Compound Detail
CHEMBL4475205
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Basic Information
| ChEMBL ID | CHEMBL4475205 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JYRHSSRVHVHKHL-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
433.6
MW (Da)
6.44
ALogP
4
HBA
0
HBD
42.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.1
Ki 1 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 7.22 | 7.22 | 60.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.96 | 5.96 | 1090.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 60.0 | nM | 7.22 | Displacement of [3H]-N-alpha-methylhistamine from human histamine H3 receptor st... | 31669851 |
| Acetylcholinesterase | IC50 | = | 800.0 | nM | 6.1 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... | 31669851 |
| Cholinesterase | IC50 | = | 1090.0 | nM | 5.96 | Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pre... | 31669851 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31669851 | 10.1016/j.ejmech.2019.111785 | Acetylcholinesterase | 2 |
| 31669851 | 10.1016/j.ejmech.2019.111785 | Cholinesterase | 2 |
| 31669851 | 10.1016/j.ejmech.2019.111785 | Histamine H3 receptor | 1 |
Data from ChEMBL 36 via Core Engine