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Compound Detail

CHEMBL4846643

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CC(C)c1cnc(NC(=O)c2cc(Cl)ccc2O)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4846643
Phase Preclinical
Structure Type MOL
InChI Key GGVJRZHRVAPFAX-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

296.8
MW (Da)
3.88
ALogP
4
HBA
2
HBD
62.2
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H13ClN2O2S
MW 296.78
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.61

Activity Summary

IC50 2 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.35 4.865 4490.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4490.0 nM 5.35 Inhibition of envelope protein in Zika virus 33689873
Unchecked IC50 = 41710.0 nM 4.38 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