Compound Detail
CHEMBL118221
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Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2NC(=O)OCc2ccccn2)cc1
Basic Information
| ChEMBL ID | CHEMBL118221 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DWMXEZYKPRSNPS-SKXFTCKDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
673.8
MW (Da)
4.52
ALogP
8
HBA
6
HBD
175.9
PSA (Ų)
0.09
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.18 | 8.18 | 6.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 6.6 | nM | 8.18 | Inhibitory activity against HIV protease | 9934467 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9934467 | 10.1016/s0960-894x(98)00657-x | Human immunodeficiency virus type 1 protease | 1 |
| 9934467 | 10.1016/s0960-894x(98)00657-x | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine