BDBM50399004 CHEMBL2177582

SMILES: CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1F)C(=O)Nc1ccc(Cl)cc1

InChI Key: InChIKey=PZYNOSYZPXJRNG-NAHVQIJJSA-N

Data: 17 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 17 hits for monomerid = 50399004   

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
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50399004 (CHEMBL2177582) Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1F)C(=O)Nc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C27H26ClFN4O2/c1-33-15-21(22(16-33)27(35)31-19-10-8-18(28)9-11-19)20-12-6-17(14-23(20)29)7-13-26(34)32-25-5-3-2-4-24(25)30/h2-14,21-22H,15-16,30H2,1H3,(H,31,35)(H,32,34)/b13-7+/t21-,22+/m1/s1	PDB MMDB NCI pathway 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	100	n/a	n/a	n/a	n/a	n/a	n/a
Roche R&D Center-China Ltd. Curated by ChEMBL					Assay Description Inhibition of HDAC1 using p53 (379 to 382 residues) based fluorogenic peptide substrate				J Med Chem 55: 8903-25 (2012) Article DOI: 10.1021/jm3011838 BindingDB Entry DOI: 10.7270/Q2TT4S3Q
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50399004 (CHEMBL2177582) Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1F)C(=O)Nc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C27H26ClFN4O2/c1-33-15-21(22(16-33)27(35)31-19-10-8-18(28)9-11-19)20-12-6-17(14-23(20)29)7-13-26(34)32-25-5-3-2-4-24(25)30/h2-14,21-22H,15-16,30H2,1H3,(H,31,35)(H,32,34)/b13-7+/t21-,22+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	220	n/a	n/a	n/a	n/a	n/a	n/a
Roche R&D Center-China Ltd. Curated by ChEMBL					Assay Description Inhibition of HDAC2 using p53 (379 to 382 residues) based fluorogenic peptide substrate				J Med Chem 55: 8903-25 (2012) Article DOI: 10.1021/jm3011838 BindingDB Entry DOI: 10.7270/Q2TT4S3Q
					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50399004 (CHEMBL2177582) Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1F)C(=O)Nc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C27H26ClFN4O2/c1-33-15-21(22(16-33)27(35)31-19-10-8-18(28)9-11-19)20-12-6-17(14-23(20)29)7-13-26(34)32-25-5-3-2-4-24(25)30/h2-14,21-22H,15-16,30H2,1H3,(H,31,35)(H,32,34)/b13-7+/t21-,22+/m1/s1	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
Roche R&D Center-China Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes in presence of NADPH by LC-MS/MS method				J Med Chem 55: 8903-25 (2012) Article DOI: 10.1021/jm3011838 BindingDB Entry DOI: 10.7270/Q2TT4S3Q
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50399004 (CHEMBL2177582) Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1F)C(=O)Nc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C27H26ClFN4O2/c1-33-15-21(22(16-33)27(35)31-19-10-8-18(28)9-11-19)20-12-6-17(14-23(20)29)7-13-26(34)32-25-5-3-2-4-24(25)30/h2-14,21-22H,15-16,30H2,1H3,(H,31,35)(H,32,34)/b13-7+/t21-,22+/m1/s1	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	2.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
Roche R&D Center-China Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes in presence of NADPH by LC-MS/MS method				J Med Chem 55: 8903-25 (2012) Article DOI: 10.1021/jm3011838 BindingDB Entry DOI: 10.7270/Q2TT4S3Q
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50399004 (CHEMBL2177582) Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1F)C(=O)Nc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C27H26ClFN4O2/c1-33-15-21(22(16-33)27(35)31-19-10-8-18(28)9-11-19)20-12-6-17(14-23(20)29)7-13-26(34)32-25-5-3-2-4-24(25)30/h2-14,21-22H,15-16,30H2,1H3,(H,31,35)(H,32,34)/b13-7+/t21-,22+/m1/s1	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	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Roche R&D Center-China Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes in presence of NADPH by LC-MS/MS method				J Med Chem 55: 8903-25 (2012) Article DOI: 10.1021/jm3011838 BindingDB Entry DOI: 10.7270/Q2TT4S3Q
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50399004 (CHEMBL2177582) Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1F)C(=O)Nc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C27H26ClFN4O2/c1-33-15-21(22(16-33)27(35)31-19-10-8-18(28)9-11-19)20-12-6-17(14-23(20)29)7-13-26(34)32-25-5-3-2-4-24(25)30/h2-14,21-22H,15-16,30H2,1H3,(H,31,35)(H,32,34)/b13-7+/t21-,22+/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Roche R&D Center-China Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes in presence of NADPH by LC-MS/MS method				J Med Chem 55: 8903-25 (2012) Article DOI: 10.1021/jm3011838 BindingDB Entry DOI: 10.7270/Q2TT4S3Q
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50399004 (CHEMBL2177582) Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1F)C(=O)Nc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C27H26ClFN4O2/c1-33-15-21(22(16-33)27(35)31-19-10-8-18(28)9-11-19)20-12-6-17(14-23(20)29)7-13-26(34)32-25-5-3-2-4-24(25)30/h2-14,21-22H,15-16,30H2,1H3,(H,31,35)(H,32,34)/b13-7+/t21-,22+/m1/s1	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	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Roche R&D Center-China Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes in presence of NADPH by LC-MS/MS method				J Med Chem 55: 8903-25 (2012) Article DOI: 10.1021/jm3011838 BindingDB Entry DOI: 10.7270/Q2TT4S3Q
					More data for this Ligand-Target Pair
Histone deacetylase 11 (Homo sapiens (Human))	BDBM50399004 (CHEMBL2177582) Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1F)C(=O)Nc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C27H26ClFN4O2/c1-33-15-21(22(16-33)27(35)31-19-10-8-18(28)9-11-19)20-12-6-17(14-23(20)29)7-13-26(34)32-25-5-3-2-4-24(25)30/h2-14,21-22H,15-16,30H2,1H3,(H,31,35)(H,32,34)/b13-7+/t21-,22+/m1/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Roche R&D Center-China Ltd. Curated by ChEMBL					Assay Description Inhibition of HDAC11 using p53 (379 to 382 residues) based fluorogenic peptide substrate				J Med Chem 55: 8903-25 (2012) Article DOI: 10.1021/jm3011838 BindingDB Entry DOI: 10.7270/Q2TT4S3Q
					More data for this Ligand-Target Pair
Histone deacetylase 10 (Homo sapiens (Human))	BDBM50399004 (CHEMBL2177582) Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1F)C(=O)Nc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C27H26ClFN4O2/c1-33-15-21(22(16-33)27(35)31-19-10-8-18(28)9-11-19)20-12-6-17(14-23(20)29)7-13-26(34)32-25-5-3-2-4-24(25)30/h2-14,21-22H,15-16,30H2,1H3,(H,31,35)(H,32,34)/b13-7+/t21-,22+/m1/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Roche R&D Center-China Ltd. Curated by ChEMBL					Assay Description Inhibition of HDAC10 using p53 (379 to 382 residues) based fluorogenic peptide substrate				J Med Chem 55: 8903-25 (2012) Article DOI: 10.1021/jm3011838 BindingDB Entry DOI: 10.7270/Q2TT4S3Q
					More data for this Ligand-Target Pair
Histone deacetylase 9 (Homo sapiens (Human))	BDBM50399004 (CHEMBL2177582) Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1F)C(=O)Nc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C27H26ClFN4O2/c1-33-15-21(22(16-33)27(35)31-19-10-8-18(28)9-11-19)20-12-6-17(14-23(20)29)7-13-26(34)32-25-5-3-2-4-24(25)30/h2-14,21-22H,15-16,30H2,1H3,(H,31,35)(H,32,34)/b13-7+/t21-,22+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Roche R&D Center-China Ltd. Curated by ChEMBL					Assay Description Inhibition of HDAC9 using p53 (379 to 382 residues) based fluorogenic peptide substrate				J Med Chem 55: 8903-25 (2012) Article DOI: 10.1021/jm3011838 BindingDB Entry DOI: 10.7270/Q2TT4S3Q
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50399004 (CHEMBL2177582) Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1F)C(=O)Nc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C27H26ClFN4O2/c1-33-15-21(22(16-33)27(35)31-19-10-8-18(28)9-11-19)20-12-6-17(14-23(20)29)7-13-26(34)32-25-5-3-2-4-24(25)30/h2-14,21-22H,15-16,30H2,1H3,(H,31,35)(H,32,34)/b13-7+/t21-,22+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Roche R&D Center-China Ltd. Curated by ChEMBL					Assay Description Inhibition of HDAC8 using p53 (379 to 382 residues) based fluorogenic peptide substrate				J Med Chem 55: 8903-25 (2012) Article DOI: 10.1021/jm3011838 BindingDB Entry DOI: 10.7270/Q2TT4S3Q
					More data for this Ligand-Target Pair
Histone deacetylase 7 (Homo sapiens (Human))	BDBM50399004 (CHEMBL2177582) Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1F)C(=O)Nc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C27H26ClFN4O2/c1-33-15-21(22(16-33)27(35)31-19-10-8-18(28)9-11-19)20-12-6-17(14-23(20)29)7-13-26(34)32-25-5-3-2-4-24(25)30/h2-14,21-22H,15-16,30H2,1H3,(H,31,35)(H,32,34)/b13-7+/t21-,22+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Roche R&D Center-China Ltd. Curated by ChEMBL					Assay Description Inhibition of HDAC7 using p53 (379 to 382 residues) based fluorogenic peptide substrate				J Med Chem 55: 8903-25 (2012) Article DOI: 10.1021/jm3011838 BindingDB Entry DOI: 10.7270/Q2TT4S3Q
					More data for this Ligand-Target Pair
Cereblon/Histone deacetylase 6 (Homo sapiens (Human))	BDBM50399004 (CHEMBL2177582) Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1F)C(=O)Nc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C27H26ClFN4O2/c1-33-15-21(22(16-33)27(35)31-19-10-8-18(28)9-11-19)20-12-6-17(14-23(20)29)7-13-26(34)32-25-5-3-2-4-24(25)30/h2-14,21-22H,15-16,30H2,1H3,(H,31,35)(H,32,34)/b13-7+/t21-,22+/m1/s1	PDB MMDB NCI pathway 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	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Roche R&D Center-China Ltd. Curated by ChEMBL					Assay Description Inhibition of HDAC6 using p53 (379 to 382 residues) based fluorogenic peptide substrate				J Med Chem 55: 8903-25 (2012) Article DOI: 10.1021/jm3011838 BindingDB Entry DOI: 10.7270/Q2TT4S3Q
					More data for this Ligand-Target Pair
Histone deacetylase 5 (Homo sapiens (Human))	BDBM50399004 (CHEMBL2177582) Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1F)C(=O)Nc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C27H26ClFN4O2/c1-33-15-21(22(16-33)27(35)31-19-10-8-18(28)9-11-19)20-12-6-17(14-23(20)29)7-13-26(34)32-25-5-3-2-4-24(25)30/h2-14,21-22H,15-16,30H2,1H3,(H,31,35)(H,32,34)/b13-7+/t21-,22+/m1/s1	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Roche R&D Center-China Ltd. Curated by ChEMBL					Assay Description Inhibition of HDAC5 using p53 (379 to 382 residues) based fluorogenic peptide substrate				J Med Chem 55: 8903-25 (2012) Article DOI: 10.1021/jm3011838 BindingDB Entry DOI: 10.7270/Q2TT4S3Q
					More data for this Ligand-Target Pair
Histone deacetylase 4 (Homo sapiens (Human))	BDBM50399004 (CHEMBL2177582) Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1F)C(=O)Nc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C27H26ClFN4O2/c1-33-15-21(22(16-33)27(35)31-19-10-8-18(28)9-11-19)20-12-6-17(14-23(20)29)7-13-26(34)32-25-5-3-2-4-24(25)30/h2-14,21-22H,15-16,30H2,1H3,(H,31,35)(H,32,34)/b13-7+/t21-,22+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
Roche R&D Center-China Ltd. Curated by ChEMBL					Assay Description Inhibition of HDAC4 using p53 (379 to 382 residues) based fluorogenic peptide substrate				J Med Chem 55: 8903-25 (2012) Article DOI: 10.1021/jm3011838 BindingDB Entry DOI: 10.7270/Q2TT4S3Q
					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM50399004 (CHEMBL2177582) Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1F)C(=O)Nc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C27H26ClFN4O2/c1-33-15-21(22(16-33)27(35)31-19-10-8-18(28)9-11-19)20-12-6-17(14-23(20)29)7-13-26(34)32-25-5-3-2-4-24(25)30/h2-14,21-22H,15-16,30H2,1H3,(H,31,35)(H,32,34)/b13-7+/t21-,22+/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	230	n/a	n/a	n/a	n/a	n/a	n/a
Roche R&D Center-China Ltd. Curated by ChEMBL					Assay Description Inhibition of HDAC3 using p53 (379 to 382 residues) based fluorogenic peptide substrate				J Med Chem 55: 8903-25 (2012) Article DOI: 10.1021/jm3011838 BindingDB Entry DOI: 10.7270/Q2TT4S3Q
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50399004 (CHEMBL2177582) Show SMILES CN1C[C@@H]([C@H](C1)c1ccc(\C=C\C(=O)Nc2ccccc2N)cc1F)C(=O)Nc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C27H26ClFN4O2/c1-33-15-21(22(16-33)27(35)31-19-10-8-18(28)9-11-19)20-12-6-17(14-23(20)29)7-13-26(34)32-25-5-3-2-4-24(25)30/h2-14,21-22H,15-16,30H2,1H3,(H,31,35)(H,32,34)/b13-7+/t21-,22+/m1/s1	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	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Roche R&D Center-China Ltd. Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in CHO cells by patch clamp method				J Med Chem 55: 8903-25 (2012) Article DOI: 10.1021/jm3011838 BindingDB Entry DOI: 10.7270/Q2TT4S3Q
					More data for this Ligand-Target Pair