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Compound Detail

CHEMBL4289536

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COc1cc(/C=C/c2cc(=O)c(O)co2)cc(OC)c1

Basic Information

ChEMBL ID CHEMBL4289536
Phase Preclinical
Structure Type MOL
InChI Key XBVVTUKGYHGPKF-ONEGZZNKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

274.3
MW (Da)
2.53
ALogP
5
HBA
1
HBD
68.9
PSA (Ų)
0.93
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 C15H14O5
MW 274.27
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.76

Activity Summary

IC50 1 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
No relevant target
CHEMBL2362975
IC50 5.75 5.75 1790.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
No relevant target IC50 = 1790.0 nM 5.75 Antioxidant activity assessed as ABTS radical scavenging activity incubated for ... 30360953

Literature References

PubMed DOI Target Context # Activities
30360953 10.1016/j.bmc.2018.08.011 Amyloid-beta precursor protein 2
30360953 10.1016/j.bmc.2018.08.011 No relevant target 1

Data from ChEMBL 36 via Core Engine