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Compound Detail

CHEMBL4587997

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COc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)c2ccc(O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4587997
Phase Preclinical
Structure Type MOL
InChI Key BDBGHPMFNSTXPR-QZQOTICOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

382.4
MW (Da)
3.13
ALogP
5
HBA
2
HBD
88.0
PSA (Ų)
0.51
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 C20H18N2O4S
MW 382.44
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.66

Activity Summary

IC50 1 meas. best 4.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bacterial urease
CHEMBL2364683
 IC50 4.84 4.84 14510.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bacterial urease IC50 = 14510.0 nM 4.84 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