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Compound Detail

CHEMBL3545062

VELPATASVIR
💊 Approved Drug
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💊 Approved Drug
COC[C@H]1C[C@@H](c2nc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c65)cc3-4)c[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3545062
Name VELPATASVIR
Phase Approved
Structure Type MOL
InChI Key FHCUMDQMBHQXKK-CDIODLITSA-N
Therapeutic ✓ Yes

Known Names

GS-5816 Velpatasvir Velpatasvir component of epclusa Velpatasvir component of vosevi
1
Targets
32
Activities
1
Assay Types
16
PK Parameters
10
Publications
4
Known Names
2
Indications
1
Mechanisms

Molecular Properties

883.0
MW (Da)
7.73
ALogP
10
HBA
4
HBD
193.1
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 2015

Extended Properties

Molecular Formula C49H54N8O8
MW 883.02
Aromatic Rings 6
Heavy Atoms 65
NP-Likeness -0.27

Mechanism of Action

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

Indications

Hepatitis C, Chronic Hepatitis C

Activity Summary

EC50 32 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nonstructural protein 5A
CHEMBL3307224
 EC50 11.0 10.3014 0.0 22

Pharmacokinetic Data

Parameter Value Units Species
CL 15.67 mL.min-1.kg-1 Rattus norvegicus
CL 4.167 mL.min-1.kg-1 Canis lupus familiaris
CL 5.0 mL.min-1.kg-1 Macaca mulatta
F 28.0 % Rattus norvegicus
F 25.0 % Canis lupus familiaris
F 30.0 % Macaca mulatta
F 50.0 % Homo sapiens
Fu 0.002 - Rattus norvegicus
Fu 0.002 - Canis lupus familiaris
Fu 0.004 - Macaca mulatta
Fu 0.003 - Homo sapiens
T1/2 2.25 hr Rattus norvegicus
T1/2 5.2 hr Canis lupus familiaris
T1/2 5.03 hr Macaca mulatta
T1/2 15.7 hr Homo sapiens
T1/2 15.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nonstructural protein 5A EC50 = 0.01 nM 11.0 Inhibition of NS5A P58S mutant in HCV genotype 2b infected in human HuH7 replico... 31230974
Nonstructural protein 5A EC50 = 0.01 nM 11.0 Inhibition of NS5A N62V mutant in HCV genotype 2a infected in human HuH7 replico... 31230974
Nonstructural protein 5A EC50 = 0.011 nM 10.96 Inhibition of NS5A Y93H mutant in HCV genotype 1b infected in human HuH7 replico... 31230974
Nonstructural protein 5A EC50 = 0.011 nM 10.96 Inhibition of NS5A R44K mutant in HCV genotype 2b infected in human HuH7 replico... 31230974
Nonstructural protein 5A EC50 = 0.013 nM 10.89 Inhibition of NS5A in wild type HCV genotype 3a infected in human HuH7 replicon ... 31230974
Nonstructural protein 5A EC50 = 0.014 nM 10.85 Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells ... 31230974
Nonstructural protein 5A EC50 = 0.014 nM 10.85 Inhibition of NS5A in wild type HCV genotype 1a infected in human HuH7 replicon ... 31230974
Nonstructural protein 5A EC50 = 0.016 nM 10.8 Inhibition of NS5A in HCV genotype 1b Con1 infected in human HuH7 replicon cells... 31230974
Nonstructural protein 5A EC50 = 0.016 nM 10.8 Inhibition of NS5A in HCV genotype 2a J6 infected in human HuH7 replicon cells a... 31230974
Nonstructural protein 5A EC50 = 0.016 nM 10.8 Inhibition of NS5A L31M mutant in HCV genotype 2a J6 (M31) infected in human HuH... 31230974
Nonstructural protein 5A EC50 = 0.016 nM 10.8 Inhibition of NS5A in wild type HCV genotype 1b infected in human HuH7 replicon ... 31230974
Nonstructural protein 5A EC50 = 0.031 nM 10.51 Inhibition of NS5A Q30R mutant in HCV genotype 1a infected in human HuH7 replico... 31230974
Nonstructural protein 5A EC50 = 0.032 nM 10.49 Inhibition of NS5A Q30H mutant in HCV genotype 1a infected in human HuH7 replico... 31230974
Nonstructural protein 5A EC50 = 0.053 nM 10.28 Inhibition of NS5A Y93C mutant in HCV genotype 1a infected in human HuH7 replico... 31230974
Nonstructural protein 5A EC50 = 0.054 nM 10.27 Inhibition of NS5A in HCV genotype 5a SA13 infected in human HuH7 replicon cells... 31230974
Nonstructural protein 5A EC50 = 0.105 nM 9.98 Inhibition of NS5A M28T mutant in HCV genotype 1a infected in human HuH7 replico... 31230974
Nonstructural protein 5A EC50 = 0.13 nM 9.89 Inhibition of NS5A in HCV genotype 6e D88 infected in human HuH7 replicon cells ... 31230974
Nonstructural protein 5A EC50 = 0.21 nM 9.68 Inhibition of NS5A A30K mutant in HCV genotype 3a infected in human HuH7 replico... 31230974
Nonstructural protein 5A EC50 = 0.22 nM 9.66 Inhibition of NS5A L31M mutant in HCV genotype 1a infected in human HuH7 replico... 31230974
Nonstructural protein 5A EC50 = 0.25 nM 9.6 Inhibition of NS5A Q30E mutant in HCV genotype 1a infected in human HuH7 replico... 31230974

Literature References

PubMed DOI Target Context # Activities
31230974 10.1016/j.bmcl.2019.04.027 Nonstructural protein 5A 32
31230974 10.1016/j.bmcl.2019.04.027 ADMET 21
31230974 10.1016/j.bmcl.2019.04.027 Unchecked 5
30685524 10.1016/j.ejmech.2019.01.025 ADMET 3
31230974 10.1016/j.bmcl.2019.04.027 Huh-7 2
31230974 10.1016/j.bmcl.2019.04.027 HepG2 2
31230974 10.1016/j.bmcl.2019.04.027 PC-3 2
31230974 10.1016/j.bmcl.2019.04.027 MT4 2
31230974 10.1016/j.bmcl.2019.04.027 MRC5 2
30685524 10.1016/j.ejmech.2019.01.025 Hepatitis C virus serine protease, NS3/NS4A 1

Data from ChEMBL 36 via Core Engine