Compound Detail
CHEMBL186058
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CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCCCCN)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2
Basic Information
| ChEMBL ID | CHEMBL186058 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWNSHYKWAORHJT-JIPUOCAHSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
663.8
MW (Da)
2.64
ALogP
11
HBA
3
HBD
168.1
PSA (Ų)
0.23
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus CHEMBL613758 | IC50 | 7.85 | 7.74 | 14.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus | IC50 | = | 14.0 | nM | 7.85 | Inhibitory concentration against wild type Human immuno deficiency virus (EP13) ... | 15990305 |
| Human immunodeficiency virus | IC50 | = | 15.0 | nM | 7.82 | Inhibitory concentration against wild type Human immuno deficiency virus (HXB2) ... | 15990305 |
| Human immunodeficiency virus | IC50 | = | 28.0 | nM | 7.55 | Inhibitory concentration against wild type Human immuno deficiency virus (D54570... | 15990305 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15990305 | 10.1016/j.bmcl.2005.05.129 | Human immunodeficiency virus | 3 |
Data from ChEMBL 36 via Core Engine