Compound Detail
CHEMBL118073
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CCC(C1=C(O)OC(COCCOCCOC)(COCCOCCOC)CC1=O)c1cccc(NS(=O)(=O)c2cn(C)cn2)c1
Basic Information
| ChEMBL ID | CHEMBL118073 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JKRJCXFSYIGTSE-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
655.8
MW (Da)
2.57
ALogP
13
HBA
2
HBD
165.9
PSA (Ų)
0.18
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 7.55 | 7.55 | 28.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 28.0 | nM | 7.55 | Inhibitory activity against HIV-1 protease in tandem assay. | 9719600 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9719600 | 10.1021/jm9802158 | Human immunodeficiency virus type 1 protease | 1 |
| 9719600 | 10.1021/jm9802158 | H9 | 1 |
Data from ChEMBL 36 via Core Engine