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Compound Detail

CHEMBL3360472

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COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(=O)c4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4oc3c2)[nH]1)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3360472
Phase Preclinical
Structure Type MOL
InChI Key MLMNGONWXBBVRE-ANFUHZJESA-N
2
Targets
11
Activities
1
Assay Types
7
PK Parameters
6
Publications
0
Known Names

Molecular Properties

780.9
MW (Da)
5.81
ALogP
10
HBA
4
HBD
204.8
PSA (Ų)
0.13
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 C41H48N8O8
MW 780.88
Aromatic Rings 5
Heavy Atoms 57
NP-Likeness -0.26

Activity Summary

EC50 11 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nonstructural protein 5A
CHEMBL3307224
 EC50 11.0 8.92 0.0 3
Hepatitis C virus
CHEMBL379
 EC50 11.0 9.32 0.0 6

Pharmacokinetic Data

Parameter Value Units Species
AUC 626.0 ng.hr.mL-1 Rattus norvegicus
AUC 197.0 ng.hr.mL-1 Rattus norvegicus
CL 55.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 123.58 nM Rattus norvegicus
F 6.7 % Rattus norvegicus
T1/2 0.92 hr Rattus norvegicus
Tmax 0.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 0.01 nM 11.0 Antiviral activity against HCV genotype 1a assessed as decrease in HCV replicon ... 27180013
Nonstructural protein 5A EC50 = 0.01 nM 11.0 Inhibition of NS5A in HCV genotype 1a assessed as decrease in viral replication 30711390
Hepatitis C virus EC50 = 0.028 nM 10.55 Antiviral activity against HCV genotype 1b infected in human HuH7 cells by lucif... 25453811
Hepatitis C virus EC50 = 0.1 nM 10.0 Antiviral activity against HCV genotype 2a assessed as decrease in HCV replicon ... 27180013
Nonstructural protein 5A EC50 = 0.1 nM 10.0 Inhibition of NS5A in HCV genotype 2a assessed as decrease in viral replication 30711390
Hepatitis C virus EC50 = 0.173 nM 9.76 Antiviral activity against HCV genotype 1a infected in human HuH7 cells by lucif... 25453811
Hepatitis C virus EC50 = 1.4 nM 8.85 Antiviral activity against HCV genotype 3a infected in human HuH7 cells by lucif... 25453811
Hepatitis C virus EC50 = 1730.0 nM 5.76 Antiviral activity against HCV genotype 1a expressing NS5A Y93H mutant assessed ... 27180013
Nonstructural protein 5A EC50 = 1730.0 nM 5.76 Inhibition of NS5A Y93H mutant in HCV genotype 1a assessed as decrease in viral ... 30711390

Literature References

PubMed DOI Target Context # Activities
25453811 10.1016/j.bmcl.2014.10.056 Rattus norvegicus 8
27180013 10.1016/j.bmcl.2016.04.084 Hepatitis C virus 5
30711390 10.1016/j.bmcl.2019.01.031 Nonstructural protein 5A 5
25453811 10.1016/j.bmcl.2014.10.056 Hepatitis C virus 3
25453811 10.1016/j.bmcl.2014.10.056 Liver 1
25453811 10.1016/j.bmcl.2014.10.056 Plasma 1

Data from ChEMBL 36 via Core Engine