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Compound Detail

CHEMBL243623

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COc1cc(/C=C/C(=O)c2ccc(OC)c(F)c2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL243623
Phase Preclinical
Structure Type MOL
InChI Key YYAIFDXWRNNHAW-ZZXKWVIFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

302.3
MW (Da)
3.44
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15FO4
MW 302.30
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.20

Activity Summary

IC50 1 meas. best 4.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
No relevant target
CHEMBL2362975
 IC50 4.28 4.28 52500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
No relevant target IC50 = 52500.0 nM 4.28 DPPH radical scavenging activity 17448664

Literature References

PubMed DOI Target Context # Activities
18517185 10.1021/jm800221g No relevant target 4
18517185 10.1021/jm800221g BV-2 2
17448664 10.1016/j.bmc.2007.03.077 No relevant target 1
17448664 10.1016/j.bmc.2007.03.077 Unchecked 1
18517185 10.1021/jm800221g NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine