Compound Detail
CHEMBL54027
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Basic Information
| ChEMBL ID | CHEMBL54027 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBWREVQKLWMQCO-CQSZACIVSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
417.4
MW (Da)
4.36
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| Sigma 2 receptor CHEMBL613288 | Ki | 7.82 | 7.82 | 15.3 | 1 |
| D(3) dopamine receptor CHEMBL3138 | Ki | 7.12 | 7.12 | 75.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 6.55 | 6.55 | 283.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 0.7 | nM | 9.15 | Binding affinity for sigma-1 receptor measured on guinea pig brain membranes usi... | 11356115 |
| Sigma 2 receptor | Ki | = | 15.3 | nM | 7.82 | Binding affinity for sigma-2 receptor measured on rat liver membranes using [3H]... | 11356115 |
| D(3) dopamine receptor | Ki | = | 75.0 | nM | 7.12 | Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]IAB... | 11356115 |
| D(2) dopamine receptor | Ki | = | 283.0 | nM | 6.55 | Binding affinity for dopamine receptor D2 long expressed in Sf9 cells using [125... | 11356115 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11356115 | 10.1021/jm0100077 | D(2) dopamine receptor | 1 |
| 11356115 | 10.1021/jm0100077 | D(3) dopamine receptor | 1 |
| 11356115 | 10.1021/jm0100077 | Sigma non-opioid intracellular receptor 1 | 1 |
| 11356115 | 10.1021/jm0100077 | Sigma 2 receptor | 1 |
| 11356115 | 10.1021/jm0100077 | Dopamine receptor D2 and D3 | 1 |
Data from ChEMBL 36 via Core Engine