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Compound Detail

CHEMBL3647943

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O=C(CCCCCNC(=O)/C(=C/c1c(F)cc(F)cc1F)c1ccc(F)cc1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3647943
Phase Preclinical
Structure Type MOL
InChI Key NDVGLZIKCDJIEM-FOWTUZBSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

424.4
MW (Da)
3.97
ALogP
3
HBA
3
HBD
78.4
PSA (Ų)
0.14
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20F4N2O3
MW 424.39
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.63

Activity Summary

IC50 1 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL4001
 IC50 7.52 7.52 30.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 30.0 nM 7.52 HDAC Inhbition Assay: Assay was done in 96-well black microplate and total volum... -

Data from ChEMBL 36 via Core Engine