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Compound Detail

CHEMBL4564181

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CC(C)=CC1c2c(O)cc(C)cc2Oc2cc(C)cc(O)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4564181
Phase Preclinical
Structure Type MOL
InChI Key BZHOALIDGRKTQD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

296.4
MW (Da)
4.92
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H20O3
MW 296.37
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.71

Activity Summary

IC50 1 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.2 5.2 6300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 6300.0 nM 5.2 Inhibition of Staphylococcus aureus USA300 LAC quorum sensing system Agr assesse... 30730742

Literature References

PubMed DOI Target Context # Activities
30730742 10.1021/acs.jnatprod.8b00925 Unchecked 1

Data from ChEMBL 36 via Core Engine