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Compound Detail

CHEMBL327292

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CC(C)C[C@@H]1CC(=O)N(CC(=O)NCCCCCC(=O)NO)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL327292
Phase Preclinical
Structure Type MOL
InChI Key SAKCSSDTWQOXQO-GFCCVEGCSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
0.59
ALogP
5
HBA
3
HBD
115.8
PSA (Ų)
0.23
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H27N3O5
MW 341.41
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness -0.24

Activity Summary

IC50 2 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase
CHEMBL2093865
 IC50 5.3 5.3 5000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase IC50 = 5000.0 nM 5.3 Concentration required to inhibit Histone Deacetylase (HDAC) from K562 erythrole... 12270175
Histone deacetylase IC50 = 5000.0 nM 5.3 Inhibitory concentration against human histone deacetylase 14613312

Literature References

PubMed DOI Target Context # Activities
12270175 10.1016/s0960-894x(02)00622-4 Histone deacetylase 1
14613312 10.1021/jm0303094 Histone deacetylase 1

Data from ChEMBL 36 via Core Engine