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Compound Detail

CHEMBL4572204

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O=S(=O)(N/N=C(\c1ccccc1)c1ccc(O)cc1)c1cc(Cl)c(Cl)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4572204
Phase Preclinical
Structure Type MOL
InChI Key KGVYFBDJZTZLSL-FCDQGJHFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

455.8
MW (Da)
5.08
ALogP
4
HBA
2
HBD
78.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H13Cl3N2O3S
MW 455.75
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.88

Activity Summary

IC50 1 meas. best 4.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bacterial urease
CHEMBL2364683
 IC50 4.24 4.24 57880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bacterial urease IC50 = 57880.0 nM 4.24 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