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Compound Detail

CHEMBL5091946

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N#Cc1ccc(NCCCn2ccnc2)cc1CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5091946
Phase Preclinical
Structure Type MOL
InChI Key SYPOLENRDNDFLP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

525.1
MW (Da)
5.82
ALogP
6
HBA
1
HBD
60.1
PSA (Ų)
0.26
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H33ClN6
MW 525.10
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.83

Activity Summary

EC50 1 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 6.66 6.66 220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 220.0 nM 6.66 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