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Compound Detail

CHEMBL99661

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CNCC(=O)[C@@H](Cc1ccccc1)NC(=O)CCCCCCC(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL99661
Phase Preclinical
Structure Type MOL
InChI Key FATABLVXWFWXHK-MRXNPFEDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

363.5
MW (Da)
1.35
ALogP
5
HBA
4
HBD
107.5
PSA (Ų)
0.24
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H29N3O4
MW 363.46
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.11

Activity Summary

IC50 1 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase
CHEMBL2093865
 IC50 8.85 8.85 1.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase IC50 = 1.4 nM 8.85 Concentration required to inhibit Histone Deacetylase (HDAC) from K562 erythrole... 12270175

Literature References

PubMed DOI Target Context # Activities
12270175 10.1016/s0960-894x(02)00622-4 Histone deacetylase 1

Data from ChEMBL 36 via Core Engine