Compound Detail
CHEMBL4868597
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Basic Information
| ChEMBL ID | CHEMBL4868597 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFRQMIJNSWPORL-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
479.6
MW (Da)
3.65
ALogP
7
HBA
2
HBD
81.6
PSA (Ų)
0.30
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.68
Ki 1 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 8.46 | 8.46 | 3.5 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.68 | 5.68 | 2071.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 | Ki | = | 3.5 | nM | 8.46 | Displacement of [3H]-LSD from human 5HT6R expressed in CHO-K1 cell membranes inc... | 34461507 |
| Cholinesterase | IC50 | = | 2071.0 | nM | 5.68 | Inhibition of equine serum BuChE using butyrylthiocholine as substrate incubated... | 34461507 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34461507 | 10.1016/j.ejmech.2021.113783 | Amyloid-beta precursor protein | 2 |
| 34461507 | 10.1016/j.ejmech.2021.113783 | 5-hydroxytryptamine receptor 6 | 1 |
| 34461507 | 10.1016/j.ejmech.2021.113783 | Cholinesterase | 1 |
| 34461507 | 10.1016/j.ejmech.2021.113783 | Acetylcholinesterase | 1 |
| 34461507 | 10.1016/j.ejmech.2021.113783 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine