Compound Detail
CHEMBL428695
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Basic Information
| ChEMBL ID | CHEMBL428695 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WFJNHVWTKZUUTR-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
296.4
MW (Da)
3.39
ALogP
3
HBA
1
HBD
36.4
PSA (Ų)
0.94
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.8
EC50 2 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 6.52 | 6.36 | 299.4 | 2 |
| Cytochrome P450 2D6 CHEMBL289 | Ki | 5.8 | 5.6167 | 1600.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 299.4 | nM | 6.52 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
| Plasmodium falciparum | EC50 | = | 627.0 | nM | 6.2 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Cytochrome P450 2D6 | Ki | = | 1600.0 | nM | 5.8 | Inhibition of 1'-hydroxybufuralol formation by human liver microsomes | 8487254 |
| Cytochrome P450 2D6 | Ki | = | 2800.0 | nM | 5.55 | Inhibition of 1'-hydroxybufuralol formation by human liver microsomes | 8487254 |
| Cytochrome P450 2D6 | Ki | = | 3200.0 | nM | 5.5 | Inhibition of 1'-hydroxybufuralol formation by human liver microsomes | 8487254 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8487254 | 10.1021/jm00061a004 | Cytochrome P450 2D6 | 3 |
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| 18579783 | 10.1073/pnas.0802982105 | Unchecked | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 1 |
| 22096101 | 10.1126/science.1211936 | Plasmodium yoelii | 1 |
Data from ChEMBL 36 via Core Engine