Compound Detail
CHEMBL4171883
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COc1cc([C@@H]2Oc3c(OC)cc(/C=C/COC(=O)CC(C)C)cc3[C@H]2COC(=O)CC(C)C)ccc1O
Basic Information
| ChEMBL ID | CHEMBL4171883 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HZUKVQHPHZPOEM-PLVUCCGMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
526.6
MW (Da)
5.82
ALogP
8
HBA
1
HBD
100.5
PSA (Ų)
0.35
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma congolense CHEMBL4296607 | IC50 | 4.87 | 4.87 | 13400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma congolense | IC50 | = | 13400.0 | nM | 4.87 | Trypanocidal activity against bloodstream form of Trypanosoma congolense IL3000 ... | 30896183 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29738243 | 10.1021/acs.jnatprod.8b00135 | Plasmodium falciparum | 1 |
| 29738243 | 10.1021/acs.jnatprod.8b00135 | A2780 | 1 |
| 30896183 | 10.1021/acs.jnatprod.8b00670 | Trypanosoma congolense | 1 |
Data from ChEMBL 36 via Core Engine