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Compound Detail

CHEMBL456062

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CC(C)=CCc1cc([C@@H]2CCc3ccc(O)cc3O2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL456062
Phase Preclinical
Structure Type MOL
InChI Key HORNIGLAKNPZGF-IBGZPJMESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
4.67
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.81
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 C20H22O3
MW 310.39
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 1.93

Activity Summary

IC50 1 meas. best 4.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 4.55 4.55 28400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 28400.0 nM 4.55 Antiinflammatory activity against mouse RAW264.7 cells assessed as reduction of ... 37683361

Literature References

PubMed DOI Target Context # Activities
11678652 10.1021/np010288l Aromatase 1
37683361 10.1016/j.ejmech.2023.115791 RAW264.7 1

Data from ChEMBL 36 via Core Engine