-52.1,;3.16,-53.64,;4.5,-51.33,;5.83,-52.11,;6.35,-53.56,;7.89,-53.52,;8.33,-52.05,;7.06,-51.17,;-.81,-46.69,;-.8,-45.15,;.54,-44.39,;1.87,-45.17,;1.85,-46.71,;.52,-47.47,;3.21,-44.41,;4.53,-43.63,;3.98,-45.75,;2.45,-43.08,)|
Show InChI InChI=1S/C28H33F3N8O/c1-27(2,3)19-9-12-21(13-10-19)39(26-32-22-15-20(28(29,30)31)11-14-23(22)38(26)4)16-17-5-7-18(8-6-17)24(40)33-25-34-36-37-35-25/h5-8,11,14-15,19,21H,9-10,12-13,16H2,1-4H3,(H2,33,34,35,36,37,40)/t19-,21-
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of hERG potassium channel

Bioorg Med Chem Lett 18: 3701-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.072
BindingDB Entry DOI: 10.7270/Q26Q1X25
More data for this
Ligand-Target Pair