Compound Detail
CHEMBL3747904
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Basic Information
| ChEMBL ID | CHEMBL3747904 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVTJBLMDJBZOAB-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
323.9
MW (Da)
5.40
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.56
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.42
Ki 1 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 6.35 | 6.35 | 446.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.29 | 5.29 | 5150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 446.0 | nM | 6.35 | Displacement of [3H]Nalpha-methylhistamine from human full length recombinant hi... | 27445168 |
| Acetylcholinesterase | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... | 27445168 |
| Cholinesterase | IC50 | = | 5150.0 | nM | 5.29 | Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate p... | 27445168 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27445168 | 10.1016/j.bmcl.2016.04.054 | Acetylcholinesterase | 1 |
| 27445168 | 10.1016/j.bmcl.2016.04.054 | Cholinesterase | 1 |
| 27445168 | 10.1016/j.bmcl.2016.04.054 | Histamine H3 receptor | 1 |
Data from ChEMBL 36 via Core Engine