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Compound Detail

CHEMBL1224885

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COc1cc(C2Oc3c(OC)cc(/C=C/C=O)cc3C2COC(=O)c2ccc(O)cc2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1224885
Phase Preclinical
Structure Type MOL
InChI Key JRDSHOZYAFZUGI-ONEGZZNKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

476.5
MW (Da)
4.40
ALogP
8
HBA
2
HBD
111.5
PSA (Ų)
0.28
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C27H24O8
MW 476.48
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness 1.46

Activity Summary

IC50 2 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.72 4.72 19100.0 1
RAW264.7
CHEMBL612557
 IC50 4.16 4.16 69000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 19100.0 nM 4.72 Antioxidant activity assessed as hydroxyl radical scavenging activity by chemilu... 20825224
RAW264.7 IC50 = 69000.0 nM 4.16 Antiinflammatory activity against LPS-stimulated mouse RAW264.7 cells assessed a... 20825224

Literature References

PubMed DOI Target Context # Activities
20825224 10.1021/np100181c RAW264.7 3
20825224 10.1021/np100181c NON-PROTEIN TARGET 2
20825224 10.1021/np100181c Radical scavenging activity 1

Data from ChEMBL 36 via Core Engine