Compound Detail
CHEMBL2064471
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O=C(CCNCCNc1c2c(nc3ccccc13)CCCC2)N1CCN(CCNc2c3c(nc4ccccc24)CCCC3)CC1
Basic Information
| ChEMBL ID | CHEMBL2064471 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVSGFEGOSAGMBU-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
605.8
MW (Da)
5.19
ALogP
7
HBA
3
HBD
85.4
PSA (Ų)
0.20
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 8.35 | 8.35 | 4.5 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.82 | 5.82 | 1520.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 4.49 | nM | 8.35 | Inhibition of human recombinant AChE using acetylthiocholine substrate preincuba... | 22818849 |
| Cholinesterase | IC50 | = | 1520.0 | nM | 5.82 | Inhibition of human plasmatic BChE using butylthiocholne substrate preincubated ... | 22818849 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22818849 | 10.1016/j.ejmech.2012.06.051 | Cholinesterases; ACHE & BCHE | 1 |
| 22818849 | 10.1016/j.ejmech.2012.06.051 | Cholinesterase | 1 |
| 22818849 | 10.1016/j.ejmech.2012.06.051 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine