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Compound Detail

CHEMBL4640639

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Oc1ccc(Cl)cc1C(c1c[nH]c2cc(Br)ccc12)c1c[nH]c2ccc(Br)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4640639
Phase Preclinical
Structure Type MOL
InChI Key PTLLEQKCOKCHTF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

530.6
MW (Da)
7.71
ALogP
1
HBA
3
HBD
51.8
PSA (Ų)
0.22
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 C23H15Br2ClN2O
MW 530.65
Aromatic Rings 5
Heavy Atoms 29
NP-Likeness -0.19

Activity Summary

IC50 1 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-glucuronidase
CHEMBL2728
 IC50 5.51 5.51 3100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-glucuronidase IC50 = 3100.0 nM 5.51 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