Compound Detail
CHEMBL36725
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O=C1N(CC2CC2)[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CC1
Basic Information
| ChEMBL ID | CHEMBL36725 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXCWLVDKAIRNLW-TWJOJJKGSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
418.6
MW (Da)
4.52
ALogP
2
HBA
1
HBD
43.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.42 | 8.215 | 3.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 3.8 | nM | 8.42 | Binding affinity against HIV protease | 9171880 |
| Human immunodeficiency virus type 1 protease | Ki | = | 9.8 | nM | 8.01 | Inhibition constant of HIV protease inhibitors | 9888839 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9888839 | 10.1021/jm9803626 | Human immunodeficiency virus type 1 protease | 1 |
| 9171880 | 10.1021/jm970081i | Human immunodeficiency virus type 1 protease | 1 |
| 9171880 | 10.1021/jm970081i | Human immunodeficiency virus type 1 (RF/HAT ISOLATE) | 1 |
Data from ChEMBL 36 via Core Engine