Compound Detail
CHEMBL448338
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COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(C)n2)C1=O)C(C)(C)C)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL448338 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNMWIYCQWPWJMC-YQYWCZHNSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
743.0
MW (Da)
5.02
ALogP
7
HBA
4
HBD
153.2
PSA (Ų)
0.17
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.89 | 7.2333 | 13.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 13.0 | nM | 7.89 | Antiviral activity against wild-type HIV1 pNL4-3 infected in human MT4 cells aft... | 19323562 |
| Human immunodeficiency virus 1 | EC50 | = | 88.0 | nM | 7.06 | Antiviral activity against HIV1 bearing protease gene with A17 mutation infected... | 19323562 |
| Human immunodeficiency virus 1 | EC50 | = | 179.0 | nM | 6.75 | Antiviral activity against wild-type HIV1 pNL4-3 infected in human MT4 cells aft... | 19323562 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19323562 | 10.1021/jm900044w | Human immunodeficiency virus 1 | 4 |
| 19323562 | 10.1021/jm900044w | Liver microsomes | 3 |
| 19323562 | 10.1021/jm900044w | Rattus norvegicus | 1 |
| 19323562 | 10.1021/jm900044w | Serum | 1 |
Data from ChEMBL 36 via Core Engine