Compound Detail
CHEMBL416964
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N/C(=N\O)c1cc(CN2C(=O)N[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)ccc1F
Basic Information
| ChEMBL ID | CHEMBL416964 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CQSGSDFMSJPVGT-UBFVSLLYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
3.42
ALogP
4
HBA
4
HBD
111.2
PSA (Ų)
0.17
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.85 | 8.85 | 1.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 1.4 | nM | 8.85 | Inhibition constant of HIV protease inhibitors | 9888839 |
| Human immunodeficiency virus type 1 protease | Ki | = | 1.413 | nM | 8.85 | Inhibitory activity against HIV-1 protease | 11831910 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9888839 | 10.1021/jm9803626 | Human immunodeficiency virus type 1 protease | 1 |
| 9888839 | 10.1021/jm9803626 | MT2 | 1 |
| 11831910 | 10.1021/jm010417v | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine