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BDBM50022080 CHEMBL3298837

SMILES: CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(cc1)N1CCN(CC1)c1ccc(OC(F)(F)F)cc1

InChI Key: InChIKey=JAKPRCPHHDOYBZ-UHFFFAOYSA-N

Data: 5 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 5 hits for monomerid = 50022080   
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
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50022080
PNG
(CHEMBL3298837)
Show SMILES CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(cc1)N1CCN(CC1)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C28H27ClF3N5O2/c1-2-24-26(37-12-11-20(29)17-25(37)34-24)27(38)33-18-19-3-5-21(6-4-19)35-13-15-36(16-14-35)22-7-9-23(10-8-22)39-28(30,31)32/h3-12,17H,2,13-16,18H2,1H3,(H,33,38)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Institut Pasteur Korea

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP3A4 (unknown origin) by LC/MS/MS analysis


J Med Chem 57: 5293-305 (2014)


Article DOI: 10.1021/jm5003606
BindingDB Entry DOI: 10.7270/Q2WS8VTR
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50022080
PNG
(CHEMBL3298837)
Show SMILES CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(cc1)N1CCN(CC1)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C28H27ClF3N5O2/c1-2-24-26(37-12-11-20(29)17-25(37)34-24)27(38)33-18-19-3-5-21(6-4-19)35-13-15-36(16-14-35)22-7-9-23(10-8-22)39-28(30,31)32/h3-12,17H,2,13-16,18H2,1H3,(H,33,38)
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PC sid
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n/an/a>4.00E+4n/an/an/an/an/an/a



Institut Pasteur Korea

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2D6 (unknown origin) by LC/MS/MS analysis


J Med Chem 57: 5293-305 (2014)


Article DOI: 10.1021/jm5003606
BindingDB Entry DOI: 10.7270/Q2WS8VTR
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50022080
PNG
(CHEMBL3298837)
Show SMILES CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(cc1)N1CCN(CC1)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C28H27ClF3N5O2/c1-2-24-26(37-12-11-20(29)17-25(37)34-24)27(38)33-18-19-3-5-21(6-4-19)35-13-15-36(16-14-35)22-7-9-23(10-8-22)39-28(30,31)32/h3-12,17H,2,13-16,18H2,1H3,(H,33,38)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Institut Pasteur Korea

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 (unknown origin) by LC/MS/MS analysis


J Med Chem 57: 5293-305 (2014)


Article DOI: 10.1021/jm5003606
BindingDB Entry DOI: 10.7270/Q2WS8VTR
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50022080
PNG
(CHEMBL3298837)
Show SMILES CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(cc1)N1CCN(CC1)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C28H27ClF3N5O2/c1-2-24-26(37-12-11-20(29)17-25(37)34-24)27(38)33-18-19-3-5-21(6-4-19)35-13-15-36(16-14-35)22-7-9-23(10-8-22)39-28(30,31)32/h3-12,17H,2,13-16,18H2,1H3,(H,33,38)
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n/an/a 170n/an/an/an/an/an/a



Institut Pasteur Korea

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C9 (unknown origin) by LC/MS/MS analysis


J Med Chem 57: 5293-305 (2014)


Article DOI: 10.1021/jm5003606
BindingDB Entry DOI: 10.7270/Q2WS8VTR
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50022080
PNG
(CHEMBL3298837)
Show SMILES CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(cc1)N1CCN(CC1)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C28H27ClF3N5O2/c1-2-24-26(37-12-11-20(29)17-25(37)34-24)27(38)33-18-19-3-5-21(6-4-19)35-13-15-36(16-14-35)22-7-9-23(10-8-22)39-28(30,31)32/h3-12,17H,2,13-16,18H2,1H3,(H,33,38)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Institut Pasteur Korea

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP1A2 (unknown origin) by LC/MS/MS analysis


J Med Chem 57: 5293-305 (2014)


Article DOI: 10.1021/jm5003606
BindingDB Entry DOI: 10.7270/Q2WS8VTR
More data for this
Ligand-Target Pair