Compound Detail
CHEMBL60139
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Basic Information
| ChEMBL ID | CHEMBL60139 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXDKXXVEKGJMFE-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
527.5
MW (Da)
5.20
ALogP
5
HBA
1
HBD
60.0
PSA (Ų)
0.39
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma 2 receptor CHEMBL613288 | Ki | 7.75 | 7.75 | 17.6 | 1 |
| D(3) dopamine receptor CHEMBL3138 | Ki | 6.97 | 6.97 | 106.5 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 6.13 | 6.13 | 741.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 5.94 | 5.94 | 1159.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma 2 receptor | Ki | = | 17.6 | nM | 7.75 | Inhibition of [3H](+)-DTG binding to Sigma opioid receptor (type 2) of rat liver... | 14684327 |
| D(3) dopamine receptor | Ki | = | 106.5 | nM | 6.97 | Binding affinity at dopamine receptor D3 on Sf9 cells by [125I]IABN displacement... | 14684327 |
| D(2) dopamine receptor | Ki | = | 741.0 | nM | 6.13 | Binding affinity at dopamine receptor D2 on Sf9 cells by [125I]IABN displacement... | 14684327 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 1159.0 | nM | 5.94 | Inhibition of [3H](+)-pentazocine binding to Sigma opioid receptor of guiena pig... | 14684327 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | Sigma non-opioid intracellular receptor 1 | 1 |
| 14684327 | 10.1016/j.bmcl.2003.09.083 | Sigma 2 receptor | 1 |
Data from ChEMBL 36 via Core Engine