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Compound Detail

CHEMBL4555860

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Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NN=C(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4555860
Phase Preclinical
Structure Type MOL
InChI Key BQPQPVNXMZFXQE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

395.4
MW (Da)
3.63
ALogP
5
HBA
1
HBD
101.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17N3O4S
MW 395.44
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.37

Activity Summary

IC50 1 meas. best 4.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bacterial urease
CHEMBL2364683
 IC50 4.16 4.16 68990.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bacterial urease IC50 = 68990.0 nM 4.16 Inhibition of bacterial urease using urea as substrate preincubated for 15 mins ... 30738655

Literature References

PubMed DOI Target Context # Activities
30738655 10.1016/j.bmc.2019.01.043 Bacterial urease 1

Data from ChEMBL 36 via Core Engine