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Compound Detail

CHEMBL5170974

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Cc1nc2cc(Cl)c(Cl)cc2n1Cc1nnc(S)n1-c1ccc([N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5170974
Phase Preclinical
Structure Type MOL
InChI Key SFLXOWMUMKZBLK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

435.3
MW (Da)
4.48
ALogP
8
HBA
1
HBD
91.7
PSA (Ų)
0.29
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12Cl2N6O2S
MW 435.30
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -2.30

Activity Summary

IC50 1 meas. best 7.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Urease
CHEMBL4161
 IC50 7.53 7.53 29.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Urease IC50 = 29.4 nM 7.53 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