Compound Detail
CHEMBL3349211
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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(CCC(C(C)(C)C)CC1)OO5
Basic Information
| ChEMBL ID | CHEMBL3349211 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSWHWOUNGHFRGZ-VLNOQPSXSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
690.9
MW (Da)
7.86
ALogP
10
HBA
0
HBD
115.8
PSA (Ų)
0.15
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.56 | 7.275 | 27.8 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 27.77 | nM | 7.56 | In vitro inhibitory activity against chloroquine-resistant Plasmodium falciparum... | 12139444 |
| Plasmodium falciparum | IC50 | = | 51.87 | nM | 7.29 | In vitro inhibitory activity against chloroquine-sensitive Plasmodium falciparum... | 12139444 |
| Plasmodium falciparum | IC50 | = | 52.73 | nM | 7.28 | In vitro inhibitory activity against chloroquine-resistant Plasmodium falciparum... | 12139444 |
| Plasmodium falciparum | IC50 | = | 107.48 | nM | 6.97 | In vitro inhibitory activity against chloroquine-sensitive Plasmodium falciparum... | 12139444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12139444 | 10.1021/jm020891g | Plasmodium falciparum | 4 |
Data from ChEMBL 36 via Core Engine