Compound Detail
CHEMBL79561
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Basic Information
| ChEMBL ID | CHEMBL79561 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILKQRUVBTOCMJS-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
419.5
MW (Da)
4.20
ALogP
3
HBA
2
HBD
71.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 8.68 | 8.68 | 2.1 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 7.0 | 7.0 | 101.0 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 6.89 | 6.89 | 130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 1.6 | nM | 8.8 | In vitro binding affinity towards serotonin transporter using [3H]citalopram as ... | 15109634 |
| D(2) dopamine receptor | Ki | = | 2.1 | nM | 8.68 | Binding affinity determined against dopamine receptor D2 in rat caudate membrane... | 15109634 |
| Adrenergic receptor alpha-1 | Ki | = | 101.0 | nM | 7.0 | Binding affinity determined against alpha-1 adrenergic receptor in rat cortex me... | 15109634 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 130.0 | nM | 6.89 | Binding affinity towards human 5-hydroxytryptamine 1D receptor in L-M(tk-) cells... | 15109634 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15109634 | 10.1016/j.bmcl.2004.03.003 | 5-hydroxytryptamine receptor 1D | 1 |
| 15109634 | 10.1016/j.bmcl.2004.03.003 | 5-hydroxytryptamine receptor 1B | 1 |
| 15109634 | 10.1016/j.bmcl.2004.03.003 | Sodium-dependent serotonin transporter | 1 |
| 15109634 | 10.1016/j.bmcl.2004.03.003 | Adrenergic receptor alpha-1 | 1 |
| 15109634 | 10.1016/j.bmcl.2004.03.003 | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine