Compound Detail
CHEMBL1093647
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CC(C)(C)[C@H](NC(=O)NC1(Cc2ccccn2)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C
Basic Information
| ChEMBL ID | CHEMBL1093647 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GLAOPGCIMOWNCD-VJFXSFEUSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
622.8
MW (Da)
2.86
ALogP
6
HBA
4
HBD
163.6
PSA (Ų)
0.28
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.15 | 8.15 | 7.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 348.77 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 10214.08 | ng.hr.mL-1 | Macaca mulatta |
| AUC | 348.77 | ng.hr.mL-1 | Rattus norvegicus |
| F | 7.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 7.0 | nM | 8.15 | Inhibition of HCV NS4A tagged recombinant single chain NS3 protease after 15 min... | 20303756 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20303756 | 10.1016/j.bmcl.2010.02.063 | Rattus norvegicus | 3 |
| 20303756 | 10.1016/j.bmcl.2010.02.063 | Unchecked | 2 |
| 20303756 | 10.1016/j.bmcl.2010.02.063 | Hepatitis C virus | 1 |
| 20303756 | 10.1016/j.bmcl.2010.02.063 | Rhesus monkey | 1 |
Data from ChEMBL 36 via Core Engine