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Compound Detail

CHEMBL4649082

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O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1cc(O)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4649082
Phase Preclinical
Structure Type MOL
InChI Key FNJCYDTYVPTGFT-GORDUTHDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

309.1
MW (Da)
4.30
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H10Cl2O3
MW 309.15
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.11

Activity Summary

IC50 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-glucuronidase
CHEMBL2728
 IC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-glucuronidase IC50 = 1300.0 nM 5.89 Inhibition of beta-glucuronidase (unknown origin) 31835168

Literature References

PubMed DOI Target Context # Activities
31835168 10.1016/j.ejmech.2019.111921 Beta-glucuronidase 1

Data from ChEMBL 36 via Core Engine