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Compound Detail

CHEMBL3183844

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COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2/N=C2\CN(C)CCN2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3183844
Phase Preclinical
Structure Type MOL
InChI Key UEPCKCAOFFAEMS-ZBJSNUHESA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

397.4
MW (Da)
2.76
ALogP
6
HBA
1
HBD
100.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N5O4
MW 397.44
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.49

Activity Summary

EC50 4 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Venezuelan equine encephalitis virus
CHEMBL613726
 EC50 7.7 7.2925 20.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Venezuelan equine encephalitis virus EC50 = 20.0 nM 7.7 Antiviral activity against Venezuelan equine encephalitis virus V3526 infected i... 25244572
Venezuelan equine encephalitis virus EC50 = 40.0 nM 7.4 Antiviral activity against Venezuelan equine encephalitis virus TC83 infected in... 25244572
Venezuelan equine encephalitis virus EC50 = 50.0 nM 7.3 Antiviral activity against Venezuelan equine encephalitis virus TrD infected in ... 25244572
Venezuelan equine encephalitis virus EC50 = 170.0 nM 6.77 Antiviral activity against Venezuelan equine encephalitis virus TC83 infected in... 25244572

Literature References

PubMed DOI Target Context # Activities
25244572 10.1021/jm501203v Venezuelan equine encephalitis virus 10
25244572 10.1021/jm501203v ADMET 1
25244572 10.1021/jm501203v Unchecked 1
25244572 10.1021/jm501203v No relevant target 1

Data from ChEMBL 36 via Core Engine