Compound Detail
CHEMBL3416997
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Basic Information
| ChEMBL ID | CHEMBL3416997 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVCAJCVHBUZCNX-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
407.0
MW (Da)
5.58
ALogP
4
HBA
1
HBD
55.6
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.24
Ki 2 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | Ki | 8.41 | 8.41 | 3.9 | 1 |
| 5-hydroxytryptamine receptor 4 CHEMBL5017 | Ki | 8.41 | 8.41 | 3.9 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 7.24 | 7.24 | 57.0 | 2 |
| Cholinesterase CHEMBL5763 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 | Ki | = | 3.9 | nM | 8.41 | Displacement of [3H]GR113808 from 5-HT4R in guinea pig brain membranes incubated... | 25793650 |
| 5-hydroxytryptamine receptor 4 | Ki | = | 3.9 | nM | 8.41 | Competition Assay: Prior to these competition studies, a series of saturation cu... | - |
| Acetylcholinesterase | IC50 | = | 57.0 | nM | 7.24 | Inhibition of human erythrocyte AChE pre-incubated for 5 mins before acetylthioc... | 25793650 |
| Acetylcholinesterase | IC50 | = | 57.0 | nM | 7.24 | Inhibition Assay: Acetylcholinesterase extracted from human erythrocytes (buffer... | - |
| Cholinesterase | IC50 | = | 4000.0 | nM | 5.4 | 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 | 5-hydroxytryptamine receptor 4 | 4 |
| 25793650 | 10.1021/acs.jmedchem.5b00115 | Acetylcholinesterase | 2 |
| 25793650 | 10.1021/acs.jmedchem.5b00115 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine