Compound Detail
CHEMBL499752
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CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC4(CC[C@@]32C)OOC(C)(C)OO4)[C@@H]2CC[C@H]([C@H](C)CCC(=O)O)[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL499752 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFFLTSFHHILDEN-VZDSLEPXSA-N |
1
Targets
3
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
580.7
MW (Da)
5.57
ALogP
9
HBA
1
HBD
126.8
PSA (Ų)
0.31
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.44 | 7.33 | 36.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 36.04 | nM | 7.44 | Antimalarial activity against chloroquine and pyrimethamine-resistant Plasmodium... | 18550377 |
| Plasmodium falciparum | IC50 | = | 46.5 | nM | 7.33 | Antimalarial activity against chloroquine and pyrimethamine-sensitive Plasmodium... | 18550377 |
| Plasmodium falciparum | IC50 | = | 60.44 | nM | 7.22 | Antimalarial activity against mefloquine, chloroquine and quinine-resistant Plas... | 18550377 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18550377 | 10.1016/j.bmc.2008.05.017 | Plasmodium falciparum | 8 |
| 18550377 | 10.1016/j.bmc.2008.05.017 | Plasmodium berghei | 6 |
| 18550377 | 10.1016/j.bmc.2008.05.017 | NON-PROTEIN TARGET | 3 |
| 18550377 | 10.1016/j.bmc.2008.05.017 | Liver microsomes | 1 |
| 18550377 | 10.1016/j.bmc.2008.05.017 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine