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Compound Detail

CHEMBL3982861

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COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCOc1ccc(C(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3982861
Phase Preclinical
Structure Type MOL
InChI Key LBIKTJFOLJLTPX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

512.9
MW (Da)
5.14
ALogP
8
HBA
3
HBD
114.8
PSA (Ų)
0.15
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22ClFN4O5
MW 512.93
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.25

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