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Compound Detail

CHEMBL202949

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CC(C)(C)C1=NN(C(=O)c2ccccc2)C(c2ccc(Cl)cc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL202949
Phase Preclinical
Structure Type MOL
InChI Key KIIGWQOSLMNQHN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

340.9
MW (Da)
5.33
ALogP
2
HBA
0
HBD
32.7
PSA (Ų)
0.73
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21ClN2O
MW 340.85
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.08

Activity Summary

EC50 1 meas. best 4.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
West Nile virus
CHEMBL613730
 EC50 4.24 4.24 57000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
West Nile virus EC50 = 57000.0 nM 4.24 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 1
16539402 10.1021/jm051229y BHK-21 1
16539402 10.1021/jm051229y ADMET 1

Data from ChEMBL 36 via Core Engine