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Compound Detail

CHEMBL319911

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COc1cccc(O)c1C(=O)/C=C/c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL319911
Phase Preclinical
Structure Type MOL
InChI Key ZGXVPIGRFJUIEA-ZHACJKMWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

254.3
MW (Da)
3.30
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H14O3
MW 254.29
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.44

Activity Summary

IC50 2 meas. best 5.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.02 5.02 9600.0 1
MCF7
CHEMBL387
 IC50 4.74 4.74 18300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 9600.0 nM 5.02 Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells 32208222
MCF7 IC50 = 18300.0 nM 4.74 The compound was tested for antiproliferative activity against MCF-7 human breas... 11720850

Literature References

PubMed DOI Target Context # Activities
27210436 10.1016/j.bmcl.2016.05.013 Candida albicans 3
11720850 10.1016/s0960-894x(01)00617-5 MCF7 1
32208222 10.1016/j.ejmech.2020.112216 RAW264.7 1

Data from ChEMBL 36 via Core Engine