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Compound Detail

CHEMBL222385

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C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL222385
Phase Preclinical
Structure Type MOL
InChI Key YUMQBLSWIPRSGU-LSSONSMQSA-N
2
Targets
11
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

686.8
MW (Da)
5.34
ALogP
8
HBA
3
HBD
156.4
PSA (Ų)
0.24
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H46N4O8
MW 686.81
Aromatic Rings 3
Heavy Atoms 50
NP-Likeness 0.03

Activity Summary

Ki 5 meas. best 9.92
EC50 3 meas. best 6.85
IC50 3 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.92 8.51 0.1 5
Unchecked
CHEMBL612545
 IC50 7.54 7.405 29.0 2
Hepatitis C virus
CHEMBL379
 IC50 7.27 7.27 54.0 1
Hepatitis C virus
CHEMBL379
 EC50 6.85 6.43 140.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.12 nM 9.92 Inhibition of HCV NS3 protease in presence of pH 6.0 buffer 17449253
Unchecked Ki = 0.68 nM 9.17 Inhibition of HCV NS3 protease in presence of pH 7.0 buffer 17449253
Unchecked Ki = 8.7 nM 8.06 Inhibition of HCV NS3 protease in presence of pH 8.0 buffer 17449253
Unchecked Ki = 20.0 nM 7.7 Inhibition of HCV NS3 protease in presence of pH 7.5 HEPES buffer 17449253
Unchecked Ki = 20.0 nM 7.7 Inhibition of HCV genotype 1b NS3/NS4A protease using DDIVPCSMSYTW as substrate ... 24144444
Unchecked IC50 = 29.0 nM 7.54 Inhibition of HCV NS3 protease 15588093
Unchecked IC50 = 54.0 nM 7.27 Inhibition of HCV NS3 protease 21413808
Hepatitis C virus IC50 = 54.0 nM 7.27 Inhibition of HCV genotype 1a 27501244
Hepatitis C virus EC50 = 140.0 nM 6.85 Inhibition of HCV by subgenomic HCV replication assay 17449253
Hepatitis C virus EC50 = 550.0 nM 6.26 Antiviral activity against HCV genotype 1b by replicon assay 27501244
Hepatitis C virus EC50 = 660.0 nM 6.18 Antiviral activity in Huh7 cells containing sub-genomic HCV subtype 1b replicon ... 15588093

Literature References

PubMed DOI Target Context # Activities
17449253 10.1016/j.bmc.2007.03.089 Unchecked 4
27501244 10.1021/acs.jmedchem.6b00915 Hepatitis C virus 2
15588093 10.1021/jm0494523 Neutrophil elastase 1
15588093 10.1021/jm0494523 Unchecked 1
15588093 10.1021/jm0494523 Hepatitis C virus 1
17449253 10.1016/j.bmc.2007.03.089 Hepatitis C virus 1
21413808 10.1021/jm1013693 Unchecked 1
24144444 10.1021/jm401338c Unchecked 1

Data from ChEMBL 36 via Core Engine