Compound Detail
CHEMBL4217267
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COc1cc2ccc3cc2cc1OCCCN(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 | CHEMBL4217267 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GIQMNUOUWOYJCI-PPQXFSAKSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
798.0
MW (Da)
3.04
ALogP
11
HBA
3
HBD
181.9
PSA (Ų)
0.36
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NS3 CHEMBL1293269 | EC50 | 7.28 | 7.22 | 52.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NS3 | EC50 | = | 52.0 | nM | 7.28 | Inhibition of HCV genotype 1a H77 NS3 protease infected in human HuH7 replicon c... | 29162454 |
| NS3 | EC50 | = | 69.0 | nM | 7.16 | Inhibition of HCV genotype 1b Con1 NS3 protease infected in human HuH7 replicon ... | 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