Compound Detail
CHEMBL4210743
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COc1cc2ccc3cc2cc1CCCC(C)(C)CCOC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(OC)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C1CC1
Basic Information
| ChEMBL ID | CHEMBL4210743 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWMLCUOICPXZQV-ZHJKUISPSA-N |
1
Targets
2
Activities
1
Assay Types
7
PK Parameters
3
Publications
0
Known Names
Molecular Properties
795.0
MW (Da)
5.08
ALogP
9
HBA
3
HBD
169.4
PSA (Ų)
0.33
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NS3 CHEMBL1293269 | EC50 | 8.52 | 8.37 | 3.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 23055.29 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 69165.87 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 3.5 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 100.0 | % | Rattus norvegicus |
| T1/2 | 1.267 | hr | Homo sapiens |
| T1/2 | 9.6 | hr | Rattus norvegicus |
| T1/2 | 3.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NS3 | EC50 | = | 3.0 | nM | 8.52 | Inhibition of HCV genotype 1b Con1 NS3 protease infected in human HuH7 replicon ... | 29162454 |
| NS3 | EC50 | = | 6.0 | nM | 8.22 | Inhibition of HCV genotype 1a H77 NS3 protease infected in human HuH7 replicon c... | 29162454 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29162454 | 10.1016/j.bmcl.2017.11.005 | ADMET | 20 |
| 29162454 | 10.1016/j.bmcl.2017.11.005 | Rattus norvegicus | 6 |
| 29162454 | 10.1016/j.bmcl.2017.11.005 | NS3 | 2 |
Data from ChEMBL 36 via Core Engine