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Compound Detail

CHEMBL4646217

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CCC(=O)N(C)CCN(C)c1ccc(C#N)c(CN2CCN(c3ccc(Cl)cc3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4646217
Phase Preclinical
Structure Type MOL
InChI Key JMDKWSGETHKKFA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

454.0
MW (Da)
3.84
ALogP
5
HBA
0
HBD
53.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32ClN5O
MW 454.02
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.94

Activity Summary

EC50 1 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 5.14 5.14 7293.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 7293.0 nM 5.14 Antiviral activity against HCV J6/JFH/JC1 infected in human Huh7.5 cells incubat... 32378892

Literature References

PubMed DOI Target Context # Activities
32378892 10.1021/acs.jmedchem.0c00232 Unchecked 2
32378892 10.1021/acs.jmedchem.0c00232 Hepatitis C virus 1

Data from ChEMBL 36 via Core Engine