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Compound Detail

CHEMBL3039514

ELBASVIR
💊 Approved Drug
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💊 Approved Drug
COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4c[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4)ccc32)c[nH]1)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3039514
Name ELBASVIR
Phase Approved
Structure Type MOL
InChI Key BVAZQCUMNICBAQ-PZHYSIFUSA-N
Therapeutic ✓ Yes

Known Names

Elbasvir Elbasvir component of zepatier MK-8742
4
Targets
22
Activities
1
Assay Types
5
PK Parameters
20
Publications
3
Known Names
4
Indications
1
Mechanisms

Molecular Properties

882.0
MW (Da)
8.12
ALogP
10
HBA
4
HBD
188.8
PSA (Ų)
0.10
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 2016
Availability Prescription
Chirality Single Enantiomer

Routes of Administration

Oral

Flags

Natural Product
USAN Stem -vir
USAN Year 2013

Extended Properties

Molecular Formula C49H55N9O7
MW 882.03
Aromatic Rings 6
Heavy Atoms 65
NP-Likeness -0.39

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Nonstructural protein 5A inhibitor INHIBITOR Nonstructural protein 5A ✓ ✓

Indications

Hepatitis C, Chronic Virus Diseases Hepatitis C Hepatitis, Viral, Human

ATC Classification

J05AP10
elbasvir
Level 1: ANTIINFECTIVES FOR SYSTEMIC USE
Level 2: ANTIVIRALS FOR SYSTEMIC USE

Activity Summary

EC50 22 meas. best 10.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nonstructural protein 5A
CHEMBL3307224
 EC50 10.7 9.35 0.0 4
Hepatitis C virus
CHEMBL379
 EC50 10.7 9.34 0.0 3
Unchecked
CHEMBL612545
 EC50 10.7 9.61 0.0 2
Hepatitis C virus NS5B RNA-dependent RNA polymerase
CHEMBL5375
 EC50 8.52 8.48 3.0 3

Pharmacokinetic Data

Parameter Value Units Species
F 32.0 % Homo sapiens
F 35.0 % Canis lupus familiaris
F 9.0 % Rattus norvegicus
F 17.0 % Macaca mulatta
T1/2 24.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 0.02 nM 10.7 Antiviral activity against HCV genotype 3a NC009824 assessed as decrease in HCV ... 27180013
Unchecked EC50 = 0.02 nM 10.7 Inhibition of NS5A in HCV genotype 3a 27282742
Nonstructural protein 5A EC50 = 0.02 nM 10.7 Inhibition of NS5A in HCV genotype 3a assessed as decrease in viral replication 30711390
Nonstructural protein 5A EC50 = 0.5 nM 9.3 Inhibition of NS5A in HCV genotype 1a L31V mutant 27282742
Hepatitis C virus EC50 = 2.0 nM 8.7 Antiviral activity against HCV genotype 1a H77 expressing NS5A Y93H mutant infec... 27180013
Nonstructural protein 5A EC50 = 2.0 nM 8.7 Inhibition of NS5A in HCV genotype 1a Y93H mutant 27282742
Nonstructural protein 5A EC50 = 2.0 nM 8.7 Inhibition of NS5A Y93H mutant in HCV genotype 1a assessed as decrease in viral ... 30711390
Hepatitis C virus EC50 = 2.4 nM 8.62 Antiviral activity against Hepatitis C virus genotype 1a harboring NS5A Y93H mut... 34213340
Unchecked EC50 = 3.0 nM 8.52 Inhibition of NS5A in HCV genotype 2b 27282742
Hepatitis C virus NS5B RNA-dependent RNA polymerase EC50 = 3.0 nM 8.52 Inhibition of Hepatitis C virus genotype 1b NS5B polymerase 37922830
Hepatitis C virus NS5B RNA-dependent RNA polymerase EC50 = 3.0 nM 8.52 Inhibition of Hepatitis C virus genotype 2a NS5B polymerase 37922830
Hepatitis C virus NS5B RNA-dependent RNA polymerase EC50 = 4.0 nM 8.4 Inhibition of Hepatitis C virus genotype 1a NS5B polymerase 37922830

Literature References

PubMed DOI Target Context # Activities
27808515 10.1021/acs.jmedchem.6b01310 Unchecked 9
27568086 10.1016/j.bmcl.2016.08.002 Nonstructural protein 5A 8
27282742 10.1016/j.bmcl.2016.05.041 Unchecked 6
29681153 10.1021/acs.jmedchem.7b01927 Nonstructural protein 5A 6
27180013 10.1016/j.bmcl.2016.04.084 Hepatitis C virus 5
27808515 10.1021/acs.jmedchem.6b01310 Nonstructural protein 5A 5
30711390 10.1016/j.bmcl.2019.01.031 Nonstructural protein 5A 5
34213340 10.1021/acs.jmedchem.1c00790 ADMET 4
27423481 10.1016/j.bmcl.2016.06.063 Nonstructural protein 5A 4
27634194 10.1016/j.bmcl.2016.07.057 Unchecked 4
37922830 10.1016/j.ejmech.2023.115919 Hepatitis C virus NS5B RNA-dependent RNA polymerase 3
30685524 10.1016/j.ejmech.2019.01.025 ADMET 3
29681153 10.1021/acs.jmedchem.7b01927 Genome polyprotein 2
27634194 10.1016/j.bmcl.2016.07.057 Nonstructural protein 5A 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
35060378 10.1021/acs.jmedchem.1c01687 No relevant target 2
27282742 10.1016/j.bmcl.2016.05.041 Nonstructural protein 5A 2
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.1101/2020.04.21.054387 SARS-CoV-2 1

Data from ChEMBL 36 via Core Engine