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Compound Detail

CHEMBL5270758

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CC(C)C(NC(=O)CCNC(=O)CS)C(=O)Nc1cnc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5270758
Phase Preclinical
Structure Type MOL
InChI Key HUZUSIUEOOIBQP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
1.75
ALogP
5
HBA
4
HBD
100.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24N4O3S
MW 388.49
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.40

Activity Summary

IC50 1 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase
CHEMBL2093865
 IC50 4.6 4.6 25100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase IC50 = 25100.0 nM 4.6 Inhibition of HDAC (unknown origin) 33035922

Literature References

PubMed DOI Target Context # Activities
33035922 10.1016/j.ejmech.2020.112887 Histone deacetylase 1

Data from ChEMBL 36 via Core Engine