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Compound Detail

CHEMBL1966044

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CCOC(=O)C1=C(Nc2ccc(Br)cc2)OCC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1966044
Phase Preclinical
Structure Type MOL
InChI Key GUZAEXKIKUZYTO-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

326.1
MW (Da)
2.24
ALogP
5
HBA
1
HBD
64.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H12BrNO4
MW 326.15
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.48

Activity Summary

IC50 3 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Japanese encephalitis virus
CHEMBL613729
 IC50 6.4 5.7367 400.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Japanese encephalitis virus IC50 = 400.0 nM 6.4 Antiviral activity against Japanese encephalitis virus infected in human TE671 c... 31648857
Japanese encephalitis virus IC50 = 2000.0 nM 5.7 Antiviral activity against Japanese encephalitis virus infected in human TE671 c... 31648857
Japanese encephalitis virus IC50 = 7800.0 nM 5.11 Antiviral activity against Japanese encephalitis virus infected in human TE671 c... 31648857

Literature References

PubMed DOI Target Context # Activities
31648857 10.1016/j.bmcl.2019.126742 Japanese encephalitis virus 9
31648857 10.1016/j.bmcl.2019.126742 ADMET 1
31648857 10.1016/j.bmcl.2019.126742 TE-671 1

Data from ChEMBL 36 via Core Engine