Compound Detail
CHEMBL36581
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Nc1[nH]nc2ccc(CN3C(=O)N(Cc4ccccc4)[C@H](CCc4ccccc4)[C@@H](O)[C@H]3Cc3ccccc3)cc12
Basic Information
| ChEMBL ID | CHEMBL36581 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QYRBHDADFBLWJR-XWHIBYANSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
545.7
MW (Da)
5.56
ALogP
4
HBA
3
HBD
98.5
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 9.55 | 9.55 | 0.3 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.28 | nM | 9.55 | Inhibition constant of HIV protease inhibitors | 9888839 |
| Human immunodeficiency virus type 1 protease | Ki | = | 0.2818 | nM | 9.55 | Inhibitory activity against HIV-1 protease | 11831910 |
| Human immunodeficiency virus type 1 protease | Ki | = | 0.2805 | nM | 9.55 | Inhibitory activity of compound against HIV-1 aspartyl protease. | 12419382 |
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 |
| 12419382 | 10.1016/s0960-894x(02)00741-2 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine