Compound Detail
CHEMBL1093983
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C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1CCCCC1)C2(C)C
Basic Information
| ChEMBL ID | CHEMBL1093983 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPFSAHVJWOZGPC-KLYMBLKMSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
559.8
MW (Da)
2.67
ALogP
5
HBA
4
HBD
136.7
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.55 | 6.55 | 280.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 14553.5 | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 280.0 | nM | 6.55 | 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 | Unchecked | 1 |
| 20303756 | 10.1016/j.bmcl.2010.02.063 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine