Compound Detail
CHEMBL5265760
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C/C=C(\C)C(=O)O[C@@H]1CC([C@@H](O)C2=CC3OC(=O)C4=C3[C@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@H](OC(=O)/C(C)=C/C)C4)=C2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL5265760 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTJKTGVROMBMDM-HLZPQDLISA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
702.8
MW (Da)
3.49
ALogP
12
HBA
1
HBD
168.8
PSA (Ų)
0.19
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense CHEMBL612348 | EC50 | 5.35 | 5.35 | 4500.0 | 1 |
| Leishmania donovani CHEMBL367 | EC50 | 4.99 | 4.99 | 10200.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | EC50 | 4.52 | 4.52 | 30300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense | EC50 | = | 4500.0 | nM | 5.35 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei rhodesi... | 30234295 |
| Leishmania donovani | EC50 | = | 10200.0 | nM | 4.99 | Antileishmanial activity against amastigote form of Leishmania donovani assessed... | 30234295 |
| Trypanosoma cruzi | EC50 | = | 30300.0 | nM | 4.52 | Antitrypanosomal activity against intracellular Trypanosoma cruzi amastigote ass... | 30234295 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30234295 | 10.1021/acs.jnatprod.8b00159 | Trypanosoma brucei rhodesiense | 1 |
| 30234295 | 10.1021/acs.jnatprod.8b00159 | Leishmania donovani | 1 |
| 30234295 | 10.1021/acs.jnatprod.8b00159 | Trypanosoma cruzi | 1 |
Data from ChEMBL 36 via Core Engine