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Compound Detail

CHEMBL3289787

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CC(=O)Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3289787
Phase Preclinical
Structure Type MOL
InChI Key RWRSHBQDDHCLAY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

312.3
MW (Da)
1.71
ALogP
6
HBA
3
HBD
111.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H12O6
MW 312.28
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 1.30

Activity Summary

IC50 1 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Accessory gene regulator protein A
CHEMBL1681616
 IC50 4.7 4.7 19800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Accessory gene regulator protein A IC50 = 19800.0 nM 4.7 Inhibition of AGR quorum sensing system in methicillin-resistant Staphylococcus ... 24911880

Literature References

PubMed DOI Target Context # Activities
24911880 10.1021/np5000704 Accessory gene regulator protein A 1

Data from ChEMBL 36 via Core Engine