Compound Detail
CHEMBL466289
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Basic Information
| ChEMBL ID | CHEMBL466289 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXCUXQYCEDZXOJ-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
297.4
MW (Da)
3.85
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 9.74 | 9.74 | 0.2 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL3602 | Ki | 9.24 | 9.24 | 0.6 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.97 | 6.925 | 106.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 0.18 | nM | 9.74 | Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me... | 19394833 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 0.58 | nM | 9.24 | Displacement of (+)-[3H]pentazocine from rat brain sigma1 receptor by competitiv... | 23566245 |
| Unchecked | Ki | = | 106.0 | nM | 6.97 | Displacement of [3H]-1,3-di-o-tolylguanidine from rat liver sigma2 receptor by c... | 23566245 |
| Unchecked | Ki | = | 131.0 | nM | 6.88 | Displacement of [3H]di-o-tolylguanidine from sigma 2 receptor in rat liver homog... | 19394833 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19394833 | 10.1016/j.bmc.2009.03.060 | Cytochrome P450 1A2 | 4 |
| 19394833 | 10.1016/j.bmc.2009.03.060 | Cytochrome P450 2B6 | 4 |
| 19394833 | 10.1016/j.bmc.2009.03.060 | Cytochrome P450 2C8 | 4 |
| 19394833 | 10.1016/j.bmc.2009.03.060 | Cytochrome P450 2C9 | 4 |
| 19394833 | 10.1016/j.bmc.2009.03.060 | Cytochrome P450 2C19 | 4 |
| 19394833 | 10.1016/j.bmc.2009.03.060 | Cytochrome P450 2D6 | 4 |
| 19394833 | 10.1016/j.bmc.2009.03.060 | Cytochrome P450 3A4 | 4 |
| 19394833 | 10.1016/j.bmc.2009.03.060 | Unchecked | 2 |
| 23566245 | 10.1021/jm301734g | Unchecked | 2 |
| 19394833 | 10.1016/j.bmc.2009.03.060 | Sigma non-opioid intracellular receptor 1 | 1 |
| 19394833 | 10.1016/j.bmc.2009.03.060 | Liver microsomes | 1 |
| 23566245 | 10.1021/jm301734g | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine