Compound Detail
CHEMBL3417006
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Basic Information
| ChEMBL ID | CHEMBL3417006 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CSNVRKSBTKHYQD-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
395.0
MW (Da)
5.04
ALogP
4
HBA
2
HBD
58.7
PSA (Ų)
0.64
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.99
Ki 1 meas. best 6.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 CHEMBL5017 | Ki | 6.91 | 6.91 | 122.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.99 | 5.99 | 1030.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.44 | 5.44 | 3640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 | Ki | = | 122.0 | nM | 6.91 | Displacement of [3H]GR113808 from 5-HT4R in guinea pig brain membranes incubated... | 25793650 |
| Acetylcholinesterase | IC50 | = | 1030.0 | nM | 5.99 | Inhibition of human erythrocyte AChE pre-incubated for 5 mins before acetylthioc... | 25793650 |
| Cholinesterase | IC50 | = | 3640.0 | nM | 5.44 | Inhibition of equine serum BuChE pre-incubated for 5 mins before butyrylthiochol... | 25793650 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25793650 | 10.1021/acs.jmedchem.5b00115 | Acetylcholinesterase | 1 |
| 25793650 | 10.1021/acs.jmedchem.5b00115 | Cholinesterase | 1 |
| 25793650 | 10.1021/acs.jmedchem.5b00115 | 5-hydroxytryptamine receptor 4 | 1 |
Data from ChEMBL 36 via Core Engine