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Compound Detail

CHEMBL491556

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CC(/C=C/C(=O)NO)=C\C1(C)Oc2ccccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL491556
Phase Preclinical
Structure Type MOL
InChI Key HHWCDKMMZDIYCE-XBLVEGMJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

273.3
MW (Da)
2.03
ALogP
4
HBA
2
HBD
75.6
PSA (Ų)
0.38
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15NO4
MW 273.29
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 1.09

Activity Summary

IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H661
CHEMBL1075544
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H661 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human NCI-H661 cells after 48 hrs by XTT assa... 19385600

Literature References

PubMed DOI Target Context # Activities
19385600 10.1021/jm9002439 NCI-H661 3
19385600 10.1021/jm9002439 Histone deacetylase 2

Data from ChEMBL 36 via Core Engine