Compound Detail
CHEMBL505029
BREVICUSPISAPONIN 2 Enter ChEMBL ID:
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C[C@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(CO)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
Basic Information
| ChEMBL ID | CHEMBL505029 |
| Name | BREVICUSPISAPONIN 2 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNZRYRAKIFSXJY-RNXSOLSLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
636.8
MW (Da)
2.61
ALogP
9
HBA
7
HBD
177.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei | IC50 | = | 16000.0 | nM | 4.8 | Antitrypanosomal activity against Trypanosoma brucei S427 by microdilution metho... | 15497942 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15497942 | 10.1021/np040059+ | Trypanosoma cruzi | 1 |
| 15497942 | 10.1021/np040059+ | Trypanosoma brucei | 1 |
Data from ChEMBL 36 via Core Engine