Compound Detail
CHEMBL33647
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O=C1N(Cc2ccc3ccccc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2ccccc2c1
Basic Information
| ChEMBL ID | CHEMBL33647 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUYPJDFAKYXJEV-WESAGZJESA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
1
Known Names
Molecular Properties
606.8
MW (Da)
7.38
ALogP
3
HBA
2
HBD
64.0
PSA (Ų)
0.19
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 10.3 | 10.3 | 0.1 | 1 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 9.51 | 9.51 | 0.3 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | Ki | = | 0.05 | nM | 10.3 | Inhibition of HIV1 protease | 18578469 |
| Human immunodeficiency virus type 1 protease | Ki | = | 0.31 | nM | 9.51 | Binding affinity for HIV-1 protease enzyme was measured by using fluorescent pep... | 9554878 |
| Human immunodeficiency virus type 1 protease | Ki | = | 0.31 | nM | 9.51 | Inhibition of HIV-1 protease | 9925730 |
| Human immunodeficiency virus type 1 protease | Ki | = | 0.31 | nM | 9.51 | Inhibitory activity against HIV protease | 9632373 |
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 |
| 9925730 | 10.1021/jm980369n | Human immunodeficiency virus type 1 protease | 1 |
| 9632373 | 10.1021/jm980103g | Human immunodeficiency virus type 1 protease | 1 |
| 9632373 | 10.1021/jm980103g | MT2 | 1 |
| 12061879 | 10.1021/jm0105833 | Human immunodeficiency virus type 1 protease | 1 |
| 18578469 | 10.1021/jm800242q | Protease | 1 |
Data from ChEMBL 36 via Core Engine