Compound Detail
CHEMBL3084847
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COC(=O)CCC(C)C1CC[C@H]2[C@@H]3[C@H](OC(C)=O)C[C@@H]4CC5(CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C)OOC1(CC(C)CCC1C(C)C)OO5
Basic Information
| ChEMBL ID | CHEMBL3084847 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GVEWMTYYJNQRSH-PQQJKFERSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
690.9
MW (Da)
7.71
ALogP
10
HBA
0
HBD
115.8
PSA (Ų)
0.15
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.13 | 6.97 | 73.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 73.24 | nM | 7.13 | In vitro inhibitory activity against chloroquine-resistant Plasmodium falciparum... | 12139444 |
| Plasmodium falciparum | IC50 | = | 154.36 | nM | 6.81 | In vitro inhibitory activity against chloroquine-sensitive Plasmodium falciparum... | 12139444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12139444 | 10.1021/jm020891g | Plasmodium falciparum | 2 |
Data from ChEMBL 36 via Core Engine