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Compound Detail

CHEMBL3647941

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CSc1ccc(/C=C(/C(=O)NCCCCCCC(=O)NO)c2ccc(F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3647941
Phase Preclinical
Structure Type MOL
InChI Key UWOLQCFZNNRZKN-LTGZKZEYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

430.6
MW (Da)
4.66
ALogP
4
HBA
3
HBD
78.4
PSA (Ų)
0.12
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27FN2O3S
MW 430.55
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.80

Activity Summary

IC50 1 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL4001
 IC50 7.22 7.22 60.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 60.0 nM 7.22 HDAC Inhbition Assay: Assay was done in 96-well black microplate and total volum... -

Data from ChEMBL 36 via Core Engine