Compound Detail
CHEMBL5182907
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COC(=O)CC[C@@H](C)[C@H]1CCC2C3CC[C@@H]4CC5(CC[C@]4(C)C3C[C@H](OC(C)=O)[C@@]21C)OOC(C)(C)OO5
Basic Information
| ChEMBL ID | CHEMBL5182907 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZKVRNHISCEKCM-JOZLAGMMSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
536.7
MW (Da)
6.12
ALogP
8
HBA
0
HBD
89.5
PSA (Ų)
0.31
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.52
IC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 8.52 | 7.7 | 3.0 | 2 |
| Plasmodium falciparum CHEMBL364 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 3.0 | nM | 8.52 | Antimalarial activity against chloroquine resistant Plasmodium falciparum K1 inf... | 33131885 |
| Plasmodium falciparum | IC50 | = | 3.0 | nM | 8.52 | Antimalarial activity against Plasmodium falciparum K1 | 33508479 |
| Plasmodium falciparum | EC50 | = | 131.0 | nM | 6.88 | Antimalarial activity against chloroquine sensitive Plasmodium falciparum T96 in... | 33131885 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33131885 | 10.1016/j.ejmech.2020.112955 | Plasmodium falciparum | 2 |
| 33508479 | 10.1016/j.ejmech.2021.113193 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine