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Compound Detail

CHEMBL95553

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COc1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)NO)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL95553
Phase Preclinical
Structure Type MOL
InChI Key OGJOCFPURGELIS-NYYWCZLTSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
2.01
ALogP
5
HBA
3
HBD
104.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16N2O5S
MW 348.38
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.87

Activity Summary

IC50 6 meas. best 7.22
EC50 3 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 7.22 7.09 60.0 4
Unchecked
CHEMBL612545
 IC50 7.22 7.22 60.0 2
HCT-116
CHEMBL394
 EC50 6.4 6.4 400.0 1
Histone deacetylase 1
CHEMBL325
 EC50 5.3 5.3 5000.0 1
Histone deacetylase 4
CHEMBL3524
 EC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 60.0 nM 7.22 Inhibitory concentration against human Histone deacetylase 1 14613312
Histone deacetylase 1 IC50 = 60.0 nM 7.22 In vitro inhibition of partially purified recombinant human Histone deacetylase ... 11597413
Histone deacetylase 1 IC50 = 60.0 nM 7.22 Inhibitory activity on partially purified recombinant human Histone deacetylase ... 12593661
Unchecked IC50 = 60.0 nM 7.22 Inhibition of HDAC 19136179
Unchecked IC50 = 60.26 nM 7.22 Inhibition of HDAC 19136179
Histone deacetylase 1 IC50 = 200.0 nM 6.7 Inhibition of Histone Deacetylase Enzymatic Assay: For deacetylase assays, 20,00... -
HCT-116 EC50 = 400.0 nM 6.4 In vitro antiproliferative activity against human colon cancer HCT 116 cells det... 11597413
Histone deacetylase 4 EC50 = 5000.0 nM 5.3 Inhibition of acetylation of histone-4 in human T-24 cancer cells 14613312
Histone deacetylase 1 EC50 = 5000.0 nM 5.3 Concentration of compound required for acetylation of histone-4 in human T24 can... 11597413

Literature References

PubMed DOI Target Context # Activities
11597413 10.1016/s0960-894x(01)00552-2 Histone deacetylase 1 2
19136179 10.1016/j.ejmech.2008.12.008 Unchecked 2
14613312 10.1021/jm0303094 Histone deacetylase 1 1
14613312 10.1021/jm0303094 Histone deacetylase 4 1
11597413 10.1016/s0960-894x(01)00552-2 HCT-116 1
12593661 10.1021/jm020377a Histone deacetylase 1 1
12593661 10.1021/jm020377a Unchecked 1

Data from ChEMBL 36 via Core Engine