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Compound Detail

CHEMBL485653

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O=C(NN1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL485653
Phase Preclinical
Structure Type MOL
InChI Key CSKDFZIMJXRJGH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

376.3
MW (Da)
2.40
ALogP
3
HBA
1
HBD
66.5
PSA (Ų)
0.64
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 C19H15F3N2O3
MW 376.33
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.70

Activity Summary

IC50 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vaccinia virus
CHEMBL613493
 IC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vaccinia virus IC50 = 10.0 nM 8.0 Antiviral activity against Vaccinia virus Copenhagen infected in African green m... 33479623

Literature References

PubMed DOI Target Context # Activities
33479623 10.1039/d0md00108b Vaccinia virus 1
33479623 10.1039/d0md00108b Vero 1
33479623 10.1039/d0md00108b Unchecked 1

Data from ChEMBL 36 via Core Engine