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Compound Detail

CHEMBL98346

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O=C(CCc1ccc(NS(=O)(=O)c2ccccc2)cc1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL98346
Phase Preclinical
Structure Type MOL
InChI Key UDTWOBDYINGQOW-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
1.93
ALogP
4
HBA
3
HBD
95.5
PSA (Ų)
0.56
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 C15H16N2O4S
MW 320.37
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.17

Activity Summary

IC50 6 meas. best 7.0
EC50 4 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 8
CHEMBL3192
 IC50 7.0 7.0 100.0 1
Histone deacetylase 1
CHEMBL325
 IC50 7.0 7.0 100.0 3
Unchecked
CHEMBL612545
 IC50 7.0 7.0 100.0 2
HCT-116
CHEMBL394
 EC50 5.7 5.7 2000.0 2
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 = 100.0 nM 7.0 Inhibitory concentration against human Histone deacetylase 1 14613312
Histone deacetylase 1 IC50 = 100.0 nM 7.0 In vitro inhibition of partially purified recombinant human Histone deacetylase ... 11597413
Unchecked IC50 = 100.0 nM 7.0 Inhibition of HDAC 19136179
Unchecked IC50 = 100.0 nM 7.0 Inhibition of HDAC 19136179
Histone deacetylase 8 IC50 = 100.0 nM 7.0 Inhibition of Homo sapiens (human) HDAC8 -
Histone deacetylase 1 IC50 = 100.0 nM 7.0 Inhibition of Histone Deacetylase Enzymatic Assay: For deacetylase assays, 20,00... -
HCT-116 EC50 = 2000.0 nM 5.7 Inhibitory concentration against human colon cancer HCT116 cell proliferation 14613312
HCT-116 EC50 = 2000.0 nM 5.7 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 HCT-116 1
14613312 10.1021/jm0303094 Histone deacetylase 4 1
11597413 10.1016/s0960-894x(01)00552-2 HCT-116 1
- 10.1007/s00044-011-9571-y Histone deacetylase 8 1

Data from ChEMBL 36 via Core Engine