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Compound Detail

CHEMBL375755

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O=C(NN1C(=O)[C@@H]2C3C=CC(C4CC43)[C@@H]2C1=O)c1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL375755
Phase Preclinical
Structure Type MOL
InChI Key KVTCHDSYFPESLK-ADPPZMDZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

342.8
MW (Da)
2.04
ALogP
3
HBA
1
HBD
66.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15ClN2O3
MW 342.78
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.78

Activity Summary

EC50 2 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vaccinia virus
CHEMBL613493
 EC50 7.4 7.4 40.0 1
Cowpox virus
CHEMBL612672
 EC50 6.22 6.22 600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vaccinia virus EC50 = 40.0 nM 7.4 Antiviral activity against vaccinia virus IHD-J in BSC40 cells by CPE assay 17335190
Cowpox virus EC50 = 600.0 nM 6.22 Antiviral activity against cowpox virus by CPE assay 17335190

Literature References

PubMed DOI Target Context # Activities
17335190 10.1021/jm061484y Cowpox virus 2
17335190 10.1021/jm061484y Vaccinia virus 1
17335190 10.1021/jm061484y ADMET 1

Data from ChEMBL 36 via Core Engine