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Compound Detail

CHEMBL4850839

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CC(=O)c1ccc(O)c(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4850839
Phase Preclinical
Structure Type MOL
InChI Key ZKEXZZGWKBDPFE-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

334.7
MW (Da)
3.41
ALogP
5
HBA
2
HBD
109.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H11ClN2O5
MW 334.72
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.45

Activity Summary

IC50 2 meas. best 4.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.95 4.91 11140.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 11140.0 nM 4.95 Inhibition of envelope protein in Zika virus 33689873
Unchecked IC50 = 13370.0 nM 4.87 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