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Compound Detail

CHEMBL1549559

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Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1549559
Phase Preclinical
Structure Type MOL
InChI Key TYHXOVYFQAXETR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
2.39
ALogP
6
HBA
2
HBD
118.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16N4O4S2
MW 404.47
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.46

Activity Summary

IC50 1 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Urease
CHEMBL4161
 IC50 8.66 8.66 2.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Urease IC50 = 2.2 nM 8.66 Inhibition of jack bean urease assessed as reduction in ammonia production using... 30738655

Literature References

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

Data from ChEMBL 36 via Core Engine