Compound Detail
CHEMBL1956820
GS-9256 🧪 Phase II
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🧪 Phase II
COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(P(=O)(O)Cc6c(F)cccc6F)C[C@H]5CCCCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1Cl
Basic Information
| ChEMBL ID | CHEMBL1956820 |
| Name | GS-9256 |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | RFGUWOCFYCYEDM-ZOMNBDOOSA-N |
4
Targets
8
Activities
3
Assay Types
2
PK Parameters
13
Publications
1
Known Names
2
Indications
1
Mechanisms
Molecular Properties
957.5
MW (Da)
9.55
ALogP
11
HBA
4
HBD
181.3
PSA (Ų)
0.11
QED
3
Ro5 Violations
11
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 3 meas. best 7.7
Ki 3 meas. best 10.05
IC50 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | Ki | 10.05 | 10.05 | 0.1 | 1 |
| Non-structural protein 4b CHEMBL6066153 | Ki | 10.05 | 10.05 | 0.1 | 1 |
| Unchecked CHEMBL612545 | Ki | 10.05 | 10.05 | 0.1 | 1 |
| Hepatitis C virus CHEMBL379 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 7.7 | 7.7 | 20.0 | 2 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 7.7 | 7.7 | 20.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 21.0 | % | Canis lupus familiaris |
| T1/2 | 7.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | Ki | = | 0.089 | nM | 10.05 | Inhibition of HCV1b NS3/4A protease | 22244938 |
| Unchecked | Ki | = | 0.089 | nM | 10.05 | Inhibition of HCV NS3/4A protease | 31740056 |
| Non-structural protein 4b | Ki | = | 0.089 | nM | 10.05 | Binding affinity to full length Hepatitis C virus genotype 1b NS4B expressed in ... | 38179950 |
| Hepatitis C virus | IC50 | = | 4.0 | nM | 8.4 | Inhibition of HCV1b NS3/4A protease | 22244938 |
| Unchecked | IC50 | = | 4.0 | nM | 8.4 | Inhibition of HCV NS3/4A protease | 31740056 |
| Hepatitis C virus | EC50 | = | 20.0 | nM | 7.7 | Antiviral activity against HCV genotype 1b infected in human Huh cells expressin... | 22244938 |
| Hepatitis C virus | EC50 | = | 20.0 | nM | 7.7 | Antiviral activity against HCV | 31740056 |
| SARS-CoV-2 | EC50 | = | 20.0 | nM | 7.7 | Antiviral activity against SARS-CoV-2 infected in human Huh-7 cells assessed as ... | 38179950 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22244938 | 10.1016/j.bmcl.2011.12.038 | Hepatitis C virus | 6 |
| 22244938 | 10.1016/j.bmcl.2011.12.038 | Unchecked | 6 |
| 22244938 | 10.1016/j.bmcl.2011.12.038 | ADMET | 2 |
| 31740056 | 10.1016/j.ejmech.2019.111826 | Unchecked | 2 |
| 22244938 | 10.1016/j.bmcl.2011.12.038 | Canis familiaris | 1 |
| 22244938 | 10.1016/j.bmcl.2011.12.038 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 22244938 | 10.1016/j.bmcl.2011.12.038 | Bile salt export pump | 1 |
| 22244938 | 10.1016/j.bmcl.2011.12.038 | Solute carrier family 22 member 6 | 1 |
| 22244938 | 10.1016/j.bmcl.2011.12.038 | Solute carrier family 22 member 7 | 1 |
| 22244938 | 10.1016/j.bmcl.2011.12.038 | Homo sapiens | 1 |
| 31740056 | 10.1016/j.ejmech.2019.111826 | Hepatitis C virus | 1 |
| 38179950 | 10.1021/acs.jmedchem.3c01971 | Non-structural protein 4b | 1 |
| 38179950 | 10.1021/acs.jmedchem.3c01971 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine