Compound Detail
CHEMBL222818
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CCN(CCCCCC(=O)Nc1ccc(Cc2ccc(NC(=O)CCCCCN(CC)Cc3ccccc3OC)cc2)cc1)Cc1ccccc1OC.O=C(O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL222818 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MARKCGVJXJFZHT-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1182219 |
| Active Moiety | CHEMBL1182219 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
721.0
MW (Da)
9.34
ALogP
6
HBA
2
HBD
83.1
PSA (Ų)
0.07
QED
2
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 7.2 | 7.2 | 63.1 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.74 | 5.74 | 1819.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 63.1 | nM | 7.2 | Inhibition of human recombinant AChE | 15588084 |
| Cholinesterase | IC50 | = | 1819.7 | nM | 5.74 | Inhibition of human recombinant BChE | 15588084 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15588084 | 10.1021/jm0494366 | Acetylcholinesterase | 2 |
| 15588084 | 10.1021/jm0494366 | Cholinesterase | 1 |
| 15588084 | 10.1021/jm0494366 | Cholinesterases; ACHE & BCHE | 1 |
| 15588084 | 10.1021/jm0494366 | Muscarinic acetylcholine receptor M2 | 1 |
Data from ChEMBL 36 via Core Engine