Compound Detail
CHEMBL279586
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Basic Information
| ChEMBL ID | CHEMBL279586 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTKJETUJAPZSQR-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
351.5
MW (Da)
4.45
ALogP
2
HBA
1
HBD
22.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma 2 receptor CHEMBL613288 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL3602 | IC50 | 8.25 | 8.25 | 5.6 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma 2 receptor | IC50 | = | 1.3 | nM | 8.89 | Binding affinity towards sigma receptor binding site 2 using [3H]DTG of whole ra... | 7783131 |
| Sigma non-opioid intracellular receptor 1 | IC50 | = | 5.6 | nM | 8.25 | Binding affinity towards sigma receptor binding site 1 using [3H](+)-pentazocine | 7783131 |
| Adrenergic receptor alpha-1 | IC50 | = | 12.0 | nM | 7.92 | Binding affinity towards Alpha-1 adrenergic receptor binding site using [3H]praz... | 7783131 |
| 5-hydroxytryptamine receptor 2A | IC50 | = | 14.0 | nM | 7.85 | Binding affinity towards 5-hydroxytryptamine 2A receptor binding site using [3H]... | 7783131 |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 37.0 | nM | 7.43 | Binding affinity towards 5-hydroxytryptamine 1A receptor binding site using [3H]... | 7783131 |
| D(2) dopamine receptor | IC50 | = | 180.0 | nM | 6.75 | Binding affinity towards Dopamine receptor D2 binding site using [3H]spiroperido... | 7783131 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7783131 | 10.1021/jm00011a019 | Sigma non-opioid intracellular receptor 1 | 2 |
| 7783131 | 10.1021/jm00011a019 | Sigma 2 receptor | 1 |
| 7783131 | 10.1021/jm00011a019 | 5-hydroxytryptamine receptor 1A | 1 |
| 7783131 | 10.1021/jm00011a019 | 5-hydroxytryptamine receptor 2A | 1 |
| 7783131 | 10.1021/jm00011a019 | D(2) dopamine receptor | 1 |
| 7783131 | 10.1021/jm00011a019 | Adrenergic receptor alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine