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Compound Detail

CHEMBL5816687

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CC(C)(O)CN1CC(=Cc2ccc(C(=O)Nc3ccccc3N)cc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5816687
Phase Preclinical
Structure Type MOL
InChI Key OUHMGGDMTARFLH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
2.99
ALogP
4
HBA
3
HBD
78.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N3O2
MW 351.45
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.65

Activity Summary

IC50 1 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 2
CHEMBL1937
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 2 IC50 = 3000.0 nM 5.52 HDAC Enzyme Inhibition: The HDAC activity inhibition assay was performed as foll... -

Data from ChEMBL 36 via Core Engine