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Compound Detail

CHEMBL5198588

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Oc1ccc(C2Oc3cc(O)cc(O)c3/C(=N/C(=S)Nc3ccccc3)C2O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5198588
Phase Preclinical
Structure Type MOL
InChI Key ZQUTYBLKNCJVOP-CLCOLTQESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

438.5
MW (Da)
3.19
ALogP
7
HBA
6
HBD
134.8
PSA (Ų)
0.34
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18N2O6S
MW 438.46
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 0.66

Activity Summary

IC50 1 meas. best 5.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Urease
CHEMBL4161
 IC50 5.13 5.13 7370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Urease IC50 = 7370.0 nM 5.13 Inhibition of jack bean urease assessed as reduction on ammonia production using... 35305460

Literature References

PubMed DOI Target Context # Activities
35305460 10.1016/j.ejmech.2022.114273 Urease 1

Data from ChEMBL 36 via Core Engine