Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4752180

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)=CCC[C@H](C)CCNC(=O)C12CC3CC(CC(C3)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4752180
Phase Preclinical
Structure Type MOL
InChI Key RTTRBEXIHAKIQE-PDRSHUBSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

317.5
MW (Da)
5.09
ALogP
1
HBA
1
HBD
29.1
PSA (Ų)
0.65
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H35NO
MW 317.52
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 0.43

Activity Summary

IC50 1 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vaccinia virus
CHEMBL613493
 IC50 5.44 5.44 3600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vaccinia virus IC50 = 3600.0 nM 5.44 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