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Compound Detail

CHEMBL4535499

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CC(C)=CCc1c(O)cc(C)cc1Oc1cc(C)c(C(=O)O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4535499
Phase Preclinical
Structure Type MOL
InChI Key JNDPCNXYWRBUHN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
4.71
ALogP
4
HBA
3
HBD
87.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H22O5
MW 342.39
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 1.16

Activity Summary

IC50 1 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.34 5.34 4600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4600.0 nM 5.34 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