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Compound Detail

CHEMBL5078438

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

Basic Information

ChEMBL ID CHEMBL5078438
Phase Preclinical
Structure Type MOL
InChI Key ZWFAYFSAJNDZTP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
3.90
ALogP
5
HBA
0
HBD
36.8
PSA (Ų)
0.65
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 C24H30F3N5
MW 445.53
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.87

Activity Summary

EC50 1 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 7.89 7.89 13.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 13.0 nM 7.89 Antiviral activity against HCV infected in human Huh7.5 cells incubated for 72 h... 35050619

Literature References

PubMed DOI Target Context # Activities
35050619 10.1021/acs.jmedchem.1c01637 Huh-7.5 1
35050619 10.1021/acs.jmedchem.1c01637 Hepatitis C virus 1
35050619 10.1021/acs.jmedchem.1c01637 ADMET 1

Data from ChEMBL 36 via Core Engine