Compound Detail
CHEMBL2403401
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CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)[C@@]1(CC=C(C)C)C(=O)C(C(=O)c1ccc(OCc3ccccc3)c(OCc3ccccc3)c1)=C2O
Basic Information
| ChEMBL ID | CHEMBL2403401 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MJYSDBJLXKQPLU-OVJWRVHMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
783.1
MW (Da)
12.81
ALogP
6
HBA
1
HBD
89.9
PSA (Ų)
0.06
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.49 | 5.49 | 3230.0 | 1 |
| Vero CHEMBL391 | IC50 | 4.49 | 4.49 | 32650.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | IC50 | = | 3230.0 | nM | 5.49 | Antitrypanosomal activity against bloodstream stage of Trypanosoma brucei brucei... | 23727538 |
| Vero | IC50 | = | 32650.0 | nM | 4.49 | Cytotoxicity against african green monkey Vero cells assessed as growth inhibiti... | 23727538 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23727538 | 10.1016/j.ejmech.2013.04.066 | Trypanosoma brucei brucei | 4 |
| 23727538 | 10.1016/j.ejmech.2013.04.066 | Plasmodium falciparum | 3 |
| 23727538 | 10.1016/j.ejmech.2013.04.066 | NON-PROTEIN TARGET | 2 |
| 23727538 | 10.1016/j.ejmech.2013.04.066 | Leishmania donovani | 1 |
| 23727538 | 10.1016/j.ejmech.2013.04.066 | Vero | 1 |
Data from ChEMBL 36 via Core Engine