Compound Detail
CHEMBL69731
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C1N(Cc2ccccc2)[C@H](CCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](CCc2ccccc2)N1Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL69731 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LCUWRKGCTXXCBV-WZJLIZBTSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
534.7
MW (Da)
5.85
ALogP
3
HBA
2
HBD
64.0
PSA (Ų)
0.27
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.67
IC50 1 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 6.67 | 6.585 | 214.0 | 2 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 214.0 | nM | 6.67 | Binding affinity against HIV-1 protease | 9083477 |
| Human immunodeficiency virus type 1 protease | Ki | = | 320.0 | nM | 6.5 | Inhibitory activity against HIV protease | 8667359 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 4000.0 | nM | 5.4 | Inhibition concentration against HIV-1 protease | 9083477 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9083477 | 10.1021/jm960728j | Human immunodeficiency virus type 1 protease | 3 |
| 8667359 | 10.1021/jm960083n | Human immunodeficiency virus type 1 protease | 1 |
| 8667359 | 10.1021/jm960083n | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine