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Compound Detail

CHEMBL3910709

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C1=Cc2ccc3cc(/C=N/c4nc(-c5ccccc5)cs4)cc4c3c2C(=CC4)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3910709
Phase Preclinical
Structure Type MOL
InChI Key AUAAIEKOZNLXMM-JFLMPSFJSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
7.07
ALogP
3
HBA
0
HBD
25.2
PSA (Ų)
0.34
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H18N2S
MW 390.51
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.21

Activity Summary

IC50 1 meas. best 5.55
Ki 1 meas. best 5.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Urease
CHEMBL4161
 IC50 5.55 5.55 2800.0 1
Urease
CHEMBL4161
 Ki 5.42 5.42 3820.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Urease IC50 = 2800.0 nM 5.55 Inhibition Assay: Reaction mixtures consisting of 25 μL (1 unit/well) of Jack be... -
Urease Ki = 3820.0 nM 5.42 Inhibition Assay: Reaction mixtures consisting of 25 μL (1 unit/well) of Jack be... -

Data from ChEMBL 36 via Core Engine