Compound Detail
CHEMBL13122
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CN(C)Cc1ccc(CSCCNc2cc(NCCSCc3ccc(CN(C)C)o3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
Basic Information
| ChEMBL ID | CHEMBL13122 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OVYGDFDMZNYEGZ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
592.7
MW (Da)
5.50
ALogP
12
HBA
2
HBD
143.1
PSA (Ų)
0.11
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL3733 | IC50 | 6.31 | 6.31 | 490.0 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL3197 | IC50 | 6.23 | 6.23 | 590.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 25.0 | nM | 7.6 | The compound was evaluated for the inhibition human of Butyrylcholinesterase | 1552502 |
| Acetylcholinesterase | IC50 | = | 28.0 | nM | 7.55 | The compound was evaluated for the inhibition of human Acetylcholinesterase | 1552502 |
| Muscarinic acetylcholine receptor M1 | IC50 | = | 490.0 | nM | 6.31 | Compound was evaluated for the competitive inhibition of [3H]pirenzepine binding... | 1552502 |
| Muscarinic acetylcholine receptor M2 | IC50 | = | 590.0 | nM | 6.23 | Compound was evaluated for the competitive inhibition of [3H]methylscopolamine b... | 1552502 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1552502 | 10.1021/jm00084a015 | Cholinesterase | 2 |
| 1552502 | 10.1021/jm00084a015 | Muscarinic acetylcholine receptor M2 | 2 |
| 1552502 | 10.1021/jm00084a015 | Mus musculus | 2 |
| 1552502 | 10.1021/jm00084a015 | Acetylcholinesterase | 1 |
| 1552502 | 10.1021/jm00084a015 | Muscarinic acetylcholine receptor M1 | 1 |
| 1552502 | 10.1021/jm00084a015 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine