Compound Detail
CHEMBL4545701
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c1ccc(COc2ccc(CCOCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2OCc2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4545701 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KABZVCNOZFGCQY-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
600.8
MW (Da)
9.11
ALogP
5
HBA
1
HBD
52.6
PSA (Ų)
0.11
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.57
IC50 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Cholinesterase CHEMBL5763 | Ki | 8.57 | 8.455 | 2.7 | 2 |
| Acetylcholinesterase CHEMBL4078 | Ki | 6.89 | 6.68 | 130.0 | 2 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.3 | 6.3 | 506.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 0.497 | nM | 9.3 | Inhibition of human serum BuChe by Ellman's method | 31376562 |
| Cholinesterase | Ki | = | 2.7 | nM | 8.57 | Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-su... | 31376562 |
| Cholinesterase | Ki | = | 4.6 | nM | 8.34 | Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-in... | 31376562 |
| Acetylcholinesterase | Ki | = | 130.0 | nM | 6.89 | Inhibition of electric eel AChE assessed as dissociation constant for enzyme-sub... | 31376562 |
| Acetylcholinesterase | Ki | = | 340.0 | nM | 6.47 | Inhibition of electric eel AChE assessed as dissociation constant for enzyme-inh... | 31376562 |
| Acetylcholinesterase | IC50 | = | 506.0 | nM | 6.3 | Inhibition of human recombinant AChE expressed in HEK293 cells using acetylcholi... | 31376562 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31376562 | 10.1016/j.ejmech.2019.07.053 | Cholinesterase | 4 |
| 31376562 | 10.1016/j.ejmech.2019.07.053 | Acetylcholinesterase | 4 |
| 31376562 | 10.1016/j.ejmech.2019.07.053 | Cerebellar granule neurone | 2 |
| 31376562 | 10.1016/j.ejmech.2019.07.053 | Unchecked | 1 |
| 31376562 | 10.1016/j.ejmech.2019.07.053 | Amyloid-beta precursor protein | 1 |
| 31376562 | 10.1016/j.ejmech.2019.07.053 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine