Compound Detail
CHEMBL406838
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CC(=O)OCCC[C@@H](C)[C@H]1CC[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(CCCCC1)OO5
Basic Information
| ChEMBL ID | CHEMBL406838 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QSFKUAPATIDDSN-LGPOXIGFSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
648.8
MW (Da)
6.97
ALogP
10
HBA
0
HBD
115.8
PSA (Ų)
0.12
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.93 | 7.8167 | 11.6 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 11.61 | nM | 7.93 | Antimalarial activity against Plasmodium falciparum W2 | 18330976 |
| Plasmodium falciparum | IC50 | = | 15.92 | nM | 7.8 | Antimalarial activity against Plasmodium falciparum D6 | 18330976 |
| Plasmodium falciparum | IC50 | = | 19.24 | nM | 7.72 | Antimalarial activity against multidrug-resistant Plasmodium falciparum TM91C235 | 18330976 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18330976 | 10.1021/jm701417a | Plasmodium falciparum | 6 |
Data from ChEMBL 36 via Core Engine