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Compound Detail

CHEMBL3344318

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Cc1ccc2c(c1)-c1c(=O)nc(SCc3ccccc3)[nH][n+]1C(c1ccc(Cl)cc1)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3344318
Phase Preclinical
Structure Type MOL
InChI Key YRPSPYXUDFERHU-UHFFFAOYSA-O
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

448.0
MW (Da)
4.95
ALogP
4
HBA
2
HBD
61.7
PSA (Ų)
0.34
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20ClN4OS+
MW 447.97
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.93

Activity Summary

IC50 1 meas. best 5.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Genome polyprotein
CHEMBL5419
 IC50 5.27 5.27 5410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Genome polyprotein IC50 = 5410.0 nM 5.27 Non-competitive inhibition of West Nile virus NS2B-NS3 protease 25305334

Literature References

PubMed DOI Target Context # Activities
25305334 10.1016/j.ejmech.2014.10.010 Genome polyprotein 1

Data from ChEMBL 36 via Core Engine