Compound Detail
CHEMBL4587287
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COc1cc([C@@H](O)[C@@H](COC(=O)CC(C)C)Oc2ccc(/C=C/COC(=O)CC(C)C)cc2OC)ccc1O
Basic Information
| ChEMBL ID | CHEMBL4587287 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BNPCIGKUSXWQMX-FQTWUVKASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
544.6
MW (Da)
5.08
ALogP
9
HBA
2
HBD
120.8
PSA (Ų)
0.30
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma congolense CHEMBL4296607 | IC50 | 4.76 | 4.76 | 17400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma congolense | IC50 | = | 17400.0 | nM | 4.76 | Trypanocidal activity against bloodstream form of Trypanosoma congolense IL3000 ... | 30896183 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30896183 | 10.1021/acs.jnatprod.8b00670 | Trypanosoma congolense | 1 |
Data from ChEMBL 36 via Core Engine