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Compound Detail

CHEMBL4873744

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

Basic Information

ChEMBL ID CHEMBL4873744
Phase Preclinical
Structure Type MOL
InChI Key RELTVFDEJGAZPK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

427.8
MW (Da)
6.26
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.48
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H11ClF5NO2
MW 427.76
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.53

Activity Summary

IC50 1 meas. best 4.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.98 4.98 10500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 10500.0 nM 4.98 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