Compound Detail
CHEMBL5271223
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CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(C(N)=O)cc1
Basic Information
| ChEMBL ID | CHEMBL5271223 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYMACSGLMLFUSD-GAYSTUHSSA-N |
2
Targets
4
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
575.7
MW (Da)
1.89
ALogP
8
HBA
3
HBD
157.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas.
EC50 1 meas. best 7.03
IC50 1 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.03 | 7.03 | 93.0 | 1 |
| Human immunodeficiency virus CHEMBL613758 | IC50 | 7.03 | 7.03 | 93.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 93.0 | nM | 7.03 | Antiviral activity against HIV1 LAI infected in human MT2 cells assessed as inhi... | 26799988 |
| Human immunodeficiency virus | IC50 | = | 93.0 | nM | 7.03 | Antiviral activity against HIV LAI infected in human MT-2 cells assessed as inhi... | 36738797 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26799988 | 10.1021/acs.jmedchem.5b01697 | Human immunodeficiency virus type 1 protease | 1 |
| 26799988 | 10.1021/acs.jmedchem.5b01697 | Human immunodeficiency virus 1 | 1 |
| 36738797 | 10.1016/j.bmcl.2023.129168 | Human immunodeficiency virus type 1 protease | 1 |
| 36738797 | 10.1016/j.bmcl.2023.129168 | Human immunodeficiency virus | 1 |
Data from ChEMBL 36 via Core Engine