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Compound Detail

CHEMBL3949937

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CC(C)c1ccc(/C=N/c2nc(-c3ccccc3)cs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3949937
Phase Preclinical
Structure Type MOL
InChI Key KVKWHMOAONXZTB-UDWIEESQSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

306.4
MW (Da)
5.68
ALogP
3
HBA
0
HBD
25.2
PSA (Ų)
0.57
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N2S
MW 306.43
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.45

Activity Summary

IC50 1 meas. best 4.84
Ki 1 meas. best 4.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Urease
CHEMBL4161
 Ki 4.91 4.91 12390.0 1
Urease
CHEMBL4161
 IC50 4.84 4.84 14500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Urease Ki = 12390.0 nM 4.91 Inhibition Assay: Reaction mixtures consisting of 25 μL (1 unit/well) of Jack be... -
Urease IC50 = 14500.0 nM 4.84 Inhibition Assay: Reaction mixtures consisting of 25 μL (1 unit/well) of Jack be... -

Data from ChEMBL 36 via Core Engine