Compound Detail
CHEMBL3417008
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Basic Information
| ChEMBL ID | CHEMBL3417008 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FQTXEUSQQPBRJW-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
394.9
MW (Da)
4.38
ALogP
5
HBA
1
HBD
64.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.57
Ki 2 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| 5-hydroxytryptamine receptor 4 CHEMBL5017 | Ki | 9.02 | 9.02 | 0.9 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.57 | 5.57 | 2720.0 | 2 |
| Cholinesterase CHEMBL5763 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 | Ki | = | 0.9 | nM | 9.05 | Competition Assay: Prior to these competition studies, a series of saturation cu... | - |
| 5-hydroxytryptamine receptor 4 | Ki | = | 0.95 | nM | 9.02 | Displacement of [3H]GR113808 from 5-HT4R in guinea pig brain membranes incubated... | 25793650 |
| Acetylcholinesterase | IC50 | = | 2720.0 | nM | 5.57 | Inhibition of human erythrocyte AChE pre-incubated for 5 mins before acetylthioc... | 25793650 |
| Acetylcholinesterase | IC50 | = | 2720.0 | nM | 5.57 | Inhibition Assay: Acetylcholinesterase extracted from human erythrocytes (buffer... | - |
| Cholinesterase | IC50 | = | 4100.0 | nM | 5.39 | 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