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Compound Detail

CHEMBL4876273

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O=C(Nc1ccc(C(F)(F)F)cc1Cl)c1cc(Br)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4876273
Phase Preclinical
Structure Type MOL
InChI Key GLNBBKUSHKXTHO-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

394.6
MW (Da)
5.08
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.75
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H8BrClF3NO2
MW 394.57
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.72

Activity Summary

IC50 2 meas. best 5.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.84 5.72 1450.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1450.0 nM 5.84 Inhibition of envelope protein in Zika virus 33689873
Unchecked IC50 = 2500.0 nM 5.6 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