Compound Detail
CHEMBL418300
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COC1O[C@H](CO)[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL418300 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTEMCUTWDFVNEF-VZDZYFQOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
498.4
MW (Da)
-0.60
ALogP
14
HBA
8
HBD
232.9
PSA (Ų)
0.18
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 5400.0 | nM | 5.27 | Inhibitory activity against HIV-1 integrase | 10969990 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10969990 | 10.1016/s0960-894x(00)00355-3 | Human immunodeficiency virus type 1 integrase | 1 |
| 16005221 | 10.1016/j.bmcl.2005.06.037 | Candida albicans | 1 |
| 16005221 | 10.1016/j.bmcl.2005.06.037 | Nakaseomyces glabratus | 1 |
| 16005221 | 10.1016/j.bmcl.2005.06.037 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine