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Compound Detail

CHEMBL3956162

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CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OCCCCCCC(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3956162
Phase Preclinical
Structure Type MOL
InChI Key VTUGYPRHRNFWFW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

518.0
MW (Da)
4.66
ALogP
8
HBA
5
HBD
154.2
PSA (Ų)
0.13
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 C25H28ClN3O7
MW 517.97
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.48

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