Compound Detail
CHEMBL1093974
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Cc1cc(S(=O)(=O)CC2(NC(=O)N[C@H](C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)NC(CC3CC3)C(=O)C(N)=O)C4(C)C)C(C)(C)C)CCCCC2)co1
Basic Information
| ChEMBL ID | CHEMBL1093974 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLCRRXUXJVXZJD-VJFXSFEUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
689.9
MW (Da)
2.60
ALogP
8
HBA
4
HBD
198.0
PSA (Ų)
0.24
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 10.0 | nM | 8.0 | 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 | 2 |
| 20303756 | 10.1016/j.bmcl.2010.02.063 | Hepatitis C virus | 1 |
Data from ChEMBL 36 via Core Engine