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Compound Detail

CHEMBL5283979

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Cc1c(CCNS(=O)(=O)c2ccc(/C=C/C=C/C(=O)NO)cc2)c2ccccc2n1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5283979
Phase Preclinical
Structure Type MOL
InChI Key ZLSUGLPUACODNO-ASVGJQBISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
3.08
ALogP
5
HBA
3
HBD
100.4
PSA (Ų)
0.22
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N3O4S
MW 439.54
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.58

Activity Summary

IC50 1 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase
CHEMBL2093865
 IC50 8.47 8.47 3.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase IC50 = 3.4 nM 8.47 Inhibition of HDAC (unknown origin) 32791404

Literature References

PubMed DOI Target Context # Activities
32791404 10.1016/j.ejmech.2020.112679 Histone deacetylase 2
32791404 10.1016/j.ejmech.2020.112679 PC-3 1
32791404 10.1016/j.ejmech.2020.112679 A549 1
32791404 10.1016/j.ejmech.2020.112679 HCT-116 1
32791404 10.1016/j.ejmech.2020.112679 Hep 3B2 1

Data from ChEMBL 36 via Core Engine