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Compound Detail

CHEMBL4632864

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Oc1cccc(C(c2c[nH]c3cc(Br)ccc23)c2c[nH]c3ccc(Br)cc23)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4632864
Phase Preclinical
Structure Type MOL
InChI Key RIGDRIASTPPBQR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

512.2
MW (Da)
6.77
ALogP
2
HBA
4
HBD
72.0
PSA (Ų)
0.20
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H16Br2N2O2
MW 512.20
Aromatic Rings 5
Heavy Atoms 29
NP-Likeness 0.15

Activity Summary

IC50 1 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-glucuronidase
CHEMBL2728
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-glucuronidase IC50 = 1200.0 nM 5.92 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