Compound Detail
CHEMBL3127321
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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(C(F)(F)F)cc2)cc1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL3127321 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWKZAUICDSDAPM-CTSHUCBISA-N |
1
Targets
4
Activities
1
Assay Types
14
PK Parameters
5
Publications
0
Known Names
Molecular Properties
906.0
MW (Da)
7.41
ALogP
9
HBA
4
HBD
178.7
PSA (Ų)
0.14
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 10.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 10.11 | 9.4067 | 0.1 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1360.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 370.0 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 4.833 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 4.833 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 220.75 | nM | Rattus norvegicus |
| Cmax | 55.19 | nM | Canis lupus familiaris |
| F | 13.0 | % | Rattus norvegicus |
| F | 4.2 | % | Canis lupus familiaris |
| T1/2 | 5.5 | hr | Canis lupus familiaris |
| T1/2 | 4.9 | hr | Rattus norvegicus |
| T1/2 | 4.4 | hr | Canis lupus familiaris |
| T1/2 | 4.2 | hr | Rattus norvegicus |
| Tmax | 1.7 | hr | Canis lupus familiaris |
| Tmax | 1.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 0.077 | nM | 10.11 | Antiviral activity against HCV1b Con1 infected in human HuH7 cells assessed as i... | 24400777 |
| Hepatitis C virus | EC50 | = | 0.299 | nM | 9.52 | Antiviral activity against HCV1a H77 infected in human HuH7 cells assessed as in... | 24400777 |
| Hepatitis C virus | EC50 | = | 2.55 | nM | 8.59 | 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 | Rattus norvegicus | 8 |
| 24400777 | 10.1021/jm401398x | Canis familiaris | 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