Compound Detail
CHEMBL316973
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Basic Information
| ChEMBL ID | CHEMBL316973 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWLYGKHENDIOMW-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
380.4
MW (Da)
3.50
ALogP
8
HBA
1
HBD
114.7
PSA (Ų)
0.38
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.7
Ki 2 meas. best 6.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL3197 | Ki | 6.06 | 5.49 | 870.0 | 2 |
| Muscarinic acetylcholine receptor M1 CHEMBL3733 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL309 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 200.0 | nM | 6.7 | In vitro inhibition of human acetylcholinesterase. | 1507203 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 870.0 | nM | 6.06 | Ability to displace [3H]oxotremorine ([3H]-OXO-M) from mouse cerebral cortex | 1507203 |
| Muscarinic acetylcholine receptor M1 | IC50 | = | 1400.0 | nM | 5.85 | Binding affinity against mouse muscarinic acetylcholine receptor M1 using cerebr... | 1507203 |
| Cholinesterase | IC50 | = | 1800.0 | nM | 5.75 | In vitro inhibition of human butryl cholinesterase. | 1507203 |
| Muscarinic acetylcholine receptor M2 | IC50 | = | 5700.0 | nM | 5.24 | Inhibition of [3H]N-methylscopolamine to rat muscarinic acetylcholine receptor M... | 1507203 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 12000.0 | nM | 4.92 | Ability to displace [3H]methylscopolamine ([3H]NMS) from mouse cerebral cortex | 1507203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1507203 | 10.1021/jm00095a008 | Mus musculus | 5 |
| 1507203 | 10.1021/jm00095a008 | Muscarinic acetylcholine receptor M2 | 4 |
| 1507203 | 10.1021/jm00095a008 | Acetylcholinesterase | 1 |
| 1507203 | 10.1021/jm00095a008 | Cholinesterase | 1 |
| 1507203 | 10.1021/jm00095a008 | Muscarinic acetylcholine receptor M1 | 1 |
| 1507203 | 10.1021/jm00095a008 | Rattus norvegicus | 1 |
| 1507203 | 10.1021/jm00095a008 | Cholinesterases; ACHE & BCHE | 1 |
| 1507203 | 10.1021/jm00095a008 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine