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Compound Detail

CHEMBL3647936

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COc1ccc(/C(=C\c2ccc(SC)cc2)C(=O)NCc2ccc(C(=O)NO)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3647936
Phase Preclinical
Structure Type MOL
InChI Key GONUDRZNKYWMTF-HZHRSRAPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
4.39
ALogP
5
HBA
3
HBD
87.7
PSA (Ų)
0.16
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24N2O4S
MW 448.54
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.84

Activity Summary

IC50 1 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL4001
 IC50 7.16 7.16 70.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 70.0 nM 7.16 HDAC Inhbition Assay: Assay was done in 96-well black microplate and total volum... -

Data from ChEMBL 36 via Core Engine