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Compound Detail

CHEMBL4441391

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CN(C)c1cccc2c(S(=O)(=O)N/N=C(\c3ccccc3)c3ccc(O)cc3)cccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4441391
Phase Preclinical
Structure Type MOL
InChI Key DSULXLHKQMCWGV-OCEACIFDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
4.34
ALogP
5
HBA
2
HBD
82.0
PSA (Ų)
0.34
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 C25H23N3O3S
MW 445.54
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.80

Activity Summary

IC50 1 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bacterial urease
CHEMBL2364683
 IC50 5.24 5.24 5700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bacterial urease IC50 = 5700.0 nM 5.24 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