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Compound Detail

CHEMBL381962

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O=C(c1ccccc1)N1N=C(c2ccc(Br)s2)CC1c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL381962
Phase Preclinical
Structure Type MOL
InChI Key MKUZSJJSXPJCDY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

445.8
MW (Da)
6.16
ALogP
3
HBA
0
HBD
32.7
PSA (Ų)
0.48
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 C20H14BrClN2OS
MW 445.77
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.66

Activity Summary

EC50 1 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
West Nile virus
CHEMBL613730
 EC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
West Nile virus EC50 = 17000.0 nM 4.77 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