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Compound Detail

CHEMBL3895168

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CCOc1ccc(/C=N/c2nc(-c3ccccc3)cs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3895168
Phase Preclinical
Structure Type MOL
InChI Key MQACSOCHTASHGF-XDHOZWIPSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
4.96
ALogP
4
HBA
0
HBD
34.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16N2OS
MW 308.41
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.66

Activity Summary

IC50 1 meas. best 4.95
Ki 1 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Urease
CHEMBL4161
 Ki 5.04 5.04 9230.0 1
Urease
CHEMBL4161
 IC50 4.95 4.95 11160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Urease Ki = 9230.0 nM 5.04 Inhibition Assay: Reaction mixtures consisting of 25 μL (1 unit/well) of Jack be... -
Urease IC50 = 11160.0 nM 4.95 Inhibition Assay: Reaction mixtures consisting of 25 μL (1 unit/well) of Jack be... -

Data from ChEMBL 36 via Core Engine