Compound Detail
CHEMBL4291296
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Basic Information
| ChEMBL ID | CHEMBL4291296 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QSZSCUZHHCRPOC-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
406.5
MW (Da)
3.53
ALogP
5
HBA
2
HBD
82.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.04
Ki 2 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 7.38 | 7.38 | 42.1 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 7.04 | 7.04 | 91.0 | 1 |
| Sigma intracellular receptor 2 CHEMBL4105864 | Ki | 6.46 | 6.46 | 345.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.41 | 4.41 | 39300.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.29 | 4.29 | 51200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 42.1 | nM | 7.38 | Displacement of (+)-[3H]pentazocine from guinea pig brain membrane sigma1 recept... | 30025348 |
| Acetylcholinesterase | IC50 | = | 91.0 | nM | 7.04 | Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthioc... | 30025348 |
| Sigma intracellular receptor 2 | Ki | = | 345.0 | nM | 6.46 | Displacement of [3H]DTG from sigma2 receptor in rat liver membranes by liquid sc... | 30025348 |
| Amine oxidase [flavin-containing] A | IC50 | = | 39300.0 | nM | 4.41 | Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI inse... | 30025348 |
| Amine oxidase [flavin-containing] B | IC50 | = | 51200.0 | nM | 4.29 | Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI inse... | 30025348 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30025348 | 10.1016/j.ejmech.2018.07.026 | SH-SY5Y | 4 |
| 30025348 | 10.1016/j.ejmech.2018.07.026 | Unchecked | 2 |
| 30025348 | 10.1016/j.ejmech.2018.07.026 | No relevant target | 2 |
| 30025348 | 10.1016/j.ejmech.2018.07.026 | Polyunsaturated fatty acid 5-lipoxygenase | 2 |
| 30025348 | 10.1016/j.ejmech.2018.07.026 | Cholinesterase | 1 |
| 30025348 | 10.1016/j.ejmech.2018.07.026 | Acetylcholinesterase | 1 |
| 30025348 | 10.1016/j.ejmech.2018.07.026 | Amine oxidase [flavin-containing] A | 1 |
| 30025348 | 10.1016/j.ejmech.2018.07.026 | Amine oxidase [flavin-containing] B | 1 |
| 30025348 | 10.1016/j.ejmech.2018.07.026 | Sigma non-opioid intracellular receptor 1 | 1 |
| 30025348 | 10.1016/j.ejmech.2018.07.026 | Sigma intracellular receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine