Compound Detail
CHEMBL321605
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Basic Information
| ChEMBL ID | CHEMBL321605 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJCKCTODZPQSKT-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
410.5
MW (Da)
2.79
ALogP
10
HBA
3
HBD
152.7
PSA (Ų)
0.22
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.12
Ki 2 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 7.12 | 7.12 | 76.0 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL3197 | Ki | 5.96 | 5.44 | 1100.0 | 2 |
| Muscarinic acetylcholine receptor M1 CHEMBL3733 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL309 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 76.0 | nM | 7.12 | In vitro inhibition of human acetylcholinesterase. | 1507203 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 1100.0 | nM | 5.96 | Ability to displace [3H]oxotremorine ([3H]-OXO-M) from mouse cerebral cortex | 1507203 |
| Muscarinic acetylcholine receptor M1 | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of [3H]pirenzepine binding to mouse muscarinic acetylcholine receptor... | 1507203 |
| Muscarinic acetylcholine receptor M2 | IC50 | = | 4700.0 | nM | 5.33 | Inhibition of [3H]N-methylscopolamine to rat muscarinic acetylcholine receptor M... | 1507203 |
| Cholinesterase | IC50 | = | 5100.0 | nM | 5.29 | In vitro inhibition of human butryl cholinesterase. | 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