Compound Detail
CHEMBL4585990
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Basic Information
| ChEMBL ID | CHEMBL4585990 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CPQKZLNBCUOHCW-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
346.5
MW (Da)
5.04
ALogP
2
HBA
1
HBD
36.1
PSA (Ų)
0.63
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.48
IC50 1 meas. best 7.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 8.48 | 8.48 | 3.3 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 7.88 | 7.88 | 13.3 | 1 |
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | Ki | 6.77 | 6.77 | 169.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 3.3 | nM | 8.48 | Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in human Jurkat cell ... | 30447434 |
| Acetylcholinesterase | IC50 | = | 13.3 | nM | 7.88 | Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrat... | 30447434 |
| 5-hydroxytryptamine receptor 4 | Ki | = | 169.0 | nM | 6.77 | Displacement of [3H]-GR113808 from recombinant human 5-HT4BR expressed in membra... | 30447434 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30447434 | 10.1016/j.ejmech.2018.10.064 | 5-hydroxytryptamine receptor 4 | 2 |
| 30447434 | 10.1016/j.ejmech.2018.10.064 | Acetylcholinesterase | 2 |
| 30447434 | 10.1016/j.ejmech.2018.10.064 | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine