Compound Detail
CHEMBL544516
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Basic Information
| ChEMBL ID | CHEMBL544516 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQPZPXMXRCAWNE-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1193154 |
| Active Moiety | CHEMBL1193154 |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
377.5
MW (Da)
4.92
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Sigma 2 receptor CHEMBL613288 | Ki | 7.28 | 7.28 | 52.3 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL276 | Ki | 6.77 | 6.77 | 170.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.96 | 5.635 | 1100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 3.95 | nM | 8.4 | Affinity at sigma-1 site by inhibition of [3H](+)-pentazocine (PENT) binding in ... | 8027978 |
| Sigma 2 receptor | Ki | = | 52.3 | nM | 7.28 | The compound was evaluated for affinity at sigma-2 site by inhibition of [3H]1,3... | 8027978 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 170.0 | nM | 6.77 | Binding affinity was measured as selectivity for sigma-1 site over muscarinic (M... | 8027978 |
| Unchecked | Ki | = | 1100.0 | nM | 5.96 | Binding affinity for sigma-1 site over dopamine (D2) receptor in rat using [3H]s... | 8027978 |
| Unchecked | Ki | = | 4900.0 | nM | 5.31 | Binding affinity for sigma-1 site over dopamine receptor D1 in rat using [3H]SCH... | 8027978 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8027978 | 10.1021/jm00039a008 | Unchecked | 2 |
| 8027978 | 10.1021/jm00039a008 | Glutamate NMDA receptor | 2 |
| 8027978 | 10.1021/jm00039a008 | Sigma non-opioid intracellular receptor 1 | 1 |
| 8027978 | 10.1021/jm00039a008 | Sigma 2 receptor | 1 |
| 8027978 | 10.1021/jm00039a008 | Muscarinic acetylcholine receptor M1 | 1 |
| 8027978 | 10.1021/jm00039a008 | Muscarinic acetylcholine receptor M2 | 1 |
| 8027978 | 10.1021/jm00039a008 | Opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine