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Compound Detail

CHEMBL4745723

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CC1=CC[C@H](CCNC(=O)C2C3CC4CC(C3)CC2C4)C1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4745723
Phase Preclinical
Structure Type MOL
InChI Key DCZADWVMBLTWGC-OIAUPDTQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

315.5
MW (Da)
4.56
ALogP
1
HBA
1
HBD
29.1
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
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 0.44

Activity Summary

IC50 1 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vaccinia virus
CHEMBL613493
 IC50 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vaccinia virus IC50 = 2600.0 nM 5.58 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