Compound Detail
CHEMBL4212654
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COc1ccc2cc([C@]3(OC)C[C@@H](C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4C4CC4)N(C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)C(C)(C)C)C3)ccc2c1
Basic Information
| ChEMBL ID | CHEMBL4212654 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JVNRKTQZIXOLJM-FZVJHNRXSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
794.9
MW (Da)
4.67
ALogP
9
HBA
3
HBD
169.4
PSA (Ų)
0.28
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NS3 CHEMBL1293269 | EC50 | 6.52 | 6.51 | 302.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NS3 | EC50 | = | 302.0 | nM | 6.52 | Inhibition of HCV genotype 1b Con1 NS3 protease infected in human HuH7 replicon ... | 29162454 |
| NS3 | EC50 | = | 320.0 | nM | 6.5 | 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 | NS3 | 2 |
Data from ChEMBL 36 via Core Engine