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Compound Detail

CHEMBL4764761

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CC(C)CCCC(C)CCNC(=O)C1C2CC3CC(C2)CC1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4764761
Phase Preclinical
Structure Type MOL
InChI Key CMQVYFVCOKAHBS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

319.5
MW (Da)
5.03
ALogP
1
HBA
1
HBD
29.1
PSA (Ų)
0.67
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H37NO
MW 319.53
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 0.12

Activity Summary

IC50 1 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vaccinia virus
CHEMBL613493
 IC50 5.55 5.55 2800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vaccinia virus IC50 = 2800.0 nM 5.55 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