Compound Detail
CHEMBL4100548
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
COc1ccc2c(c1)COC/C=C/CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
Basic Information
| ChEMBL ID | CHEMBL4100548 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QIACGJXLDUDGBD-GUPVDAMASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
644.8
MW (Da)
3.79
ALogP
9
HBA
2
HBD
132.9
PSA (Ų)
0.41
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 9.26 | 9.26 | 0.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.55 | nM | 9.26 | Inhibition of HIV-1 protease using fluorogenic substrate by fluorescence assay | 28958624 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28958624 | 10.1016/j.bmcl.2017.09.003 | Human immunodeficiency virus 1 | 1 |
| 28958624 | 10.1016/j.bmcl.2017.09.003 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine