Compound Detail
CHEMBL5282979
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C[C@H]1C(=O)O[C@@H]2O[C@]3(C)CC[C@H]4N(Cc5ccc(OCCN6CCOCC6)cc5)CC[C@@H]1[C@@]24OO3
Basic Information
| ChEMBL ID | CHEMBL5282979 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBZHPXREOZMQMD-DXPHBWRTSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
488.6
MW (Da)
2.33
ALogP
9
HBA
0
HBD
78.9
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.75 | 7.615 | 18.0 | 2 |
| MRC5 CHEMBL614181 | IC50 | 4.45 | 4.45 | 35572.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 18.0 | nM | 7.75 | Antimalarial activity against chloroquine sensitive Plasmodium falciparum FCR-3 | 33508479 |
| Plasmodium falciparum | IC50 | = | 33.0 | nM | 7.48 | Antimalarial activity against Plasmodium falciparum K1 | 33508479 |
| MRC5 | IC50 | = | 35572.0 | nM | 4.45 | Cytotoxicity against human MRC5 cells | 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 |
| 33508479 | 10.1016/j.ejmech.2021.113193 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine