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Compound Detail

CHEMBL4640688

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Cc1cc(C)c2[nH]c(=O)c(CN(CCO)C(=O)Nc3ccccc3Br)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4640688
Phase Preclinical
Structure Type MOL
InChI Key XBKWJIUFMIORKP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

444.3
MW (Da)
3.93
ALogP
3
HBA
3
HBD
85.4
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22BrN3O3
MW 444.33
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.73

Activity Summary

IC50 1 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-glucuronidase
CHEMBL2728
 IC50 6.46 6.46 347.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-glucuronidase IC50 = 347.0 nM 6.46 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