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Compound Detail

CHEMBL5199980

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CCCCCCCCCCCCCC(=O)NC(=S)Nc1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5199980
Phase Preclinical
Structure Type MOL
InChI Key HTWYZAYGZXELNS-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

397.0
MW (Da)
6.85
ALogP
2
HBA
2
HBD
41.1
PSA (Ų)
0.28
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H33ClN2OS
MW 397.03
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -1.36

Activity Summary

IC50 1 meas. best 7.41
Ki 1 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Urease
CHEMBL4161
 Ki 7.68 7.68 21.0 1
Urease
CHEMBL4161
 IC50 7.41 7.41 39.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Urease Ki = 21.0 nM 7.68 Non-competitive inhibition of jack bean urease assessed as dissociation constant... 35305460
Urease IC50 = 39.1 nM 7.41 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 2

Data from ChEMBL 36 via Core Engine