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Compound Detail

CHEMBL4860233

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O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(-c2ccc(F)cc2F)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4860233
Phase Preclinical
Structure Type MOL
InChI Key WIOBQZWCCUKODM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

404.8
MW (Da)
5.15
ALogP
4
HBA
2
HBD
92.5
PSA (Ų)
0.46
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H11ClF2N2O4
MW 404.76
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.65

Activity Summary

IC50 1 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.39 5.39 4100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4100.0 nM 5.39 Inhibition of NS-1in Zika virus 33689873

Literature References

PubMed DOI Target Context # Activities
33689873 10.1016/j.bmcl.2021.127906 Unchecked 2
33689873 10.1016/j.bmcl.2021.127906 ADMET 2
33689873 10.1016/j.bmcl.2021.127906 No relevant target 1

Data from ChEMBL 36 via Core Engine