Compound Detail
CHEMBL3127338
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COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@H]2CC[C@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(F)cc2)cc1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL3127338 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAIFVPBVIAZFAV-CTSHUCBISA-N |
1
Targets
4
Activities
1
Assay Types
21
PK Parameters
6
Publications
0
Known Names
Molecular Properties
856.0
MW (Da)
6.53
ALogP
9
HBA
4
HBD
178.7
PSA (Ų)
0.15
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 10.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 10.38 | 9.155 | 0.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6360.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1280.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 80.0 | ng.hr.mL-1 | Macaca mulatta |
| CL | 51.67 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 21.67 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 2.167 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1612.13 | nM | Rattus norvegicus |
| Cmax | 490.65 | nM | Canis lupus familiaris |
| Cmax | 58.41 | nM | Macaca mulatta |
| F | 62.0 | % | Canis lupus familiaris |
| F | 22.0 | % | Rattus norvegicus |
| F | 10.0 | % | Macaca mulatta |
| T1/2 | 3.3 | hr | Rattus norvegicus |
| T1/2 | 2.8 | hr | Rattus norvegicus |
| T1/2 | 2.2 | hr | Canis lupus familiaris |
| T1/2 | 2.0 | hr | Canis lupus familiaris |
| T1/2 | 0.8 | hr | Macaca mulatta |
| T1/2 | 0.6 | hr | Macaca mulatta |
| Tmax | 1.5 | hr | Macaca mulatta |
| Tmax | 1.3 | hr | Rattus norvegicus |
| Tmax | 1.2 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 0.042 | nM | 10.38 | Antiviral activity against HCV1b Con1 infected in human HuH7 cells assessed as i... | 24400777 |
| Hepatitis C virus | EC50 | = | 0.208 | nM | 9.68 | Antiviral activity against HCV1b Con1 infected in human HuH7 cells assessed as i... | 24400777 |
| Hepatitis C virus | EC50 | = | 2.53 | nM | 8.6 | Antiviral activity against HCV1a H77 infected in human HuH7 cells assessed as in... | 24400777 |
| Hepatitis C virus | EC50 | = | 11.1 | nM | 7.96 | Antiviral activity against HCV1a H77 infected in human HuH7 cells assessed as in... | 24400777 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24400777 | 10.1021/jm401398x | Canis familiaris | 8 |
| 24400777 | 10.1021/jm401398x | Rattus norvegicus | 8 |
| 24400777 | 10.1021/jm401398x | Rhesus monkey | 8 |
| 24400777 | 10.1021/jm401398x | Hepatitis C virus | 6 |
| 24400777 | 10.1021/jm401398x | Liver microsome | 2 |
| 24400777 | 10.1021/jm401398x | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine