Compound Detail
CHEMBL573887
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
CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL573887 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZNNJZGVQVNHCM-CDNLURBZSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
633.7
MW (Da)
1.54
ALogP
8
HBA
6
HBD
166.4
PSA (Ų)
0.15
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.85
Ki 2 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 9.7 | 9.7 | 0.2 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.85 | 6.54 | 140.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | Ki | = | 0.2 | nM | 9.7 | Inhibition of HIV1 recombinant protease by fluorometric assay | 19926360 |
| Protease | Ki | = | 0.2 | nM | 9.7 | Inhibition of HIV1 protease | 19926360 |
| Human immunodeficiency virus 1 | EC50 | = | 140.0 | nM | 6.85 | Antiviral activity against HIV1 3B bearing wild type protease infected in human ... | 19926360 |
| Human immunodeficiency virus 1 | EC50 | = | 140.0 | nM | 6.85 | Antiviral activity against HIV1 | 19926360 |
| Human immunodeficiency virus 1 | EC50 | = | 1200.0 | nM | 5.92 | Antiviral activity against HIV1 3B bearing protease with M46I, V82F and I84V mut... | 19926360 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19926360 | 10.1016/j.ejmech.2009.09.038 | Human immunodeficiency virus 1 | 4 |
| 19926360 | 10.1016/j.ejmech.2009.09.038 | Protease | 2 |
| 19926360 | 10.1016/j.ejmech.2009.09.038 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine