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Compound Detail

CHEMBL5076163

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COc1ccc(-c2ncc(/C=C/C(=O)NO)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5076163
Phase Preclinical
Structure Type MOL
InChI Key WYBKIGFJGCLTQB-VOTSOKGWSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

276.3
MW (Da)
2.34
ALogP
5
HBA
2
HBD
71.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H12N2O3S
MW 276.32
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.96

Activity Summary

IC50 10 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase
CHEMBL2093865
 IC50 6.89 6.89 130.0 1
Jurkat
CHEMBL397
 IC50 6.13 6.13 740.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 6.04 6.04 910.0 1
Unchecked
CHEMBL612545
 IC50 5.51 5.445 3070.0 2
Histone deacetylase 8
CHEMBL3192
 IC50 5.43 5.43 3740.0 1
HCT-116
CHEMBL394
 IC50 5.38 5.38 4120.0 1
Histone deacetylase 1
CHEMBL325
 IC50 5.36 5.36 4340.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 5.29 5.29 5110.0 1
MCF7
CHEMBL387
 IC50 5.27 5.27 5360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase IC50 = 130.0 nM 6.89 Inhibition of HDAC in human HeLa nuclear extracts using fluorometric substrate i... 35043615
Jurkat IC50 = 740.0 nM 6.13 Cytotoxicity against human Jurkat cells assessed as reduction in cell viability ... 35043615
Histone deacetylase 6 IC50 = 910.0 nM 6.04 Inhibition of recombinant human N-terminal GST tagged HDAC6 expressed in baculov... 35043615
Unchecked IC50 = 3070.0 nM 5.51 Antiproliferative activity against human YCC-11 cells assessed as cell growth in... 35043615
Histone deacetylase 8 IC50 = 3740.0 nM 5.43 Inhibition of full length recombinant human C-terminal His tagged HDAC8 expresse... 35043615
HCT-116 IC50 = 4120.0 nM 5.38 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 35043615
Unchecked IC50 = 4210.0 nM 5.38 Antiproliferative activity against human YCC3/7 cells assessed as cell growth in... 35043615
Histone deacetylase 1 IC50 = 4340.0 nM 5.36 Inhibition of recombinant human HDAC1 expressed in baculovirus expression system... 35043615
Histone deacetylase 3 IC50 = 5110.0 nM 5.29 Inhibition of recombinant human His-tagged HDAC3 expressed in baculovirus insect... 35043615
MCF7 IC50 = 5360.0 nM 5.27 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 35043615

Literature References

PubMed DOI Target Context # Activities
35043615 10.1021/acs.jmedchem.1c01863 Unchecked 3
35043615 10.1021/acs.jmedchem.1c01863 Histone deacetylase 2
35043615 10.1021/acs.jmedchem.1c01863 Histone deacetylase 1 1
35043615 10.1021/acs.jmedchem.1c01863 Histone deacetylase 3 1
35043615 10.1021/acs.jmedchem.1c01863 Histone deacetylase 6 1
35043615 10.1021/acs.jmedchem.1c01863 Histone deacetylase 8 1
35043615 10.1021/acs.jmedchem.1c01863 HCT-116 1
35043615 10.1021/acs.jmedchem.1c01863 A549 1
35043615 10.1021/acs.jmedchem.1c01863 MCF7 1
35043615 10.1021/acs.jmedchem.1c01863 Jurkat 1
35043615 10.1021/acs.jmedchem.1c01863 B16-F10 1

Data from ChEMBL 36 via Core Engine