Compound Detail
CHEMBL500482
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COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)c([C@@H]4C(O)c5c(O)cc(O)cc5O[C@H]4c4ccc(O)cc4)c3O2)cc1
Basic Information
| ChEMBL ID | CHEMBL500482 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNZXBSSGLCCBPV-FEVFIROASA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
558.5
MW (Da)
4.88
ALogP
10
HBA
6
HBD
166.1
PSA (Ų)
0.20
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 4.55 | 4.55 | 28300.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.46 | 4.46 | 34700.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 6000.0 | nM | 5.22 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum Ghan... | 16562837 |
| Trypanosoma brucei brucei | IC50 | = | 28300.0 | nM | 4.55 | Antitrypanosomal activity against Trypanosoma brucei brucei | 16562837 |
| Trypanosoma cruzi | IC50 | = | 34700.0 | nM | 4.46 | Antitrypanosomal activity against Trypanosoma cruzi in mouse peritoneal macropha... | 16562837 |
| MRC5 | IC50 | = | 38000.0 | nM | 4.42 | Cytotoxicity against human MRC5 cells by alamar-blue assay | 16562837 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16562837 | 10.1021/np050406v | Trypanosoma brucei brucei | 1 |
| 16562837 | 10.1021/np050406v | Trypanosoma cruzi | 1 |
| 16562837 | 10.1021/np050406v | Leishmania infantum | 1 |
| 16562837 | 10.1021/np050406v | Plasmodium falciparum | 1 |
| 16562837 | 10.1021/np050406v | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine