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Compound Detail

CHEMBL4635098

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COc1ccccc1-c1nnc(-c2ccc(C(=O)NNS(=O)(=O)c3ccc(Br)cc3)cc2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4635098
Phase Preclinical
Structure Type MOL
InChI Key JBZLFKQRQYABSF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

529.4
MW (Da)
3.80
ALogP
7
HBA
2
HBD
123.4
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17BrN4O5S
MW 529.37
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.53

Activity Summary

IC50 1 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-glucuronidase
CHEMBL2728
 IC50 4.6 4.6 25060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-glucuronidase IC50 = 25060.0 nM 4.6 Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glu... 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