Compound Detail
CHEMBL319408
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O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)O[C@H]1CCOC1
Basic Information
| ChEMBL ID | CHEMBL319408 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKJPLBXKJRGYRL-NKGNNZHESA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
558.7
MW (Da)
3.50
ALogP
6
HBA
4
HBD
117.1
PSA (Ų)
0.29
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 10.22 | 10.22 | 0.1 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.06 | nM | 10.22 | Compound was tested for inhibitory activity against Human immunodeficiency virus... | - |
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.06026 | nM | 10.22 | Inhibitory activity against HIV-1 protease. | 9526559 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.05998 | nM | 10.22 | Inhibition of HIV-1 protease was determined in vitro | 7830273 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8423600 | 10.1021/jm00054a015 | Human immunodeficiency virus type 1 protease | 2 |
| - | 10.1016/0960-894X(94)80025-1 | Human immunodeficiency virus type 1 protease | 1 |
| 9526559 | 10.1021/jm970535b | Human immunodeficiency virus type 1 protease | 1 |
| 7830273 | 10.1021/jm00002a012 | Human immunodeficiency virus type 1 protease | 1 |
| 19323561 | 10.1021/jm900064c | Protease | 1 |
| 19323561 | 10.1021/jm900064c | Human immunodeficiency virus 1 | 1 |
| 32686940 | 10.1021/acs.jmedchem.0c00530 | Human immunodeficiency virus 1 | 1 |
| 32686940 | 10.1021/acs.jmedchem.0c00530 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine