Compound Detail
CHEMBL285417
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O=C1N(Cc2cccc(CO)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(CO)c1
Basic Information
| ChEMBL ID | CHEMBL285417 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPFBCSZFKQTTKA-WZJLIZBTSA-N |
2
Targets
6
Activities
2
Assay Types
6
PK Parameters
14
Publications
0
Known Names
Molecular Properties
566.7
MW (Da)
4.05
ALogP
5
HBA
4
HBD
104.5
PSA (Ų)
0.23
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.85
IC50 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 9.85 | 9.76 | 0.1 | 5 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 8.1 | 8.1 | 7.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 103.33 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 830.0 | nM | Rattus norvegicus |
| Cmax | 830.0 | nM | Rattus norvegicus |
| Cmax | 829.36 | nM | Rattus norvegicus |
| F | 18.0 | % | Rattus norvegicus |
| T1/2 | 1.1 | hr | 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 | = | 0.14 | nM | 9.85 | Binding affinity for HIV-1 protease enzyme was measured by using fluorescent pep... | 9554878 |
| Human immunodeficiency virus type 1 protease | Ki | = | 0.14 | nM | 9.85 | Inhibitory activity against HIV-1 protease | 8784449 |
| Human immunodeficiency virus type 1 protease | Ki | = | 0.14 | nM | 9.85 | Inhibition constant of HIV protease inhibitors | 9888839 |
| Human immunodeficiency virus type 1 protease | Ki | = | 0.14 | nM | 9.85 | Inhibition of HIV-1 protease | 9925730 |
| Human immunodeficiency virus type 1 protease | Ki | = | 0.4 | nM | 9.4 | Tested for inhibitory activity against HIV protease | - |
| Human immunodeficiency virus 1 | IC50 | = | 7.9 | nM | 8.1 | Tested for the ability to block cleavage of HIV-1 gag polyprotein using [35S]met... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00520-8 | Rattus norvegicus | 4 |
| - | 10.1016/0960-894X(95)00520-8 | Lymphocytoid cell line | 2 |
| 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 |
| 9888839 | 10.1021/jm9803626 | Human immunodeficiency virus type 1 protease | 1 |
| 9888839 | 10.1021/jm9803626 | MT2 | 1 |
| 9888839 | 10.1021/jm9803626 | Rattus norvegicus | 1 |
| 9925730 | 10.1021/jm980369n | Human immunodeficiency virus type 1 protease | 1 |
| - | 10.1016/0960-894X(95)00520-8 | Human immunodeficiency virus type 1 protease | 1 |
| - | 10.1016/0960-894X(95)00520-8 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine