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Compound Detail

CHEMBL206716

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COc1ccc(C2CC(c3cccs3)=NN2C(=O)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL206716
Phase Preclinical
Structure Type MOL
InChI Key RDGFXCNKHCLJGX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
4.75
ALogP
4
HBA
0
HBD
41.9
PSA (Ų)
0.67
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 C21H18N2O2S
MW 362.45
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.50

Activity Summary

EC50 1 meas. best 4.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
West Nile virus
CHEMBL613730
 EC50 4.2 4.2 63000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
West Nile virus EC50 = 63000.0 nM 4.2 Inhibition of West Nile viral Rluc-Neo-Rep in BHK21 cell line 16539402

Literature References

PubMed DOI Target Context # Activities
16539402 10.1021/jm051229y West Nile virus 2
16539402 10.1021/jm051229y BHK-21 2
16539402 10.1021/jm051229y ADMET 2
16539402 10.1021/jm051229y Vero 2

Data from ChEMBL 36 via Core Engine