Compound Detail
CHEMBL423181
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Basic Information
| ChEMBL ID | CHEMBL423181 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQYILSGYILZXMS-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
351.5
MW (Da)
3.41
ALogP
4
HBA
0
HBD
28.6
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.8
EC50 2 meas. best 8.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 9.8 | 9.8 | 0.2 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 9.8 | 9.8 | 0.2 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | EC50 | 8.45 | 8.065 | 3.5 | 2 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 6.93 | 6.93 | 117.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 5.76 | 5.76 | 1730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.16 | nM | 9.8 | Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal mem... | 11728188 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.16 | nM | 9.8 | Agonist activity at human 5-HT1A receptor expressed in human HeLa cell membranes... | 26081758 |
| 5-hydroxytryptamine receptor 1A | EC50 | = | 3.548 | nM | 8.45 | Agonist activity at human 5-HT1A receptor expressed in CHO cells after 90 mins b... | 26081758 |
| 5-hydroxytryptamine receptor 1A | EC50 | = | 20.89 | nM | 7.68 | Agonist activity at human 5-HT1A receptor expressed in CHO cells assessed as inh... | 26081758 |
| Adrenergic receptor alpha-1 | Ki | = | 117.0 | nM | 6.93 | Binding affinity towards alpha-1 adrenergic receptor in rat cortical membranes | 11728188 |
| D(2) dopamine receptor | Ki | = | 1730.0 | nM | 5.76 | Binding affinity towards dopamine receptor D2 in rat striatal membranes | 11728188 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26081758 | 10.1016/j.bmc.2015.05.042 | 5-hydroxytryptamine receptor 1A | 6 |
| 11728188 | 10.1021/jm010866v | 5-hydroxytryptamine receptor 1A | 1 |
| 11728188 | 10.1021/jm010866v | D(2) dopamine receptor | 1 |
| 11728188 | 10.1021/jm010866v | Adrenergic receptor alpha-1 | 1 |
| 11728188 | 10.1021/jm010866v | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine