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Compound Detail

CHEMBL317570

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Cc1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)NO)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL317570
Phase Preclinical
Structure Type MOL
InChI Key PAOPWNUFHBHBRD-IZZDOVSWSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
2.31
ALogP
4
HBA
3
HBD
95.5
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16N2O4S
MW 332.38
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.01

Activity Summary

IC50 7 meas. best 6.52
EC50 3 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 8
CHEMBL3192
 IC50 6.52 6.52 300.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.52 6.52 300.0 4
Unchecked
CHEMBL612545
 IC50 6.52 6.52 300.0 2
HCT-116
CHEMBL394
 EC50 6.16 6.16 700.0 1
Histone deacetylase 1
CHEMBL325
 EC50 5.0 5.0 10000.0 1
Histone deacetylase 4
CHEMBL3524
 EC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 300.0 nM 6.52 Inhibitory concentration against human Histone deacetylase 1 14613312
Histone deacetylase 1 IC50 = 300.0 nM 6.52 In vitro inhibition of partially purified recombinant human Histone deacetylase ... 11597413
Histone deacetylase 1 IC50 = 300.0 nM 6.52 Inhibitory activity on partially purified recombinant human Histone deacetylase ... 12593661
Unchecked IC50 = 300.0 nM 6.52 Inhibition of HDAC 19136179
Unchecked IC50 = 302.0 nM 6.52 Inhibition of HDAC 19136179
Histone deacetylase 8 IC50 = 300.0 nM 6.52 Inhibition of Homo sapiens (human) HDAC8 -
Histone deacetylase 1 IC50 = 300.0 nM 6.52 Inhibition of Histone Deacetylase Enzymatic Assay: For deacetylase assays, 20,00... -
HCT-116 EC50 = 700.0 nM 6.16 In vitro antiproliferative activity against human colon cancer HCT 116 cells det... 11597413
Histone deacetylase 4 EC50 = 10000.0 nM 5.0 Inhibition of acetylation of histone-4 in human T-24 cancer cells 14613312
Histone deacetylase 1 EC50 = 10000.0 nM 5.0 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
- 10.1007/s00044-011-9571-y Histone deacetylase 8 1

Data from ChEMBL 36 via Core Engine