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BDBM50078748 CHEMBL3415629

SMILES: C[C@@]1(CCN(C1=O)c1ccc(Cl)cc1)Nc1ccc(cc1)C(=O)NO

InChI Key: InChIKey=JMBODOHYRWZQEW-LGWFVXIRNA-N

Data: 8 IC50  1 EC50

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 9 hits for monomerid = 50078748   
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
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50078748
PNG
(CHEMBL3415629)
Show SMILES C[C@@]1(CCN(C1=O)c1ccc(Cl)cc1)Nc1ccc(cc1)C(=O)NO |r|
Show InChI InChI=1/C18H18ClN3O3/c1-18(20-14-6-2-12(3-7-14)16(23)21-25)10-11-22(17(18)24)15-8-4-13(19)5-9-15/h2-9,20,25H,10-11H2,1H3,(H,21,23)/t18-/s2
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n/an/a 7.41E+4n/an/an/an/an/an/a



Roche Innovation Center Shanghai

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate


J Med Chem 58: 2809-20 (2015)


Article DOI: 10.1021/jm502011f
BindingDB Entry DOI: 10.7270/Q2B56MF0
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50078748
PNG
(CHEMBL3415629)
Show SMILES C[C@@]1(CCN(C1=O)c1ccc(Cl)cc1)Nc1ccc(cc1)C(=O)NO |r|
Show InChI InChI=1/C18H18ClN3O3/c1-18(20-14-6-2-12(3-7-14)16(23)21-25)10-11-22(17(18)24)15-8-4-13(19)5-9-15/h2-9,20,25H,10-11H2,1H3,(H,21,23)/t18-/s2
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n/an/a 17n/an/an/an/an/an/a



Roche Innovation Center Shanghai

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate


J Med Chem 58: 2809-20 (2015)


Article DOI: 10.1021/jm502011f
BindingDB Entry DOI: 10.7270/Q2B56MF0
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50078748
PNG
(CHEMBL3415629)
Show SMILES C[C@@]1(CCN(C1=O)c1ccc(Cl)cc1)Nc1ccc(cc1)C(=O)NO |r|
Show InChI InChI=1/C18H18ClN3O3/c1-18(20-14-6-2-12(3-7-14)16(23)21-25)10-11-22(17(18)24)15-8-4-13(19)5-9-15/h2-9,20,25H,10-11H2,1H3,(H,21,23)/t18-/s2
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n/an/an/an/a 300n/an/an/an/a



Roche Innovation Center Shanghai

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 in human A549 cells assessed as induction of tubulin acetylation after 17 to 18 hrs by ELISA


J Med Chem 58: 2809-20 (2015)


Article DOI: 10.1021/jm502011f
BindingDB Entry DOI: 10.7270/Q2B56MF0
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50078748
PNG
(CHEMBL3415629)
Show SMILES C[C@@]1(CCN(C1=O)c1ccc(Cl)cc1)Nc1ccc(cc1)C(=O)NO |r|
Show InChI InChI=1/C18H18ClN3O3/c1-18(20-14-6-2-12(3-7-14)16(23)21-25)10-11-22(17(18)24)15-8-4-13(19)5-9-15/h2-9,20,25H,10-11H2,1H3,(H,21,23)/t18-/s2
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n/an/a 180n/an/an/an/an/an/a



Roche Innovation Center Shanghai

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin) using RHK(Ac)K(Ac)AMC as substrate


J Med Chem 58: 2809-20 (2015)


Article DOI: 10.1021/jm502011f
BindingDB Entry DOI: 10.7270/Q2B56MF0
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50078748
PNG
(CHEMBL3415629)
Show SMILES C[C@@]1(CCN(C1=O)c1ccc(Cl)cc1)Nc1ccc(cc1)C(=O)NO |r|
Show InChI InChI=1/C18H18ClN3O3/c1-18(20-14-6-2-12(3-7-14)16(23)21-25)10-11-22(17(18)24)15-8-4-13(19)5-9-15/h2-9,20,25H,10-11H2,1H3,(H,21,23)/t18-/s2
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n/an/a>5.00E+4n/an/an/an/an/an/a



Roche Innovation Center Shanghai

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes preincubated for 10 mins followed by NADPH addition measured after 30 mins by LC-MS/MS analysis


J Med Chem 58: 2809-20 (2015)


Article DOI: 10.1021/jm502011f
BindingDB Entry DOI: 10.7270/Q2B56MF0
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50078748
PNG
(CHEMBL3415629)
Show SMILES C[C@@]1(CCN(C1=O)c1ccc(Cl)cc1)Nc1ccc(cc1)C(=O)NO |r|
Show InChI InChI=1/C18H18ClN3O3/c1-18(20-14-6-2-12(3-7-14)16(23)21-25)10-11-22(17(18)24)15-8-4-13(19)5-9-15/h2-9,20,25H,10-11H2,1H3,(H,21,23)/t18-/s2
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GoogleScholar
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PC cid
PC sid
UniChem
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n/an/a>5.00E+4n/an/an/an/an/an/a



Roche Innovation Center Shanghai

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes preincubated for 10 mins followed by NADPH addition measured after 30 mins by LC-MS/MS analysis


J Med Chem 58: 2809-20 (2015)


Article DOI: 10.1021/jm502011f
BindingDB Entry DOI: 10.7270/Q2B56MF0
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50078748
PNG
(CHEMBL3415629)
Show SMILES C[C@@]1(CCN(C1=O)c1ccc(Cl)cc1)Nc1ccc(cc1)C(=O)NO |r|
Show InChI InChI=1/C18H18ClN3O3/c1-18(20-14-6-2-12(3-7-14)16(23)21-25)10-11-22(17(18)24)15-8-4-13(19)5-9-15/h2-9,20,25H,10-11H2,1H3,(H,21,23)/t18-/s2
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n/an/a>5.00E+4n/an/an/an/an/an/a



Roche Innovation Center Shanghai

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes preincubated for 10 mins followed by NADPH addition measured after 30 mins by LC-MS/MS analysis


J Med Chem 58: 2809-20 (2015)


Article DOI: 10.1021/jm502011f
BindingDB Entry DOI: 10.7270/Q2B56MF0
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50078748
PNG
(CHEMBL3415629)
Show SMILES C[C@@]1(CCN(C1=O)c1ccc(Cl)cc1)Nc1ccc(cc1)C(=O)NO |r|
Show InChI InChI=1/C18H18ClN3O3/c1-18(20-14-6-2-12(3-7-14)16(23)21-25)10-11-22(17(18)24)15-8-4-13(19)5-9-15/h2-9,20,25H,10-11H2,1H3,(H,21,23)/t18-/s2
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n/an/a>5.00E+4n/an/an/an/an/an/a



Roche Innovation Center Shanghai

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes preincubated for 10 mins followed by NADPH addition measured after 30 mins by LC-MS/MS analysis


J Med Chem 58: 2809-20 (2015)


Article DOI: 10.1021/jm502011f
BindingDB Entry DOI: 10.7270/Q2B56MF0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50078748
PNG
(CHEMBL3415629)
Show SMILES C[C@@]1(CCN(C1=O)c1ccc(Cl)cc1)Nc1ccc(cc1)C(=O)NO |r|
Show InChI InChI=1/C18H18ClN3O3/c1-18(20-14-6-2-12(3-7-14)16(23)21-25)10-11-22(17(18)24)15-8-4-13(19)5-9-15/h2-9,20,25H,10-11H2,1H3,(H,21,23)/t18-/s2
PDB
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n/an/a>5.00E+4n/an/an/an/an/an/a



Roche Innovation Center Shanghai

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes preincubated for 10 mins followed by NADPH addition measured after 30 mins by LC-MS/MS analysis


J Med Chem 58: 2809-20 (2015)


Article DOI: 10.1021/jm502011f
BindingDB Entry DOI: 10.7270/Q2B56MF0
More data for this
Ligand-Target Pair