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Compound Detail

CHEMBL4762951

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CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC(=O)C13CC4CC(CC(C4)C1)C3)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4762951
Phase Preclinical
Structure Type MOL
InChI Key KJWQACXNDVRKCA-RTMLGLBBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

315.5
MW (Da)
4.53
ALogP
1
HBA
1
HBD
29.1
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H33NO
MW 315.50
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 0.21

Activity Summary

IC50 1 meas. best 4.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vaccinia virus
CHEMBL613493
 IC50 4.97 4.97 10600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vaccinia virus IC50 = 10600.0 nM 4.97 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