Compound Detail
CHEMBL312788
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CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)[C@@H]1CCOC1
Basic Information
| ChEMBL ID | CHEMBL312788 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPWJMZNJZWAWDA-DRNYJLRZSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
683.9
MW (Da)
4.25
ALogP
7
HBA
4
HBD
132.9
PSA (Ų)
0.24
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 8.27 | 8.27 | 5.4 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 5.37 | nM | 8.27 | Inhibitory activity against HIV-1 protease. | 9526559 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 5.4 | nM | 8.27 | Tested for inhibitory concentration against HIV-1 protease | 8360874 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 5.4 | nM | 8.27 | Inhibition of HIV-1 protease was determined in vitro | 7830273 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8360874 | 10.1021/jm00068a006 | Human immunodeficiency virus type 1 protease | 2 |
| 9526559 | 10.1021/jm970535b | Human immunodeficiency virus type 1 protease | 1 |
| 7830273 | 10.1021/jm00002a012 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine