Compound Detail
CHEMBL189314
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CC(C)(C)OC(=O)c1ccccc1C(=O)c1ccc(OCCCOC(=O)N[C@@H](Cc2cc(I)c(O)c(I)c2)C(=O)OC(C)(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL189314 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HOJANWLNIGZMKI-NDEPHWFRSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
871.5
MW (Da)
7.24
ALogP
9
HBA
2
HBD
137.5
PSA (Ų)
0.06
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NS3 CHEMBL1293269 | Ki | 6.0 | 6.0 | 1000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NS3 | Ki | = | 1000.0 | nM | 6.0 | Inhibition constant for HCV NS3 protease substrate binding site | 15115392 |
| NS3 | Ki | = | 1000.0 | nM | 6.0 | Inhibitory constant against hepatitis C virus NS3 protease | 15633995 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15115392 | 10.1021/jm0305117 | NS3 | 1 |
| 15633995 | 10.1021/jm0400101 | NS3 | 1 |
Data from ChEMBL 36 via Core Engine