Compound Detail
CHEMBL442971
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COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)CC(C)C)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL442971 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRCUIJWVVVGQPP-LSBIRFPWSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
596.8
MW (Da)
3.27
ALogP
7
HBA
5
HBD
140.2
PSA (Ų)
0.22
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.75
Ki 1 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 8.17 | 8.17 | 6.8 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | Ki | = | 6.8 | nM | 8.17 | Inhibition of HIV1 protease expressed in Escherichia coli | 18215014 |
| Human immunodeficiency virus 1 | EC50 | = | 1800.0 | nM | 5.75 | Antiviral activity against HIV1 in MT4 cells by XTT assay | 18215014 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18215014 | 10.1021/jm070680h | Protease | 1 |
| 18215014 | 10.1021/jm070680h | Human immunodeficiency virus 1 | 1 |
| 18215014 | 10.1021/jm070680h | MT4 | 1 |
Data from ChEMBL 36 via Core Engine