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Compound Detail

CHEMBL483016

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COc1c(C(C)C)cc2c(c1O)[C@@]1(CO)CCCC(C)(C)[C@@H]1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL483016
Phase Preclinical
Structure Type MOL
InChI Key ZULNZVBUWODPIZ-HRAATJIYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

332.5
MW (Da)
4.53
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H32O3
MW 332.48
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 2.39

Activity Summary

IC50 1 meas. best 4.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Radical scavenging activity
CHEMBL613712
 IC50 4.08 4.08 83400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Radical scavenging activity IC50 = 83400.0 nM 4.08 Antioxidant activity assessed as DPPH free radical scavenging activity after 30 ... 12350144

Literature References

PubMed DOI Target Context # Activities
12350144 10.1021/np020189n Radical scavenging activity 1

Data from ChEMBL 36 via Core Engine