Compound Detail
CHEMBL3322233
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Cl.O=C(NCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)NCCC3
Basic Information
| ChEMBL ID | CHEMBL3322233 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WYPHPMZHIINXNB-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3545560 |
| Active Moiety | CHEMBL3545560 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
624.6
MW (Da)
8.62
ALogP
5
HBA
3
HBD
78.9
PSA (Ų)
0.15
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 7.85 | 7.85 | 14.2 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 6.69 | 6.69 | 205.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 14.2 | nM | 7.85 | Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate... | 25016233 |
| Cholinesterase | IC50 | = | 205.0 | nM | 6.69 | Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrat... | 25016233 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25016233 | 10.1016/j.ejmech.2014.07.021 | Amyloid-beta precursor protein | 1 |
| 25016233 | 10.1016/j.ejmech.2014.07.021 | Cholinesterase | 1 |
| 25016233 | 10.1016/j.ejmech.2014.07.021 | Acetylcholinesterase | 1 |
| 25016233 | 10.1016/j.ejmech.2014.07.021 | Microtubule-associated protein tau | 1 |
Data from ChEMBL 36 via Core Engine