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Compound Detail

CHEMBL3954624

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O=C(CCCCCCC(=O)Nc1nc(-c2ccccc2[N+](=O)[O-])cs1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3954624
Phase Preclinical
Structure Type MOL
InChI Key XFQFFIAAIJXBSS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

392.4
MW (Da)
3.50
ALogP
7
HBA
3
HBD
134.5
PSA (Ų)
0.25
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20N4O5S
MW 392.44
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.39

Activity Summary

IC50 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase
CHEMBL2093865
 IC50 7.4 7.4 40.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase IC50 = 40.0 nM 7.4 Inhibition of HDAC (unknown origin) using Fluor-Lys as substrate -

Data from ChEMBL 36 via Core Engine