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BDBM50268434 (+/-)-6-(1-methyl-1H-pyrazol-5-yl)-4-oxo-N-((tans)-2-phenylcyclopropyl)spiro[chroman-2,4'-piperidine]-1'-carboxamide::CHEMBL495792

SMILES: Cn1nccc1-c1ccc2OC3(CCN(CC3)C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC(=O)c2c1

InChI Key: InChIKey=KVNUPZLQKXFWBS-IRLDBZIGSA-N

Data: 9 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 9 hits for monomerid = 50268434   
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
Calcium channel (Type L)


(Homo sapiens (Human))		BDBM50268434
PNG
((+/-)-6-(1-methyl-1H-pyrazol-5-yl)-4-oxo-N-((tans)...)
Show SMILES Cn1nccc1-c1ccc2OC3(CCN(CC3)C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC(=O)c2c1 |r|
Show InChI InChI=1S/C27H28N4O3/c1-30-23(9-12-28-30)19-7-8-25-21(15-19)24(32)17-27(34-25)10-13-31(14-11-27)26(33)29-22-16-20(22)18-5-3-2-4-6-18/h2-9,12,15,20,22H,10-11,13-14,16-17H2,1H3,(H,29,33)/t20-,22+/m1/s1
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n/an/a 2.80E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at Cav 1.2 channel

Bioorg Med Chem Lett 19: 3398-404 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.036
BindingDB Entry DOI: 10.7270/Q20C4VP7
More data for this
Ligand-Target Pair
EBifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50268434
PNG
((+/-)-6-(1-methyl-1H-pyrazol-5-yl)-4-oxo-N-((tans)...)
Show SMILES Cn1nccc1-c1ccc2OC3(CCN(CC3)C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC(=O)c2c1 |r|
Show InChI InChI=1S/C27H28N4O3/c1-30-23(9-12-28-30)19-7-8-25-21(15-19)24(32)17-27(34-25)10-13-31(14-11-27)26(33)29-22-16-20(22)18-5-3-2-4-6-18/h2-9,12,15,20,22H,10-11,13-14,16-17H2,1H3,(H,29,33)/t20-,22+/m1/s1
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n/an/a<1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production

Bioorg Med Chem Lett 19: 3398-404 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.036
BindingDB Entry DOI: 10.7270/Q20C4VP7
More data for this
Ligand-Target Pair
Epoxide hydrolase 1


(Homo sapiens (Human))		BDBM50268434
PNG
((+/-)-6-(1-methyl-1H-pyrazol-5-yl)-4-oxo-N-((tans)...)
Show SMILES Cn1nccc1-c1ccc2OC3(CCN(CC3)C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC(=O)c2c1 |r|
Show InChI InChI=1S/C27H28N4O3/c1-30-23(9-12-28-30)19-7-8-25-21(15-19)24(32)17-27(34-25)10-13-31(14-11-27)26(33)29-22-16-20(22)18-5-3-2-4-6-18/h2-9,12,15,20,22H,10-11,13-14,16-17H2,1H3,(H,29,33)/t20-,22+/m1/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human microsomal epoxide hydrolase

Bioorg Med Chem Lett 19: 3398-404 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.036
BindingDB Entry DOI: 10.7270/Q20C4VP7
More data for this
Ligand-Target Pair
Epoxide hydrolase 2


(Rattus norvegicus)		BDBM50268434
PNG
((+/-)-6-(1-methyl-1H-pyrazol-5-yl)-4-oxo-N-((tans)...)
Show SMILES Cn1nccc1-c1ccc2OC3(CCN(CC3)C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC(=O)c2c1 |r|
Show InChI InChI=1S/C27H28N4O3/c1-30-23(9-12-28-30)19-7-8-25-21(15-19)24(32)17-27(34-25)10-13-31(14-11-27)26(33)29-22-16-20(22)18-5-3-2-4-6-18/h2-9,12,15,20,22H,10-11,13-14,16-17H2,1H3,(H,29,33)/t20-,22+/m1/s1
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n/an/a 21n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat soluble epoxide hydrolase

Bioorg Med Chem Lett 19: 3398-404 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.036
BindingDB Entry DOI: 10.7270/Q20C4VP7
More data for this
Ligand-Target Pair
EBifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50268434
PNG
((+/-)-6-(1-methyl-1H-pyrazol-5-yl)-4-oxo-N-((tans)...)
Show SMILES Cn1nccc1-c1ccc2OC3(CCN(CC3)C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC(=O)c2c1 |r|
Show InChI InChI=1S/C27H28N4O3/c1-30-23(9-12-28-30)19-7-8-25-21(15-19)24(32)17-27(34-25)10-13-31(14-11-27)26(33)29-22-16-20(22)18-5-3-2-4-6-18/h2-9,12,15,20,22H,10-11,13-14,16-17H2,1H3,(H,29,33)/t20-,22+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase

Bioorg Med Chem Lett 19: 3398-404 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.036
BindingDB Entry DOI: 10.7270/Q20C4VP7
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50268434
PNG
((+/-)-6-(1-methyl-1H-pyrazol-5-yl)-4-oxo-N-((tans)...)
Show SMILES Cn1nccc1-c1ccc2OC3(CCN(CC3)C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC(=O)c2c1 |r|
Show InChI InChI=1S/C27H28N4O3/c1-30-23(9-12-28-30)19-7-8-25-21(15-19)24(32)17-27(34-25)10-13-31(14-11-27)26(33)29-22-16-20(22)18-5-3-2-4-6-18/h2-9,12,15,20,22H,10-11,13-14,16-17H2,1H3,(H,29,33)/t20-,22+/m1/s1
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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 CYP2D6

Bioorg Med Chem Lett 19: 3398-404 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.036
BindingDB Entry DOI: 10.7270/Q20C4VP7
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50268434
PNG
((+/-)-6-(1-methyl-1H-pyrazol-5-yl)-4-oxo-N-((tans)...)
Show SMILES Cn1nccc1-c1ccc2OC3(CCN(CC3)C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC(=O)c2c1 |r|
Show InChI InChI=1S/C27H28N4O3/c1-30-23(9-12-28-30)19-7-8-25-21(15-19)24(32)17-27(34-25)10-13-31(14-11-27)26(33)29-22-16-20(22)18-5-3-2-4-6-18/h2-9,12,15,20,22H,10-11,13-14,16-17H2,1H3,(H,29,33)/t20-,22+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4

Bioorg Med Chem Lett 19: 3398-404 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.036
BindingDB Entry DOI: 10.7270/Q20C4VP7
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))		BDBM50268434
PNG
((+/-)-6-(1-methyl-1H-pyrazol-5-yl)-4-oxo-N-((tans)...)
Show SMILES Cn1nccc1-c1ccc2OC3(CCN(CC3)C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC(=O)c2c1 |r|
Show InChI InChI=1S/C27H28N4O3/c1-30-23(9-12-28-30)19-7-8-25-21(15-19)24(32)17-27(34-25)10-13-31(14-11-27)26(33)29-22-16-20(22)18-5-3-2-4-6-18/h2-9,12,15,20,22H,10-11,13-14,16-17H2,1H3,(H,29,33)/t20-,22+/m1/s1
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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 Voltage-gated sodium channel subunit alpha Nav1.5

Bioorg Med Chem Lett 19: 3398-404 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.036
BindingDB Entry DOI: 10.7270/Q20C4VP7
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50268434
PNG
((+/-)-6-(1-methyl-1H-pyrazol-5-yl)-4-oxo-N-((tans)...)
Show SMILES Cn1nccc1-c1ccc2OC3(CCN(CC3)C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC(=O)c2c1 |r|
Show InChI InChI=1S/C27H28N4O3/c1-30-23(9-12-28-30)19-7-8-25-21(15-19)24(32)17-27(34-25)10-13-31(14-11-27)26(33)29-22-16-20(22)18-5-3-2-4-6-18/h2-9,12,15,20,22H,10-11,13-14,16-17H2,1H3,(H,29,33)/t20-,22+/m1/s1
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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

Bioorg Med Chem Lett 19: 3398-404 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.036
BindingDB Entry DOI: 10.7270/Q20C4VP7
More data for this
Ligand-Target Pair