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Compound Detail

CHEMBL3692668

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CCN(CC)C[C@H](NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3692668
Phase Preclinical
Structure Type MOL
InChI Key XWILVJLRPDEIMI-HNNXBMFYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

398.4
MW (Da)
3.85
ALogP
5
HBA
1
HBD
71.3
PSA (Ų)
0.73
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 C19H25F3N4O2
MW 398.43
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.52

Activity Summary

IC50 1 meas. best 8.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 4
CHEMBL3524
 IC50 8.01 8.01 9.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 4 IC50 = 9.8 nM 8.01 Inhibition Assay: Human recombinant HDAC4 was expressed in full length form (aa ... -

Data from ChEMBL 36 via Core Engine