Compound Detail
CHEMBL42618
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Basic Information
| ChEMBL ID | CHEMBL42618 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKSMNIPCJNWJND-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
460.4
MW (Da)
5.76
ALogP
4
HBA
1
HBD
45.2
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.86
EC50 1 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 8.86 | 8.86 | 1.4 | 2 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | EC50 | 8.24 | 8.24 | 5.8 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 6.76 | 6.76 | 173.8 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 6.54 | 6.54 | 288.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 1.38 | nM | 8.86 | Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement... | 9836623 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 1.38 | nM | 8.86 | Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H... | 10229633 |
| 5-hydroxytryptamine receptor 1A | EC50 | = | 5.754 | nM | 8.24 | In vitro effective concentration required to inhibit forskolin-stimulated cAMP l... | 10229633 |
| Adrenergic receptor alpha-1 | Ki | = | 173.78 | nM | 6.76 | Binding affinity towards Alpha-1 adrenergic receptor using prazosin as a radioli... | 10229633 |
| D(2) dopamine receptor | Ki | = | 288.4 | nM | 6.54 | Binding affinity towards Dopamine receptor D2 in rat striatum using YM-09151-2 a... | 10229633 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10229633 | 10.1021/jm9806906 | Rattus norvegicus | 3 |
| 10229633 | 10.1021/jm9806906 | 5-hydroxytryptamine receptor 1A | 2 |
| 9836623 | 10.1021/jm9804329 | 5-hydroxytryptamine receptor 1A | 1 |
| 10229633 | 10.1021/jm9806906 | D(2) dopamine receptor | 1 |
| 10229633 | 10.1021/jm9806906 | Adrenergic receptor alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine