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Compound Detail

CHEMBL222674

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O=C(NN1C(=O)[C@@H]2C3C=CC(C4CC43)[C@@H]2C1=O)c1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL222674
Phase Preclinical
Structure Type MOL
InChI Key PGAGSPWHPNHQCY-RLOIFVPSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

309.3
MW (Da)
0.78
ALogP
4
HBA
1
HBD
79.4
PSA (Ų)
0.65
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 C17H15N3O3
MW 309.32
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.66

Activity Summary

EC50 1 meas. best 6.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vaccinia virus
CHEMBL613493
 EC50 6.13 6.13 740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vaccinia virus EC50 = 740.0 nM 6.13 Antiviral activity against vaccinia virus IHD-J in BSC40 cells 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