Compound Detail
CHEMBL543412
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Basic Information
| ChEMBL ID | CHEMBL543412 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QLZIAKMYJFJBKA-UHFFFAOYSA-N |
| Parent Compound | CHEMBL42228 |
| Active Moiety | CHEMBL42228 |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
275.4
MW (Da)
3.52
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.0
IC50 1 meas. best 5.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL3465 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Serotonin 2 (5-HT2) receptor CHEMBL2095200 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Serotonin 2 (5-HT2) receptor CHEMBL2096671 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.79 | 5.79 | 1630.0 | 1 |
| D(2) dopamine receptor CHEMBL3427 | IC50 | 5.79 | 5.79 | 1630.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 10.0 | nM | 8.0 | In vitro binding affinity for the mouse sigma opioid receptor | 1360026 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 10.0 | nM | 8.0 | Binding affinity for sigma receptor of guinea pig whole brain using [3H]-SKF- 10... | 7905926 |
| Serotonin 2 (5-HT2) receptor | Ki | = | 15.0 | nM | 7.82 | In vitro binding affinity for serotonin 5-hydroxytryptamine (5-HT) 2 receptors | 1360026 |
| Serotonin 2 (5-HT2) receptor | Ki | = | 15.0 | nM | 7.82 | Binding affinity for serotonin 5-hydroxytryptamine 2 receptor using [3H]ketanser... | 7905926 |
| D(2) dopamine receptor | IC50 | = | 1630.0 | nM | 5.79 | In vitro binding affinity towards dopamine receptor D2 | 1360026 |
| D(2) dopamine receptor | Ki | = | 1630.0 | nM | 5.79 | Binding affinity for dopamine D2 receptor using [3H]spiperone in guinea pig stri... | 7905926 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1360026 | 10.1021/jm00101a012 | Rattus norvegicus | 3 |
| 1360026 | 10.1021/jm00101a012 | Mus musculus | 2 |
| 7905926 | 10.1021/jm00029a008 | Mus musculus | 2 |
| 1360026 | 10.1021/jm00101a012 | Sigma non-opioid intracellular receptor 1 | 1 |
| 1360026 | 10.1021/jm00101a012 | D(2) dopamine receptor | 1 |
| 1360026 | 10.1021/jm00101a012 | D(1A) dopamine receptor | 1 |
| 1360026 | 10.1021/jm00101a012 | Serotonin 2 (5-HT2) receptor | 1 |
| 7905926 | 10.1021/jm00029a008 | Sigma non-opioid intracellular receptor 1 | 1 |
| 7905926 | 10.1021/jm00029a008 | D(2) dopamine receptor | 1 |
| 7905926 | 10.1021/jm00029a008 | Serotonin 2 (5-HT2) receptor | 1 |
| 7905926 | 10.1021/jm00029a008 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine