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Compound Detail

CHEMBL5269665

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O=C(NNC(=O)C1C2C=CC(C3CC23)C1C(=O)O)c1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5269665
Phase Preclinical
Structure Type MOL
InChI Key YDHJUPUAMAWEOT-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
2.24
ALogP
3
HBA
3
HBD
95.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17F3N2O4
MW 394.35
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.64

Activity Summary

IC50 3 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ectromelia virus
CHEMBL5291666
 IC50 8.12 8.12 7.6 1
Vaccinia virus
CHEMBL613493
 IC50 8.12 8.12 7.6 1
Cowpox virus
CHEMBL612672
 IC50 7.69 7.69 20.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vaccinia virus IC50 = 7.6 nM 8.12 Antiviral activity against Vaccinia virus Copenhagen infected in Vero cells meas... 36414175
Ectromelia virus IC50 = 7.6 nM 8.12 Antiviral activity against ectromelia virus K-1 infected in Vero cells measured ... 36414175
Cowpox virus IC50 = 20.3 nM 7.69 Antiviral activity against Cowpox virus Grishak infected in Vero cells measured ... 36414175

Literature References

PubMed DOI Target Context # Activities
36414175 10.1016/j.bmcl.2022.129080 ADMET 3
36414175 10.1016/j.bmcl.2022.129080 Vero 1
36414175 10.1016/j.bmcl.2022.129080 Vaccinia virus 1
36414175 10.1016/j.bmcl.2022.129080 Cowpox virus 1
36414175 10.1016/j.bmcl.2022.129080 Ectromelia virus 1
36961984 10.1021/acs.jmedchem.3c00069 Ectromelia virus 1
36961984 10.1021/acs.jmedchem.3c00069 Monkeypox virus 1
36961984 10.1021/acs.jmedchem.3c00069 Vaccinia virus 1

Data from ChEMBL 36 via Core Engine