Compound Detail
CHEMBL403306
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
CC(C)CN(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)O[C@@H]1C[C@@H]2CCO[C@@H]2C1)S(=O)(=O)c1ccc(CO)cc1
Basic Information
| ChEMBL ID | CHEMBL403306 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNXUZAOQXFTGTG-GOIXWRCSSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
592.8
MW (Da)
3.64
ALogP
8
HBA
3
HBD
125.4
PSA (Ų)
0.30
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.3
Ki 1 meas. best 10.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 10.54 | 10.54 | 0.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | Ki | = | 0.029 | nM | 10.54 | Inhibition of HIV1 protease dimerization in MT2 cells | 17635930 |
| Human immunodeficiency virus 1 | IC50 | = | 5.0 | nM | 8.3 | Antiviral activity against HIV1 LAI in MT2 cells | 17635930 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17635930 | 10.1074/jbc.m703938200 | Protease | 2 |
| 17635930 | 10.1074/jbc.m703938200 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine