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Compound Detail

CHEMBL5287701

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CCn1c(C)c(CCNS(=O)(=O)c2ccc(/C=C/C=C/C(=O)NO)cc2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5287701
Phase Preclinical
Structure Type MOL
InChI Key VOUFYVGDDPGIBI-RIALUSDFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

453.6
MW (Da)
3.57
ALogP
5
HBA
3
HBD
100.4
PSA (Ų)
0.20
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N3O4S
MW 453.56
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.72

Activity Summary

IC50 1 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase
CHEMBL2093865
 IC50 8.48 8.48 3.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase IC50 = 3.3 nM 8.48 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