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Compound Detail

CHEMBL3120475

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C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCNCC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3120475
Phase Preclinical
Structure Type MOL
InChI Key QJPGPWKEDSKYEI-HEHSXRTMSA-N
3
Targets
8
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

875.1
MW (Da)
4.95
ALogP
11
HBA
4
HBD
194.4
PSA (Ų)
0.25
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C46H62N6O9S
MW 875.10
Aromatic Rings 2
Heavy Atoms 62
NP-Likeness 0.58

Activity Summary

IC50 6 meas. best 11.0
EC50 2 meas. best 9.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 11.0 10.46 0.0 2
NS3 protease
CHEMBL4296325
 IC50 10.7 10.0125 0.0 4
Hepatitis C virus
CHEMBL379
 EC50 9.68 8.895 0.2 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 8.751 ng.hr.mL-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.01 nM 11.0 Inhibition of Hepatitis C virus genotype 1b NS3/4A protease assessed as substrat... 24900818
NS3 protease IC50 = 0.02 nM 10.7 Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assesse... 24900818
NS3 protease IC50 = 0.09 nM 10.05 Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assesse... 24900818
Unchecked IC50 = 0.12 nM 9.92 Inhibition of Hepatitis C virus genotype 3a NS3/4A protease assessed as substrat... 24900818
Hepatitis C virus EC50 = 0.21 nM 9.68 Antiviral activity against Hepatitis C virus genotype 1b infected in HuH7 cells ... 24900818
NS3 protease IC50 = 0.21 nM 9.68 Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156T mutant assesse... 24900818
NS3 protease IC50 = 0.24 nM 9.62 Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156V mutant assesse... 24900818
Hepatitis C virus EC50 = 7.8 nM 8.11 Antiviral activity against Hepatitis C virus genotype 3a infected in HuH7 cells ... 24900818

Literature References

PubMed DOI Target Context # Activities
24900818 10.1021/ml400466p NS3 protease 4
24900818 10.1021/ml400466p Hepatitis C virus 2
24900818 10.1021/ml400466p Unchecked 2
24900818 10.1021/ml400466p Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine