BDBM50444547 CHEMBL3099819

SMILES: Cc1ccc(cc1)C(NCCNc1ccnc2cc(Cl)ccc12)c1nnnn1C(C)(C)C

InChI Key: InChIKey=OKFARBMRDHCVLP-UHFFFAOYSA-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 = 50444547   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50444547 (CHEMBL3099819) Show SMILES Cc1ccc(cc1)C(NCCNc1ccnc2cc(Cl)ccc12)c1nnnn1C(C)(C)C Show InChI InChI=1S/C24H28ClN7/c1-16-5-7-17(8-6-16)22(23-29-30-31-32(23)24(2,3)4)28-14-13-27-20-11-12-26-21-15-18(25)9-10-19(20)21/h5-12,15,22,28H,13-14H2,1-4H3,(H,26,27)	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/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 (Homo sapiens (Human))	BDBM50444547 (CHEMBL3099819) Show SMILES Cc1ccc(cc1)C(NCCNc1ccnc2cc(Cl)ccc12)c1nnnn1C(C)(C)C Show InChI InChI=1S/C24H28ClN7/c1-16-5-7-17(8-6-16)22(23-29-30-31-32(23)24(2,3)4)28-14-13-27-20-11-12-26-21-15-18(25)9-10-19(20)21/h5-12,15,22,28H,13-14H2,1-4H3,(H,26,27)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.88E+3	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50444547 (CHEMBL3099819) Show SMILES Cc1ccc(cc1)C(NCCNc1ccnc2cc(Cl)ccc12)c1nnnn1C(C)(C)C Show InChI InChI=1S/C24H28ClN7/c1-16-5-7-17(8-6-16)22(23-29-30-31-32(23)24(2,3)4)28-14-13-27-20-11-12-26-21-15-18(25)9-10-19(20)21/h5-12,15,22,28H,13-14H2,1-4H3,(H,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50444547 (CHEMBL3099819) Show SMILES Cc1ccc(cc1)C(NCCNc1ccnc2cc(Cl)ccc12)c1nnnn1C(C)(C)C Show InChI InChI=1S/C24H28ClN7/c1-16-5-7-17(8-6-16)22(23-29-30-31-32(23)24(2,3)4)28-14-13-27-20-11-12-26-21-15-18(25)9-10-19(20)21/h5-12,15,22,28H,13-14H2,1-4H3,(H,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50444547 (CHEMBL3099819) Show SMILES Cc1ccc(cc1)C(NCCNc1ccnc2cc(Cl)ccc12)c1nnnn1C(C)(C)C Show InChI InChI=1S/C24H28ClN7/c1-16-5-7-17(8-6-16)22(23-29-30-31-32(23)24(2,3)4)28-14-13-27-20-11-12-26-21-15-18(25)9-10-19(20)21/h5-12,15,22,28H,13-14H2,1-4H3,(H,26,27)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.98E+3	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50444547 (CHEMBL3099819) Show SMILES Cc1ccc(cc1)C(NCCNc1ccnc2cc(Cl)ccc12)c1nnnn1C(C)(C)C Show InChI InChI=1S/C24H28ClN7/c1-16-5-7-17(8-6-16)22(23-29-30-31-32(23)24(2,3)4)28-14-13-27-20-11-12-26-21-15-18(25)9-10-19(20)21/h5-12,15,22,28H,13-14H2,1-4H3,(H,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50444547 (CHEMBL3099819) Show SMILES Cc1ccc(cc1)C(NCCNc1ccnc2cc(Cl)ccc12)c1nnnn1C(C)(C)C Show InChI InChI=1S/C24H28ClN7/c1-16-5-7-17(8-6-16)22(23-29-30-31-32(23)24(2,3)4)28-14-13-27-20-11-12-26-21-15-18(25)9-10-19(20)21/h5-12,15,22,28H,13-14H2,1-4H3,(H,26,27)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50444547 (CHEMBL3099819) Show SMILES Cc1ccc(cc1)C(NCCNc1ccnc2cc(Cl)ccc12)c1nnnn1C(C)(C)C Show InChI InChI=1S/C24H28ClN7/c1-16-5-7-17(8-6-16)22(23-29-30-31-32(23)24(2,3)4)28-14-13-27-20-11-12-26-21-15-18(25)9-10-19(20)21/h5-12,15,22,28H,13-14H2,1-4H3,(H,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.03E+4	n/a	n/a	n/a	n/a	n/a	n/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