Compound Detail
CHEMBL5284691
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C[C@H]1[C@@H](OCC(CO[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)=NO)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Basic Information
| ChEMBL ID | CHEMBL5284691 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKPNOTUVUHTGBI-YRMPQYJJSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
637.8
MW (Da)
5.27
ALogP
12
HBA
1
HBD
124.9
PSA (Ų)
0.18
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.0 | 7.93 | 9.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 9.9 | nM | 8.0 | Antimalarial activity against Plasmodium falciparum W2 | 33508479 |
| Plasmodium falciparum | IC50 | = | 13.8 | nM | 7.86 | Antimalarial activity against Plasmodium falciparum D6 | 33508479 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33508479 | 10.1016/j.ejmech.2021.113193 | Plasmodium falciparum | 2 |
| 33508479 | 10.1016/j.ejmech.2021.113193 | Plasmodium berghei | 1 |
Data from ChEMBL 36 via Core Engine