Compound Detail
CHEMBL284314
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C=CCN1C(=O)N(CC=C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL284314 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IWJSQELMWLOYSO-LWSSLDFYSA-N |
1
Targets
4
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
406.5
MW (Da)
3.04
ALogP
3
HBA
2
HBD
64.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.34 | 8.295 | 4.6 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 2700.0 | nM | Rattus norvegicus |
| F | 49.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 4.6 | nM | 8.34 | Inhibition of HIV-1 Aspartic Protease | 31188592 |
| Human immunodeficiency virus type 1 protease | Ki | = | 5.2 | nM | 8.28 | Binding affinity for HIV-1 protease enzyme was measured by using fluorescent pep... | 9554878 |
| Human immunodeficiency virus type 1 protease | Ki | = | 5.2 | nM | 8.28 | Inhibitory activity against HIV-1 protease | 8784449 |
| Human immunodeficiency virus type 1 protease | Ki | = | 5.2 | nM | 8.28 | Inhibition of HIV-1 protease | 9925730 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9554878 | 10.1021/jm970524i | Human immunodeficiency virus type 1 protease | 1 |
| 9554878 | 10.1021/jm970524i | Human immunodeficiency virus 1 | 1 |
| 8784449 | 10.1021/jm9602571 | Human immunodeficiency virus type 1 protease | 1 |
| 8784449 | 10.1021/jm9602571 | Human immunodeficiency virus 1 | 1 |
| 8784449 | 10.1021/jm9602571 | Rattus norvegicus | 1 |
| 8784449 | 10.1021/jm9602571 | ADMET | 1 |
| 9925730 | 10.1021/jm980369n | Human immunodeficiency virus type 1 protease | 1 |
| 31188592 | 10.1021/acs.jmedchem.8b01732 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine