Compound Detail
CHEMBL3589006
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CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@H](OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1
Basic Information
| ChEMBL ID | CHEMBL3589006 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LUOPZKZFPIQXAL-SBPFXFOVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
5.62
ALogP
5
HBA
1
HBD
89.9
PSA (Ų)
0.50
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 4.52 | 4.52 | 30500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 30500.0 | nM | 4.52 | Antiplasmodial activity against Plasmodium falciparum 3D7 assessed as reduction ... | 26063305 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26063305 | 10.1016/j.ejmech.2015.05.044 | ADMET | 3 |
| 26063305 | 10.1016/j.ejmech.2015.05.044 | Trypanosoma brucei brucei | 3 |
| 26063305 | 10.1016/j.ejmech.2015.05.044 | Plasmodium falciparum | 3 |
Data from ChEMBL 36 via Core Engine