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Compound Detail

CHEMBL198556

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C[C@@H](c1ccccc1)N1C(=O)c2ccc(/C=C/C(=O)NO)cc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL198556
Phase Preclinical
Structure Type MOL
InChI Key HEOAVNLESJYXTK-OANVXVOSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
2.56
ALogP
4
HBA
2
HBD
86.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16N2O4
MW 336.35
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.35

Activity Summary

EC50 1 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase
CHEMBL2093865
 EC50 6.6 6.6 250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase EC50 = 250.0 nM 6.6 Effective concentration for inhibition of histone deacetylase 16137884

Literature References

PubMed DOI Target Context # Activities
16137884 10.1016/j.bmcl.2005.07.048 Histone deacetylase 1

Data from ChEMBL 36 via Core Engine