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Compound Detail

CHEMBL4634052

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CN(C)CCN(C)c1ccc(C#N)c(CN2CCN(c3ccc(Br)cc3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4634052
Phase Preclinical
Structure Type MOL
InChI Key VYJBXJQGAQPNCO-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

456.4
MW (Da)
3.64
ALogP
5
HBA
0
HBD
36.8
PSA (Ų)
0.64
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 C23H30BrN5
MW 456.43
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.85

Activity Summary

EC50 2 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 7.51 7.245 31.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 31.0 nM 7.51 Antiviral activity against HCV J6/JFH/JC1 infected in human Huh7.5 cells assesse... 32378892
Hepatitis C virus EC50 = 104.0 nM 6.98 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 3
32378892 10.1021/acs.jmedchem.0c00232 Hepatitis C virus 3

Data from ChEMBL 36 via Core Engine