Compound Detail
CHEMBL217665
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Basic Information
| ChEMBL ID | CHEMBL217665 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RXXDJBWYJTWSKV-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
318.4
MW (Da)
3.73
ALogP
4
HBA
1
HBD
31.4
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.14
EC50 2 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 6.66 | 6.64 | 220.2 | 2 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 6.14 | 6.14 | 720.0 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 5.77 | 5.77 | 1698.2 | 2 |
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 5.42 | 5.42 | 3800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 220.2 | nM | 6.66 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
| Plasmodium falciparum | EC50 | = | 237.3 | nM | 6.62 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Alpha-2A adrenergic receptor | Ki | = | 720.0 | nM | 6.14 | Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells | 17034141 |
| Alpha-2C adrenergic receptor | Ki | = | 1700.0 | nM | 5.77 | Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells | 17034141 |
| Alpha-2C adrenergic receptor | Ki | = | 1698.24 | nM | 5.77 | Binding affinity to human cloned Alpha-2C adrenergic receptor | 21277656 |
| Alpha-2B adrenergic receptor | Ki | = | 3800.0 | nM | 5.42 | Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells | 17034141 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17034141 | 10.1021/jm060262x | Alpha-2A adrenergic receptor | 2 |
| 17034141 | 10.1021/jm060262x | Alpha-2B adrenergic receptor | 2 |
| 17034141 | 10.1021/jm060262x | Alpha-2C adrenergic receptor | 2 |
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| 18579783 | 10.1073/pnas.0802982105 | Unchecked | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 1 |
| 20643547 | 10.1016/j.bmcl.2010.06.107 | MAP kinase-activated protein kinase 2 | 1 |
| 21277656 | 10.1016/j.ejmech.2010.12.026 | Alpha-2C adrenergic receptor | 1 |
| 22096101 | 10.1126/science.1211936 | Plasmodium yoelii | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine