Compound Detail
CHEMBL1651160
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CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1
Basic Information
| ChEMBL ID | CHEMBL1651160 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NUWMLVHSFCJAQZ-UIPNDDLNSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
561.7
MW (Da)
2.77
ALogP
8
HBA
3
HBD
140.4
PSA (Ų)
0.36
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.19
Ki 1 meas. best 11.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 11.0 | 11.0 | 0.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 8.19 | 8.19 | 6.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | Ki | = | 0.01 | nM | 11.0 | Inhibition of HIV1 protease | 21194227 |
| Human immunodeficiency virus 1 | IC50 | = | 6.5 | nM | 8.19 | Antiviral activity against HIV1 LAI infected in human MT2 cells assessed as inhi... | 21194227 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21194227 | 10.1021/jm1012787 | Protease | 1 |
| 21194227 | 10.1021/jm1012787 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine