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BDBM50444546 CHEMBL2414256

SMILES: CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1

InChI Key: InChIKey=IHDMNALHWVSDJE-UHFFFAOYNA-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 = 50444546   
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 1A


(Homo sapiens (Human))
BDBM50444546
PNG
(CHEMBL2414256)
Show SMILES CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1
Show InChI InChI=1/C23H25Cl2N7/c1-23(2,3)32-22(29-30-31-32)21(15-4-6-16(24)7-5-15)28-13-12-27-19-10-11-26-20-14-17(25)8-9-18(19)20/h4-11,14,21,28H,12-13H2,1-3H3,(H,26,27)
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n/an/a>2.00E+4n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes assessed as phenacetin O-deethylation after 20 mins by LC-MS/MS analysis


ACS Med Chem Lett 4: 1198-202 (2013)


Article DOI: 10.1021/ml400311r
BindingDB Entry DOI: 10.7270/Q2SQ91TK
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50444546
PNG
(CHEMBL2414256)
Show SMILES CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1
Show InChI InChI=1/C23H25Cl2N7/c1-23(2,3)32-22(29-30-31-32)21(15-4-6-16(24)7-5-15)28-13-12-27-19-10-11-26-20-14-17(25)8-9-18(19)20/h4-11,14,21,28H,12-13H2,1-3H3,(H,26,27)
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PC sid
UniChem

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Article
PubMed
n/an/a 4.00E+3n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes assessed as bufuralol 1'-hydroxylation after 20 mins by LC-MS/MS analysis


ACS Med Chem Lett 4: 1198-202 (2013)


Article DOI: 10.1021/ml400311r
BindingDB Entry DOI: 10.7270/Q2SQ91TK
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50444546
PNG
(CHEMBL2414256)
Show SMILES CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1
Show InChI InChI=1/C23H25Cl2N7/c1-23(2,3)32-22(29-30-31-32)21(15-4-6-16(24)7-5-15)28-13-12-27-19-10-11-26-20-14-17(25)8-9-18(19)20/h4-11,14,21,28H,12-13H2,1-3H3,(H,26,27)
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n/an/a 1.24E+4n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes assessed as S-mephenytoin 4'-hydroxylation after 20 mins by LC-MS/MS analysis


ACS Med Chem Lett 4: 1198-202 (2013)


Article DOI: 10.1021/ml400311r
BindingDB Entry DOI: 10.7270/Q2SQ91TK
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50444546
PNG
(CHEMBL2414256)
Show SMILES CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1
Show InChI InChI=1/C23H25Cl2N7/c1-23(2,3)32-22(29-30-31-32)21(15-4-6-16(24)7-5-15)28-13-12-27-19-10-11-26-20-14-17(25)8-9-18(19)20/h4-11,14,21,28H,12-13H2,1-3H3,(H,26,27)
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n/an/a>2.00E+4n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of CYP2A6 in human liver microsomes assessed as coumarin 7-hydroxylation after 20 mins by LC-MS/MS analysis


ACS Med Chem Lett 4: 1198-202 (2013)


Article DOI: 10.1021/ml400311r
BindingDB Entry DOI: 10.7270/Q2SQ91TK
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50444546
PNG
(CHEMBL2414256)
Show SMILES CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1
Show InChI InChI=1/C23H25Cl2N7/c1-23(2,3)32-22(29-30-31-32)21(15-4-6-16(24)7-5-15)28-13-12-27-19-10-11-26-20-14-17(25)8-9-18(19)20/h4-11,14,21,28H,12-13H2,1-3H3,(H,26,27)
PDB

KEGG

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Article
PubMed
n/an/a 1.27E+4n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes assessed as paclitaxel 6alpha-hydroxylation after 20 mins by LC-MS/MS analysis


ACS Med Chem Lett 4: 1198-202 (2013)


Article DOI: 10.1021/ml400311r
BindingDB Entry DOI: 10.7270/Q2SQ91TK
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50444546
PNG
(CHEMBL2414256)
Show SMILES CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1
Show InChI InChI=1/C23H25Cl2N7/c1-23(2,3)32-22(29-30-31-32)21(15-4-6-16(24)7-5-15)28-13-12-27-19-10-11-26-20-14-17(25)8-9-18(19)20/h4-11,14,21,28H,12-13H2,1-3H3,(H,26,27)
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n/an/a>2.00E+4n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes assessed as chlorzoxazone 6-hydroxylation after 20 mins by LC-MS/MS analysis


ACS Med Chem Lett 4: 1198-202 (2013)


Article DOI: 10.1021/ml400311r
BindingDB Entry DOI: 10.7270/Q2SQ91TK
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50444546
PNG
(CHEMBL2414256)
Show SMILES CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1
Show InChI InChI=1/C23H25Cl2N7/c1-23(2,3)32-22(29-30-31-32)21(15-4-6-16(24)7-5-15)28-13-12-27-19-10-11-26-20-14-17(25)8-9-18(19)20/h4-11,14,21,28H,12-13H2,1-3H3,(H,26,27)
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PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 in human liver microsomes assessed as bupropion hydroxylation after 20 mins by LC-MS/MS analysis


ACS Med Chem Lett 4: 1198-202 (2013)


Article DOI: 10.1021/ml400311r
BindingDB Entry DOI: 10.7270/Q2SQ91TK
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50444546
PNG
(CHEMBL2414256)
Show SMILES CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1
Show InChI InChI=1/C23H25Cl2N7/c1-23(2,3)32-22(29-30-31-32)21(15-4-6-16(24)7-5-15)28-13-12-27-19-10-11-26-20-14-17(25)8-9-18(19)20/h4-11,14,21,28H,12-13H2,1-3H3,(H,26,27)
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n/an/a 8.91E+3n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes assessed as diclofenac 4'-hydroxylation after 20 mins by LC-MS/MS analysis


ACS Med Chem Lett 4: 1198-202 (2013)


Article DOI: 10.1021/ml400311r
BindingDB Entry DOI: 10.7270/Q2SQ91TK
More data for this
Ligand-Target Pair