Compound Detail
CHEMBL114510
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Basic Information
| ChEMBL ID | CHEMBL114510 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SLEQRFMTAWGXRG-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
204.3
MW (Da)
2.22
ALogP
2
HBA
0
HBD
6.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 7.13 | 7.13 | 74.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.33 | 6.315 | 470.0 | 2 |
| Amine oxidase [flavin-containing] A CHEMBL3358 | Ki | 4.33 | 4.33 | 46773.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 74.0 | nM | 7.13 | Binding affinity towards sigma receptor in guinea pig brain membranes using [3H]... | 1662725 |
| D(2) dopamine receptor | Ki | = | 470.0 | nM | 6.33 | Displacement of [3H]7-OH-DPAT from human D2S receptor high affinity site express... | 23353756 |
| D(2) dopamine receptor | Ki | = | 501.19 | nM | 6.3 | Displacement of [3H]7-OH-DPAT from human D2S receptor high affinity site express... | 23353756 |
| Amine oxidase [flavin-containing] A | Ki | = | 46773.51 | nM | 4.33 | Displacement of [3H]-Ro 41-1049 from MAO-A receptor in rat cerebral cortex | 22385498 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22385498 | 10.1021/jm201692d | Rattus norvegicus | 2 |
| 23353756 | 10.1016/j.ejmech.2012.12.031 | D(2) dopamine receptor | 2 |
| 1662725 | 10.1021/jm00116a003 | Sigma non-opioid intracellular receptor 1 | 1 |
| 19121584 | 10.1016/j.bmc.2008.12.015 | No relevant target | 1 |
| 22385498 | 10.1021/jm201692d | Amine oxidase [flavin-containing] A | 1 |
| 22385498 | 10.1021/jm201692d | Amine oxidase [flavin-containing] B | 1 |
| 23353756 | 10.1016/j.ejmech.2012.12.031 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine