Compound Detail
CHEMBL554628
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Basic Information
| ChEMBL ID | CHEMBL554628 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RBCQHVXRKSYKML-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1195461 |
| Active Moiety | CHEMBL1195461 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
503.4
MW (Da)
5.53
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.38
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 8.84 | 8.84 | 1.4 | 1 |
| Sigma 2 receptor CHEMBL613288 | Ki | 7.28 | 7.28 | 52.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 7.26 | 7.26 | 55.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.26 | 7.26 | 55.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 1.44 | nM | 8.84 | Affinity at sigma-1 site by inhibition of [3H](+)-pentazocine (PENT) binding in ... | 8027978 |
| Sigma 2 receptor | Ki | = | 52.0 | nM | 7.28 | The compound was evaluated for affinity at sigma-2 site by inhibition of [3H]1,3... | 8027978 |
| Unchecked | Ki | = | 55.0 | nM | 7.26 | Binding affinity for sigma-1 site over dopamine (D2) receptor in rat using [3H]s... | 8027978 |
| D(2) dopamine receptor | Ki | = | 55.0 | nM | 7.26 | Iodo derivative shows a potent sigma binding ligand, had some affinity for D2 si... | 8027978 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8027978 | 10.1021/jm00039a008 | Unchecked | 2 |
| 8027978 | 10.1021/jm00039a008 | Sigma non-opioid intracellular receptor 1 | 1 |
| 8027978 | 10.1021/jm00039a008 | Sigma 2 receptor | 1 |
| 8027978 | 10.1021/jm00039a008 | Glutamate NMDA receptor | 1 |
| 8027978 | 10.1021/jm00039a008 | Opioid receptor | 1 |
| 8027978 | 10.1021/jm00039a008 | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine