Compound Detail
CHEMBL339112
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CNC(=O)C(NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)NC(C(=O)NC)[C@@H](C)O)[C@H](C)O
Basic Information
| ChEMBL ID | CHEMBL339112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTZYFBWFVPRBKP-YBEFOJTISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
618.7
MW (Da)
-1.90
ALogP
10
HBA
8
HBD
215.8
PSA (Ų)
0.10
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 500.0 | nM | 6.3 | Inhibitory activity against purified HIV-1 protease expressed in Escherichia col... | 9748353 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9748353 | 10.1021/jm970777b | Human immunodeficiency virus type 1 protease | 2 |
Data from ChEMBL 36 via Core Engine