Compound Detail
CHEMBL4292477
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4292477 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IWMNPLRLJRDNCG-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
3.41
ALogP
5
HBA
2
HBD
88.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.39
Ki 3 meas. best 8.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 8.84 | 8.84 | 1.4 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
| Acetylcholinesterase CHEMBL220 | Ki | 7.21 | 7.21 | 62.0 | 1 |
| Sigma intracellular receptor 2 CHEMBL4105864 | Ki | 6.38 | 6.38 | 421.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 4.54 | 4.54 | 28900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 1.45 | nM | 8.84 | Displacement of (+)-[3H]pentazocine from guinea pig brain membrane sigma1 recept... | 30025348 |
| Acetylcholinesterase | IC50 | = | 41.0 | nM | 7.39 | Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthioc... | 30025348 |
| Acetylcholinesterase | Ki | = | 62.0 | nM | 7.21 | Inhibition of recombinant human AChE expressed in HEK293 cells using varying lev... | 30025348 |
| Sigma intracellular receptor 2 | Ki | = | 421.0 | nM | 6.38 | Displacement of [3H]DTG from sigma2 receptor in rat liver membranes by liquid sc... | 30025348 |
| Cholinesterase | IC50 | = | 4300.0 | nM | 5.37 | Inhibition of human serum BuChE using butyrylthiocholine as substrate pretreated... | 30025348 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 28900.0 | nM | 4.54 | Inhibition of human 5-lipoxygenase using arachidonic acid as substrate pretreate... | 30025348 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30025348 | 10.1016/j.ejmech.2018.07.026 | Acetylcholinesterase | 2 |
| 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 | Cholinesterase | 1 |
| 30025348 | 10.1016/j.ejmech.2018.07.026 | Polyunsaturated fatty acid 5-lipoxygenase | 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