Compound Detail
CHEMBL217366
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Basic Information
| ChEMBL ID | CHEMBL217366 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUVBGWMAORETGV-UHFFFAOYSA-N |
5
Targets
7
Activities
3
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
382.5
MW (Da)
5.27
ALogP
4
HBA
1
HBD
31.4
PSA (Ų)
0.49
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.43
EC50 2 meas. best 7.29
IC50 1 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 7.43 | 7.43 | 37.0 | 2 |
| Plasmodium falciparum CHEMBL364 | EC50 | 7.29 | 7.045 | 50.7 | 2 |
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 5.44 | 5.44 | 3600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-2C adrenergic receptor | Ki | = | 37.0 | nM | 7.43 | Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells | 17034141 |
| Alpha-2C adrenergic receptor | Ki | = | 36.98 | nM | 7.43 | Binding affinity to human cloned Alpha-2C adrenergic receptor | 21277656 |
| Plasmodium falciparum | EC50 | = | 50.7 | nM | 7.29 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
| Lysine-specific histone demethylase 1A | IC50 | = | 110.0 | nM | 6.96 | Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL... | 36913900 |
| Plasmodium falciparum | EC50 | = | 159.7 | nM | 6.8 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Alpha-2B adrenergic receptor | Ki | = | 1200.0 | nM | 5.92 | Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells | 17034141 |
| Alpha-2A adrenergic receptor | Ki | = | 3600.0 | nM | 5.44 | Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells | 17034141 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20485427 | 10.1038/nature09107 | Plasmodium falciparum | 4 |
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| 36913900 | 10.1016/j.ejmech.2023.115255 | Lysine-specific histone demethylase 1A | 2 |
| 17034141 | 10.1021/jm060262x | Alpha-2A adrenergic receptor | 1 |
| 17034141 | 10.1021/jm060262x | Alpha-2B adrenergic receptor | 1 |
| 17034141 | 10.1021/jm060262x | Alpha-2C adrenergic receptor | 1 |
| 20485427 | 10.1038/nature09107 | Unchecked | 1 |
| 20485427 | 10.1038/nature09107 | HepG2 | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Unchecked | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 1 |
| 21277656 | 10.1016/j.ejmech.2010.12.026 | Alpha-2C adrenergic receptor | 1 |
| 22096101 | 10.1126/science.1211936 | Plasmodium yoelii | 1 |
| - | 10.6019/CHEMBL3433997 | Solute carrier family 2, facilitated glucose transporter member 1 | 1 |
| - | 10.6019/CHEMBL3433997 | Hexose transporter 1 | 1 |
| - | 10.6019/CHEMBL3433997 | Glucose transporter | 1 |
Data from ChEMBL 36 via Core Engine