Compound Detail
CHEMBL64176
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Basic Information
| ChEMBL ID | CHEMBL64176 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GSHZYENJHIPEJJ-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
479.4
MW (Da)
3.27
ALogP
6
HBA
1
HBD
69.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.79 | 7.79 | 16.4 | 1 |
| Sigma 2 receptor CHEMBL613288 | Ki | 7.79 | 7.79 | 16.4 | 1 |
| D(3) dopamine receptor CHEMBL3138 | Ki | 7.67 | 7.67 | 21.4 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 6.58 | 6.58 | 265.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 6.15 | 6.15 | 714.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 5.53 | 5.53 | 2932.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma 2 receptor | Ki | = | 16.4 | nM | 7.79 | Inhibition of [3H](+)-DTG binding to Sigma opioid receptor (type 2) of rat liver... | 14684327 |
| Unchecked | Ki | = | 16.4 | nM | 7.79 | Binding affinity to sigma-2 opioid receptor (unknown origin) | 23734634 |
| D(3) dopamine receptor | Ki | = | 21.4 | nM | 7.67 | Binding affinity at dopamine receptor D3 on Sf9 cells by [125I]IABN displacement... | 14684327 |
| D(4) dopamine receptor | Ki | = | 265.0 | nM | 6.58 | Binding affinity for human dopamine receptor D4 using [125I]IABN as radioligand | 14684327 |
| D(2) dopamine receptor | Ki | = | 714.0 | nM | 6.15 | Binding affinity at dopamine receptor D2 on Sf9 cells by [125I]IABN displacement... | 14684327 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 2932.0 | nM | 5.53 | Inhibition of [3H](+)-pentazocine binding to Sigma opioid receptor of guiena pig... | 14684327 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 2932.0 | nM | 5.53 | Binding affinity to sigma-1 opioid receptor (unknown origin) | 23734634 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23734634 | 10.1021/jm301545c | Unchecked | 2 |
| 14684327 | 10.1016/j.bmcl.2003.09.083 | D(2) dopamine receptor | 1 |
| 14684327 | 10.1016/j.bmcl.2003.09.083 | D(3) dopamine receptor | 1 |
| 14684327 | 10.1016/j.bmcl.2003.09.083 | Dopamine receptor D2 and D3 | 1 |
| 14684327 | 10.1016/j.bmcl.2003.09.083 | D(4) dopamine receptor | 1 |
| 14684327 | 10.1016/j.bmcl.2003.09.083 | Sigma non-opioid intracellular receptor 1 | 1 |
| 14684327 | 10.1016/j.bmcl.2003.09.083 | Sigma 2 receptor | 1 |
| 14684327 | 10.1016/j.bmcl.2003.09.083 | Dopamine receptors; D3 & D4 | 1 |
| 23734634 | 10.1021/jm301545c | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine