Compound Detail
CHEMBL2105750
SOVAPREVIR 🧪 Phase II
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🧪 Phase II
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
Basic Information
| ChEMBL ID | CHEMBL2105750 |
| Name | SOVAPREVIR |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | MHFMTUBUVQZIRE-WINRQGAFSA-N |
2
Targets
3
Activities
3
Assay Types
7
PK Parameters
3
Publications
2
Known Names
2
Indications
1
Mechanisms
Molecular Properties
800.0
MW (Da)
4.99
ALogP
9
HBA
2
HBD
164.3
PSA (Ų)
0.23
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Hepatitis C virus serine protease, NS3/NS4A inhibitor | INHIBITOR | Hepatitis C virus serine protease, NS3/NS4A | ✓ | ✓ |
Indications
Hepatitis C Hepatitis C, Chronic
Activity Summary
EC50 1 meas. best 7.96
IC50 1 meas. best 7.96
Ki 1 meas. best 10.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Non-structural protein 4b CHEMBL6066153 | Ki | 10.22 | 10.22 | 0.1 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 7.96 | 7.96 | 11.0 | 1 |
| Non-structural protein 4b CHEMBL6066153 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 403994.95 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 271196.61 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 107198.66 | ng.hr.mL-1 | Canis lupus familiaris |
| T1/2 | 90.0 | hr | Rattus norvegicus |
| T1/2 | 115.0 | hr | Canis lupus familiaris |
| T1/2 | 10.4 | hr | Macaca fascicularis |
| T1/2 | 106.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Non-structural protein 4b | Ki | = | 0.06 | nM | 10.22 | Binding affinity to Hepatitis C virus genotype 1b NS4B assessed as inhibition co... | 38179950 |
| Hepatitis C virus | EC50 | = | 11.0 | nM | 7.96 | Antiviral activity against Hepatitis C virus genotype 1b infected in human Huh-9... | 23773863 |
| Non-structural protein 4b | IC50 | = | 11.0 | nM | 7.96 | Inhibition of Hepatitis C virus genotype 1a NS4B | 38179950 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38179950 | 10.1021/acs.jmedchem.3c01971 | ADMET | 7 |
| 38179950 | 10.1021/acs.jmedchem.3c01971 | Non-structural protein 4b | 2 |
| 23773863 | 10.1016/j.bmcl.2013.05.045 | Hepatitis C virus | 1 |
Data from ChEMBL 36 via Core Engine