Compound Detail
CHEMBL62994
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Basic Information
| ChEMBL ID | CHEMBL62994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRZHEKZOMMPQDG-UHFFFAOYSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
7.55
ALogP
2
HBA
0
HBD
8.2
PSA (Ų)
0.25
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.6
Ki 2 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.6 | 8.6 | 2.5 | 1 |
| Sigma 2 receptor CHEMBL613288 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL3602 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma 2 receptor | IC50 | = | 2.5 | nM | 8.6 | Binding affinity towards sigma receptor binding site 2 using [3H]DTG of whole ra... | 7783131 |
| Unchecked | Ki | = | 2.5 | nM | 8.6 | Binding affinity to sigma-2 opioid receptor (unknown origin) | 23734634 |
| Adrenergic receptor alpha-1 | IC50 | = | 350.0 | nM | 6.46 | Binding affinity towards Alpha-1 adrenergic receptor binding site using [3H]praz... | 7783131 |
| Sigma non-opioid intracellular receptor 1 | IC50 | = | 1200.0 | nM | 5.92 | Binding affinity towards sigma receptor binding site 1 using [3H](+)-pentazocine | 7783131 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 1200.0 | nM | 5.92 | Binding affinity to sigma-1 opioid receptor (unknown origin) | 23734634 |
| 5-hydroxytryptamine receptor 2A | IC50 | = | 3700.0 | nM | 5.43 | Binding affinity towards 5-hydroxytryptamine 2A receptor binding site using [3H]... | 7783131 |
| D(2) dopamine receptor | IC50 | = | 8000.0 | nM | 5.1 | 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 |
| 23734634 | 10.1021/jm301545c | Unchecked | 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 |
| 23734634 | 10.1021/jm301545c | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine