Compound Detail
CHEMBL107673
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CN(C)Cc1ccc(CSCCNc2cc(NCc3cccnc3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
Basic Information
| ChEMBL ID | CHEMBL107673 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMIVJPRSJCLQCG-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
4.51
ALogP
10
HBA
2
HBD
139.6
PSA (Ų)
0.20
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL3733 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL309 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 310.0 | nM | 6.51 | In vitro inhibition of human acetylcholinesterase. | 1507203 |
| Muscarinic acetylcholine receptor M1 | IC50 | = | 380.0 | nM | 6.42 | Inhibition of [3H]pirenzepine binding to mouse muscarinic acetylcholine receptor... | 1507203 |
| Muscarinic acetylcholine receptor M2 | IC50 | = | 400.0 | nM | 6.4 | Inhibition of [3H]N-methylscopolamine to rat muscarinic acetylcholine receptor M... | 1507203 |
| Cholinesterase | IC50 | = | 6100.0 | nM | 5.21 | In vitro inhibition of human butryl cholinesterase. | 1507203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | Muscarinic acetylcholine receptor M2 | 1 |
| 1507203 | 10.1021/jm00095a008 | Rattus norvegicus | 1 |
| 1507203 | 10.1021/jm00095a008 | Mus musculus | 1 |
| 1507203 | 10.1021/jm00095a008 | Cholinesterases; ACHE & BCHE | 1 |
| 1507203 | 10.1021/jm00095a008 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine