Compound Detail
CHEMBL545216
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Basic Information
| ChEMBL ID | CHEMBL545216 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FKKNHABPQMDPNU-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1193754 |
| Active Moiety | CHEMBL1193754 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
426.0
MW (Da)
5.96
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 8.82 | 8.82 | 1.5 | 1 |
| Sigma 2 receptor CHEMBL613288 | Ki | 8.36 | 8.36 | 4.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 1.51 | nM | 8.82 | Affinity at sigma-1 site by inhibition of [3H](+)-pentazocine (PENT) binding in ... | 8027978 |
| Sigma 2 receptor | Ki | = | 4.41 | nM | 8.36 | The compound was evaluated for affinity at sigma-2 site by inhibition of [3H]1,3... | 8027978 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8027978 | 10.1021/jm00039a008 | Sigma non-opioid intracellular receptor 1 | 1 |
| 8027978 | 10.1021/jm00039a008 | Sigma 2 receptor | 1 |
Data from ChEMBL 36 via Core Engine