Compound Detail
CHEMBL600053
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Basic Information
| ChEMBL ID | CHEMBL600053 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKYSPAJPVPEZOE-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
283.4
MW (Da)
2.40
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.92
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.86 | 7.325 | 1.4 | 2 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 5.64 | 5.64 | 2280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 1.39 | nM | 8.86 | Selectivity, ratio of Ki for sigma 1 to Ki for sigma 2 | 19954972 |
| Unchecked | Ki | = | 1642.0 | nM | 5.79 | Binding affinity to sigma 2 receptor | 19954972 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 2280.0 | nM | 5.64 | Binding affinity to sigma 1 receptor | 19954972 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19954972 | 10.1016/j.bmcl.2009.11.019 | Unchecked | 5 |
| 19954972 | 10.1016/j.bmcl.2009.11.019 | Sodium-dependent dopamine transporter | 2 |
| 19954972 | 10.1016/j.bmcl.2009.11.019 | Alpha-2C adrenergic receptor | 2 |
| 19954972 | 10.1016/j.bmcl.2009.11.019 | Sodium-dependent noradrenaline transporter | 1 |
| 19954972 | 10.1016/j.bmcl.2009.11.019 | 5-hydroxytryptamine receptor 5A | 1 |
| 19954972 | 10.1016/j.bmcl.2009.11.019 | Alpha-2B adrenergic receptor | 1 |
| 19954972 | 10.1016/j.bmcl.2009.11.019 | Alpha-2A adrenergic receptor | 1 |
| 19954972 | 10.1016/j.bmcl.2009.11.019 | Alpha-1B adrenergic receptor | 1 |
| 19954972 | 10.1016/j.bmcl.2009.11.019 | Alpha-1A adrenergic receptor | 1 |
| 19954972 | 10.1016/j.bmcl.2009.11.019 | 5-hydroxytryptamine receptor 7 | 1 |
| 19954972 | 10.1016/j.bmcl.2009.11.019 | 5-hydroxytryptamine receptor 6 | 1 |
| 19954972 | 10.1016/j.bmcl.2009.11.019 | Sigma non-opioid intracellular receptor 1 | 1 |
| 19954972 | 10.1016/j.bmcl.2009.11.019 | 5-hydroxytryptamine receptor 1A | 1 |
| 19954972 | 10.1016/j.bmcl.2009.11.019 | 5-hydroxytryptamine receptor 1B | 1 |
| 19954972 | 10.1016/j.bmcl.2009.11.019 | 5-hydroxytryptamine receptor 1D | 1 |
| 19954972 | 10.1016/j.bmcl.2009.11.019 | 5-hydroxytryptamine receptor 1E | 1 |
| 19954972 | 10.1016/j.bmcl.2009.11.019 | 5-hydroxytryptamine receptor 2A | 1 |
| 19954972 | 10.1016/j.bmcl.2009.11.019 | 5-hydroxytryptamine receptor 2B | 1 |
| 19954972 | 10.1016/j.bmcl.2009.11.019 | 5-hydroxytryptamine receptor 2C | 1 |
| 19954972 | 10.1016/j.bmcl.2009.11.019 | 5-hydroxytryptamine receptor 3A | 1 |
Data from ChEMBL 36 via Core Engine