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Compound Detail

CHEMBL3912995

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CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCN(CCCCCCC(=O)NO)CC3)s2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3912995
Phase Preclinical
Structure Type MOL
InChI Key XNKSBBUBADLBIF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

523.7
MW (Da)
4.83
ALogP
9
HBA
3
HBD
120.6
PSA (Ų)
0.16
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H37N5O4S2
MW 523.73
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -1.52

Activity Summary

IC50 1 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase
CHEMBL2093865
 IC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase IC50 = 100.0 nM 7.0 Inhibition of HDAC in human HeLa nuclear extract using Fluor de Lys as substrate... -

Data from ChEMBL 36 via Core Engine