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Compound Detail

CHEMBL4639593

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CN(C)CCN(C)c1ccc(C#N)c(CN(C)c2ccc(Cl)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4639593
Phase Preclinical
Structure Type MOL
InChI Key NKGPTBSKUOYKFU-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

356.9
MW (Da)
3.85
ALogP
4
HBA
0
HBD
33.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25ClN4
MW 356.90
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.56

Activity Summary

EC50 2 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 6.75 6.525 180.0 2

Pharmacokinetic Data

Parameter Value Units Species
F 5.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 180.0 nM 6.75 Antiviral activity against HCV J6/JFH/JC1 infected in human Huh7.5 cells assesse... 32378892
Hepatitis C virus EC50 = 506.0 nM 6.3 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 2
32378892 10.1021/acs.jmedchem.0c00232 ADMET 1

Data from ChEMBL 36 via Core Engine