Compound Detail
CHEMBL55888
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CO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL55888 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTIBUXMYKQAMNK-ADKBGLCOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
842.8
MW (Da)
4.13
ALogP
18
HBA
8
HBD
285.5
PSA (Ų)
0.04
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 4.05 | 4.05 | 89600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 89600.0 | nM | 4.05 | 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 |
Data from ChEMBL 36 via Core Engine