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BDBM50252392 CHEMBL4069287

SMILES: ONC(=O)c1ccc(Cn2c3CCS(=O)(=O)c3c3ccccc23)cc1

InChI Key: InChIKey=ZXADRTUZWSITDT-UHFFFAOYSA-N

Data: 12 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 23 hits for monomerid = 50252392   
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 2


(Homo sapiens (Human))
BDBM50252392
PNG
(CHEMBL4069287)
Show SMILES ONC(=O)c1ccc(Cn2c3CCS(=O)(=O)c3c3ccccc23)cc1
Show InChI InChI=1S/C18H16N2O4S/c21-18(19-22)13-7-5-12(6-8-13)11-20-15-4-2-1-3-14(15)17-16(20)9-10-25(17,23)24/h1-8,22H,9-11H2,(H,19,21)
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n/an/a>3.00E+4n/an/an/an/an/an/a



SynBioC Research Group, Department of Sustainable Organic Chemistry and Technology, Faculty of Bioscience Engineering, Ghent University, Coupure Links 653, B-9000 Ghent, Belgium.

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 (unknown origin)


Eur J Med Chem 135: 174-195 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.013
BindingDB Entry DOI: 10.7270/Q2G44SQS
More data for this
Ligand-Target Pair
Cereblon/Histone deacetylase 1


(Homo sapiens (Human))
BDBM50252392
PNG
(CHEMBL4069287)
Show SMILES ONC(=O)c1ccc(Cn2c3CCS(=O)(=O)c3c3ccccc23)cc1
Show InChI InChI=1S/C18H16N2O4S/c21-18(19-22)13-7-5-12(6-8-13)11-20-15-4-2-1-3-14(15)17-16(20)9-10-25(17,23)24/h1-8,22H,9-11H2,(H,19,21)
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n/an/a>5.00E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50252392
PNG
(CHEMBL4069287)
Show SMILES ONC(=O)c1ccc(Cn2c3CCS(=O)(=O)c3c3ccccc23)cc1
Show InChI InChI=1S/C18H16N2O4S/c21-18(19-22)13-7-5-12(6-8-13)11-20-15-4-2-1-3-14(15)17-16(20)9-10-25(17,23)24/h1-8,22H,9-11H2,(H,19,21)
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n/an/a 1.90E+3n/an/an/an/an/an/a



SynBioC Research Group, Department of Sustainable Organic Chemistry and Technology, Faculty of Bioscience Engineering, Ghent University, Coupure Links 653, B-9000 Ghent, Belgium.

Curated by ChEMBL


Assay Description
Inhibition of full length human HDAC8 expressed in an E. coli expression system using AMC-labeled RHKAcKAc as substrate after 2 hrs by fluorescence a...


Eur J Med Chem 135: 174-195 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.013
BindingDB Entry DOI: 10.7270/Q2G44SQS
More data for this
Ligand-Target Pair
Histone deacetylase 9


(Homo sapiens (Human))
BDBM50252392
PNG
(CHEMBL4069287)
Show SMILES ONC(=O)c1ccc(Cn2c3CCS(=O)(=O)c3c3ccccc23)cc1
Show InChI InChI=1S/C18H16N2O4S/c21-18(19-22)13-7-5-12(6-8-13)11-20-15-4-2-1-3-14(15)17-16(20)9-10-25(17,23)24/h1-8,22H,9-11H2,(H,19,21)
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SynBioC Research Group, Department of Sustainable Organic Chemistry and Technology, Faculty of Bioscience Engineering, Ghent University, Coupure Links 653, B-9000 Ghent, Belgium.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged human HDAC9 (604 to 1066 residues) expressed in baculovirus expression system after 2 hrs by fluorescence assay


Eur J Med Chem 135: 174-195 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.013
BindingDB Entry DOI: 10.7270/Q2G44SQS
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50252392
PNG
(CHEMBL4069287)
Show SMILES ONC(=O)c1ccc(Cn2c3CCS(=O)(=O)c3c3ccccc23)cc1
Show InChI InChI=1S/C18H16N2O4S/c21-18(19-22)13-7-5-12(6-8-13)11-20-15-4-2-1-3-14(15)17-16(20)9-10-25(17,23)24/h1-8,22H,9-11H2,(H,19,21)
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n/an/a 1.20E+4n/an/an/an/an/an/a



SynBioC Research Group, Department of Sustainable Organic Chemistry and Technology, Faculty of Bioscience Engineering, Ghent University, Coupure Links 653, B-9000 Ghent, Belgium.

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin)


Eur J Med Chem 135: 174-195 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.013
BindingDB Entry DOI: 10.7270/Q2G44SQS
More data for this
Ligand-Target Pair
Histone deacetylase 11


(Homo sapiens (Human))
BDBM50252392
PNG
(CHEMBL4069287)
Show SMILES ONC(=O)c1ccc(Cn2c3CCS(=O)(=O)c3c3ccccc23)cc1
Show InChI InChI=1S/C18H16N2O4S/c21-18(19-22)13-7-5-12(6-8-13)11-20-15-4-2-1-3-14(15)17-16(20)9-10-25(17,23)24/h1-8,22H,9-11H2,(H,19,21)
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n/an/a 1.70E+4n/an/an/an/an/an/a



SynBioC Research Group, Department of Sustainable Organic Chemistry and Technology, Faculty of Bioscience Engineering, Ghent University, Coupure Links 653, B-9000 Ghent, Belgium.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human HDAC11 expressed in baculovirus expression systemRHKAcKAc after 2 hrs by fluorescence assay


Eur J Med Chem 135: 174-195 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.013
BindingDB Entry DOI: 10.7270/Q2G44SQS
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50252392
PNG
(CHEMBL4069287)
Show SMILES ONC(=O)c1ccc(Cn2c3CCS(=O)(=O)c3c3ccccc23)cc1
Show InChI InChI=1S/C18H16N2O4S/c21-18(19-22)13-7-5-12(6-8-13)11-20-15-4-2-1-3-14(15)17-16(20)9-10-25(17,23)24/h1-8,22H,9-11H2,(H,19,21)
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SynBioC Research Group, Department of Sustainable Organic Chemistry and Technology, Faculty of Bioscience Engineering, Ghent University, Coupure Links 653, B-9000 Ghent, Belgium.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human HDAC4 (627 to 1085 residues) expressed in baculovirus expression system using AMC-labeled RHKKAc as substra...


Eur J Med Chem 135: 174-195 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.013
BindingDB Entry DOI: 10.7270/Q2G44SQS
More data for this
Ligand-Target Pair
Histone deacetylase 5


(Homo sapiens (Human))
BDBM50252392
PNG
(CHEMBL4069287)
Show SMILES ONC(=O)c1ccc(Cn2c3CCS(=O)(=O)c3c3ccccc23)cc1
Show InChI InChI=1S/C18H16N2O4S/c21-18(19-22)13-7-5-12(6-8-13)11-20-15-4-2-1-3-14(15)17-16(20)9-10-25(17,23)24/h1-8,22H,9-11H2,(H,19,21)
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n/an/a 400n/an/an/an/an/an/a



SynBioC Research Group, Department of Sustainable Organic Chemistry and Technology, Faculty of Bioscience Engineering, Ghent University, Coupure Links 653, B-9000 Ghent, Belgium.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged full length human HDAC5 expressed in baculovirus expression system in Sf9 cells using AMC-labeled RHKKAc as subst...


Eur J Med Chem 135: 174-195 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.013
BindingDB Entry DOI: 10.7270/Q2G44SQS
More data for this
Ligand-Target Pair
Histone deacetylase 7


(Homo sapiens (Human))
BDBM50252392
PNG
(CHEMBL4069287)
Show SMILES ONC(=O)c1ccc(Cn2c3CCS(=O)(=O)c3c3ccccc23)cc1
Show InChI InChI=1S/C18H16N2O4S/c21-18(19-22)13-7-5-12(6-8-13)11-20-15-4-2-1-3-14(15)17-16(20)9-10-25(17,23)24/h1-8,22H,9-11H2,(H,19,21)
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n/an/a 100n/an/an/an/an/an/a



SynBioC Research Group, Department of Sustainable Organic Chemistry and Technology, Faculty of Bioscience Engineering, Ghent University, Coupure Links 653, B-9000 Ghent, Belgium.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human HDAC7 (518 to end residues) expressed in baculovirus expression system using AMC-labeled RHKKAc as substrat...


Eur J Med Chem 135: 174-195 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.013
BindingDB Entry DOI: 10.7270/Q2G44SQS
More data for this
Ligand-Target Pair
Histone deacetylase 10


(Homo sapiens (Human))
BDBM50252392
PNG
(CHEMBL4069287)
Show SMILES ONC(=O)c1ccc(Cn2c3CCS(=O)(=O)c3c3ccccc23)cc1
Show InChI InChI=1S/C18H16N2O4S/c21-18(19-22)13-7-5-12(6-8-13)11-20-15-4-2-1-3-14(15)17-16(20)9-10-25(17,23)24/h1-8,22H,9-11H2,(H,19,21)
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n/an/a 1.30E+4n/an/an/an/an/an/a



SynBioC Research Group, Department of Sustainable Organic Chemistry and Technology, Faculty of Bioscience Engineering, Ghent University, Coupure Links 653, B-9000 Ghent, Belgium.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human HDAC10 (1 to 631 residues) expressed in baculovirus expression system in Sf9 cells RHKAcKAc after 2 hrs by ...


Eur J Med Chem 135: 174-195 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.013
BindingDB Entry DOI: 10.7270/Q2G44SQS
More data for this
Ligand-Target Pair
Cereblon/Histone deacetylase 1


(Homo sapiens (Human))
BDBM50252392
PNG
(CHEMBL4069287)
Show SMILES ONC(=O)c1ccc(Cn2c3CCS(=O)(=O)c3c3ccccc23)cc1
Show InChI InChI=1S/C18H16N2O4S/c21-18(19-22)13-7-5-12(6-8-13)11-20-15-4-2-1-3-14(15)17-16(20)9-10-25(17,23)24/h1-8,22H,9-11H2,(H,19,21)
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n/an/a 1.20E+4n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human HDAC1 expressed in Escherichia coli cells using Fluor de Lys as substrate preincubated for 15 mins follow...


J Med Chem 62: 8557-8577 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00946
More data for this
Ligand-Target Pair
Cereblon/Histone deacetylase 6


(Homo sapiens (Human))
BDBM50252392
PNG
(CHEMBL4069287)
Show SMILES ONC(=O)c1ccc(Cn2c3CCS(=O)(=O)c3c3ccccc23)cc1
Show InChI InChI=1S/C18H16N2O4S/c21-18(19-22)13-7-5-12(6-8-13)11-20-15-4-2-1-3-14(15)17-16(20)9-10-25(17,23)24/h1-8,22H,9-11H2,(H,19,21)
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n/an/a 8.20n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of recombinant full-length human HDAC6 expressed in baculovirus infected sf9 insect cells using Fluor de Lys as substrate preincubated for...


J Med Chem 62: 8557-8577 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00946
More data for this
Ligand-Target Pair
Histone deacetylase 7


(Homo sapiens (Human))
BDBM50252392
PNG
(CHEMBL4069287)
Show SMILES ONC(=O)c1ccc(Cn2c3CCS(=O)(=O)c3c3ccccc23)cc1
Show InChI InChI=1S/C18H16N2O4S/c21-18(19-22)13-7-5-12(6-8-13)11-20-15-4-2-1-3-14(15)17-16(20)9-10-25(17,23)24/h1-8,22H,9-11H2,(H,19,21)
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n/an/a 100n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 9


(Homo sapiens (Human))
BDBM50252392
PNG
(CHEMBL4069287)
Show SMILES ONC(=O)c1ccc(Cn2c3CCS(=O)(=O)c3c3ccccc23)cc1
Show InChI InChI=1S/C18H16N2O4S/c21-18(19-22)13-7-5-12(6-8-13)11-20-15-4-2-1-3-14(15)17-16(20)9-10-25(17,23)24/h1-8,22H,9-11H2,(H,19,21)
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50252392
PNG
(CHEMBL4069287)
Show SMILES ONC(=O)c1ccc(Cn2c3CCS(=O)(=O)c3c3ccccc23)cc1
Show InChI InChI=1S/C18H16N2O4S/c21-18(19-22)13-7-5-12(6-8-13)11-20-15-4-2-1-3-14(15)17-16(20)9-10-25(17,23)24/h1-8,22H,9-11H2,(H,19,21)
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n/an/a 1.00E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 5


(Homo sapiens (Human))
BDBM50252392
PNG
(CHEMBL4069287)
Show SMILES ONC(=O)c1ccc(Cn2c3CCS(=O)(=O)c3c3ccccc23)cc1
Show InChI InChI=1S/C18H16N2O4S/c21-18(19-22)13-7-5-12(6-8-13)11-20-15-4-2-1-3-14(15)17-16(20)9-10-25(17,23)24/h1-8,22H,9-11H2,(H,19,21)
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n/an/a 1.00E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Cereblon/Histone deacetylase 4


(Homo sapiens (Human))
BDBM50252392
PNG
(CHEMBL4069287)
Show SMILES ONC(=O)c1ccc(Cn2c3CCS(=O)(=O)c3c3ccccc23)cc1
Show InChI InChI=1S/C18H16N2O4S/c21-18(19-22)13-7-5-12(6-8-13)11-20-15-4-2-1-3-14(15)17-16(20)9-10-25(17,23)24/h1-8,22H,9-11H2,(H,19,21)
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n/an/a 1.00E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 11


(Homo sapiens (Human))
BDBM50252392
PNG
(CHEMBL4069287)
Show SMILES ONC(=O)c1ccc(Cn2c3CCS(=O)(=O)c3c3ccccc23)cc1
Show InChI InChI=1S/C18H16N2O4S/c21-18(19-22)13-7-5-12(6-8-13)11-20-15-4-2-1-3-14(15)17-16(20)9-10-25(17,23)24/h1-8,22H,9-11H2,(H,19,21)
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n/an/a>5.00E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 10


(Homo sapiens (Human))
BDBM50252392
PNG
(CHEMBL4069287)
Show SMILES ONC(=O)c1ccc(Cn2c3CCS(=O)(=O)c3c3ccccc23)cc1
Show InChI InChI=1S/C18H16N2O4S/c21-18(19-22)13-7-5-12(6-8-13)11-20-15-4-2-1-3-14(15)17-16(20)9-10-25(17,23)24/h1-8,22H,9-11H2,(H,19,21)
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50252392
PNG
(CHEMBL4069287)
Show SMILES ONC(=O)c1ccc(Cn2c3CCS(=O)(=O)c3c3ccccc23)cc1
Show InChI InChI=1S/C18H16N2O4S/c21-18(19-22)13-7-5-12(6-8-13)11-20-15-4-2-1-3-14(15)17-16(20)9-10-25(17,23)24/h1-8,22H,9-11H2,(H,19,21)
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n/an/a>5.00E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Cereblon/Histone deacetylase 2


(Homo sapiens (Human))
BDBM50252392
PNG
(CHEMBL4069287)
Show SMILES ONC(=O)c1ccc(Cn2c3CCS(=O)(=O)c3c3ccccc23)cc1
Show InChI InChI=1S/C18H16N2O4S/c21-18(19-22)13-7-5-12(6-8-13)11-20-15-4-2-1-3-14(15)17-16(20)9-10-25(17,23)24/h1-8,22H,9-11H2,(H,19,21)
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Cereblon/Histone deacetylase 6


(Homo sapiens (Human))
BDBM50252392
PNG
(CHEMBL4069287)
Show SMILES ONC(=O)c1ccc(Cn2c3CCS(=O)(=O)c3c3ccccc23)cc1
Show InChI InChI=1S/C18H16N2O4S/c21-18(19-22)13-7-5-12(6-8-13)11-20-15-4-2-1-3-14(15)17-16(20)9-10-25(17,23)24/h1-8,22H,9-11H2,(H,19,21)
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n/an/a 8.20n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Cereblon/Histone deacetylase 6


(Homo sapiens (Human))
BDBM50252392
PNG
(CHEMBL4069287)
Show SMILES ONC(=O)c1ccc(Cn2c3CCS(=O)(=O)c3c3ccccc23)cc1
Show InChI InChI=1S/C18H16N2O4S/c21-18(19-22)13-7-5-12(6-8-13)11-20-15-4-2-1-3-14(15)17-16(20)9-10-25(17,23)24/h1-8,22H,9-11H2,(H,19,21)
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Article
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n/an/a 8n/an/an/an/an/an/a



SynBioC Research Group, Department of Sustainable Organic Chemistry and Technology, Faculty of Bioscience Engineering, Ghent University, Coupure Links 653, B-9000 Ghent, Belgium.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC6 using Boc-Lys(acetyl)-AMC as substrate after 1 hr by fluorescence assay


Eur J Med Chem 135: 174-195 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.013
BindingDB Entry DOI: 10.7270/Q2G44SQS
More data for this
Ligand-Target Pair