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BDBM50011334 CHEMBL3260754

SMILES: CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccncc3F)c(=O)n(Cc3ccc(nc3C)C(F)(F)F)n2c1=O

InChI Key: InChIKey=RSYWEFIQLHVGST-UHFFFAOYSA-N

Data: 1 KI  3 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 4 hits for monomerid = 50011334   
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
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50011334
PNG
(CHEMBL3260754)
Show SMILES CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccncc3F)c(=O)n(Cc3ccc(nc3C)C(F)(F)F)n2c1=O |(14.54,-16.67,;15.31,-15.33,;14.53,-14,;13,-13.84,;12.68,-12.33,;11.35,-11.56,;10.01,-12.34,;10.02,-13.88,;8.68,-14.65,;7.35,-13.89,;6.01,-14.66,;7.35,-12.34,;8.68,-11.57,;11.34,-10.03,;10.01,-9.26,;8.68,-10.03,;7.35,-9.26,;7.34,-7.72,;8.67,-6.95,;10.01,-7.72,;11.34,-6.95,;12.68,-9.26,;12.67,-7.72,;14.01,-10.02,;15.35,-9.25,;15.34,-7.71,;14,-6.95,;13.98,-5.41,;15.32,-4.62,;16.67,-5.39,;16.67,-6.93,;18.01,-7.69,;15.31,-3.08,;16.64,-2.3,;13.97,-2.32,;15.3,-1.53,;14.01,-11.57,;15.16,-12.6,;16.66,-12.27,)|
Show InChI InChI=1S/C26H19ClF4N6O2/c1-3-35-25(39)37-23(34-35)21(15-4-7-17(27)8-5-15)22(18-10-11-32-12-19(18)28)24(38)36(37)13-16-6-9-20(26(29,30)31)33-14(16)2/h4-12H,3,13H2,1-2H3
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3.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis


J Med Chem 56: 9586-600 (2014)


Article DOI: 10.1021/jm4010835
BindingDB Entry DOI: 10.7270/Q24X59B8
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50011334
PNG
(CHEMBL3260754)
Show SMILES CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccncc3F)c(=O)n(Cc3ccc(nc3C)C(F)(F)F)n2c1=O |(14.54,-16.67,;15.31,-15.33,;14.53,-14,;13,-13.84,;12.68,-12.33,;11.35,-11.56,;10.01,-12.34,;10.02,-13.88,;8.68,-14.65,;7.35,-13.89,;6.01,-14.66,;7.35,-12.34,;8.68,-11.57,;11.34,-10.03,;10.01,-9.26,;8.68,-10.03,;7.35,-9.26,;7.34,-7.72,;8.67,-6.95,;10.01,-7.72,;11.34,-6.95,;12.68,-9.26,;12.67,-7.72,;14.01,-10.02,;15.35,-9.25,;15.34,-7.71,;14,-6.95,;13.98,-5.41,;15.32,-4.62,;16.67,-5.39,;16.67,-6.93,;18.01,-7.69,;15.31,-3.08,;16.64,-2.3,;13.97,-2.32,;15.3,-1.53,;14.01,-11.57,;15.16,-12.6,;16.66,-12.27,)|
Show InChI InChI=1S/C26H19ClF4N6O2/c1-3-35-25(39)37-23(34-35)21(15-4-7-17(27)8-5-15)22(18-10-11-32-12-19(18)28)24(38)36(37)13-16-6-9-20(26(29,30)31)33-14(16)2/h4-12H,3,13H2,1-2H3
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n/an/a 1.40E+4n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9


J Med Chem 56: 9586-600 (2014)


Article DOI: 10.1021/jm4010835
BindingDB Entry DOI: 10.7270/Q24X59B8
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50011334
PNG
(CHEMBL3260754)
Show SMILES CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccncc3F)c(=O)n(Cc3ccc(nc3C)C(F)(F)F)n2c1=O |(14.54,-16.67,;15.31,-15.33,;14.53,-14,;13,-13.84,;12.68,-12.33,;11.35,-11.56,;10.01,-12.34,;10.02,-13.88,;8.68,-14.65,;7.35,-13.89,;6.01,-14.66,;7.35,-12.34,;8.68,-11.57,;11.34,-10.03,;10.01,-9.26,;8.68,-10.03,;7.35,-9.26,;7.34,-7.72,;8.67,-6.95,;10.01,-7.72,;11.34,-6.95,;12.68,-9.26,;12.67,-7.72,;14.01,-10.02,;15.35,-9.25,;15.34,-7.71,;14,-6.95,;13.98,-5.41,;15.32,-4.62,;16.67,-5.39,;16.67,-6.93,;18.01,-7.69,;15.31,-3.08,;16.64,-2.3,;13.97,-2.32,;15.3,-1.53,;14.01,-11.57,;15.16,-12.6,;16.66,-12.27,)|
Show InChI InChI=1S/C26H19ClF4N6O2/c1-3-35-25(39)37-23(34-35)21(15-4-7-17(27)8-5-15)22(18-10-11-32-12-19(18)28)24(38)36(37)13-16-6-9-20(26(29,30)31)33-14(16)2/h4-12H,3,13H2,1-2H3
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n/an/a 7.00E+3n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4


J Med Chem 56: 9586-600 (2014)


Article DOI: 10.1021/jm4010835
BindingDB Entry DOI: 10.7270/Q24X59B8
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50011334
PNG
(CHEMBL3260754)
Show SMILES CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccncc3F)c(=O)n(Cc3ccc(nc3C)C(F)(F)F)n2c1=O |(14.54,-16.67,;15.31,-15.33,;14.53,-14,;13,-13.84,;12.68,-12.33,;11.35,-11.56,;10.01,-12.34,;10.02,-13.88,;8.68,-14.65,;7.35,-13.89,;6.01,-14.66,;7.35,-12.34,;8.68,-11.57,;11.34,-10.03,;10.01,-9.26,;8.68,-10.03,;7.35,-9.26,;7.34,-7.72,;8.67,-6.95,;10.01,-7.72,;11.34,-6.95,;12.68,-9.26,;12.67,-7.72,;14.01,-10.02,;15.35,-9.25,;15.34,-7.71,;14,-6.95,;13.98,-5.41,;15.32,-4.62,;16.67,-5.39,;16.67,-6.93,;18.01,-7.69,;15.31,-3.08,;16.64,-2.3,;13.97,-2.32,;15.3,-1.53,;14.01,-11.57,;15.16,-12.6,;16.66,-12.27,)|
Show InChI InChI=1S/C26H19ClF4N6O2/c1-3-35-25(39)37-23(34-35)21(15-4-7-17(27)8-5-15)22(18-10-11-32-12-19(18)28)24(38)36(37)13-16-6-9-20(26(29,30)31)33-14(16)2/h4-12H,3,13H2,1-2H3
PDB
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n/an/a 5.00E+3n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C19


J Med Chem 56: 9586-600 (2014)


Article DOI: 10.1021/jm4010835
BindingDB Entry DOI: 10.7270/Q24X59B8
More data for this
Ligand-Target Pair