Compound Detail
CHEMBL3605639
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
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OC[C@H](N)[C@H]32)cc1
Basic Information
| ChEMBL ID | CHEMBL3605639 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMDFINYEJULCAJ-HNXVLALESA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
577.7
MW (Da)
1.74
ALogP
9
HBA
3
HBD
149.7
PSA (Ų)
0.34
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.32
Ki 1 meas. best 9.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 9.28 | 9.28 | 0.5 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 7.32 | 7.32 | 48.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | Ki | = | 0.53 | nM | 9.28 | Inhibition of HIV1 protease | 26306007 |
| Human immunodeficiency virus 1 | IC50 | = | 48.0 | nM | 7.32 | Antiviral activity against HIV1 LAI infected in human MT2 cells | 26306007 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26306007 | 10.1021/acs.jmedchem.5b00900 | Human immunodeficiency virus 1 | 1 |
| 26306007 | 10.1021/acs.jmedchem.5b00900 | Protease | 1 |
Data from ChEMBL 36 via Core Engine