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Compound Detail

CHEMBL4878636

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CC(NNC(=O)c1ccc(C(F)(F)F)cc1)C12CC3CC(CC(C3)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4878636
Phase Preclinical
Structure Type MOL
InChI Key VVBVERYXPHOGOU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
4.54
ALogP
2
HBA
2
HBD
41.1
PSA (Ų)
0.77
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 C20H25F3N2O
MW 366.43
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -1.03

Activity Summary

IC50 1 meas. best 6.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Envelope phospholipase OPG057
CHEMBL4296170
 IC50 6.29 6.29 515.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Envelope phospholipase OPG057 IC50 = 515.0 nM 6.29 Inhibition of p37 in Vaccinia virus Copenhagen infected in African green monkey ... 33965861

Literature References

PubMed DOI Target Context # Activities
33965861 10.1016/j.ejmech.2021.113485 Vero 1
33965861 10.1016/j.ejmech.2021.113485 Envelope phospholipase OPG057 1
33965861 10.1016/j.ejmech.2021.113485 ADMET 1

Data from ChEMBL 36 via Core Engine