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Compound Detail

CHEMBL4876059

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CCc1cccc2c1N(C)Cc1cc(OC(C)=O)c(OC(C)=O)cc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4876059
Phase Preclinical
Structure Type MOL
InChI Key UPIGADVGBZTWQV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
3.72
ALogP
5
HBA
0
HBD
55.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21NO4
MW 339.39
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.42

Activity Summary

EC50 1 meas. best 5.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Porcine epidemic diarrhea virus
CHEMBL4888462
 EC50 5.49 5.49 3260.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.61 hr Chlorocebus aethiops

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Porcine epidemic diarrhea virus EC50 = 3260.0 nM 5.49 Antiviral activity against PEDV 85-7 infected in Marc145 cells assessed as inhib... 33760626

Literature References

PubMed DOI Target Context # Activities
33760626 10.1021/acs.jnatprod.0c01252 Porcine epidemic diarrhea virus 4
33760626 10.1021/acs.jnatprod.0c01252 Unchecked 2
33760626 10.1021/acs.jnatprod.0c01252 ADMET 1

Data from ChEMBL 36 via Core Engine