Compound Detail
CHEMBL312310
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Clc1ccc2c(NCCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c3c(nc2c1)CCCC3
Basic Information
| ChEMBL ID | CHEMBL312310 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPKBEAWMABSKGC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
575.6
MW (Da)
9.71
ALogP
4
HBA
2
HBD
49.8
PSA (Ų)
0.17
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Acetylcholinesterase CHEMBL3199 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 6.71 | 6.71 | 194.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 0.3 | nM | 9.52 | Concentration that causes 50% inhibition of Acetylcholinesterase (AChE) using ra... | 12014965 |
| Acetylcholinesterase | IC50 | = | 0.3 | nM | 9.52 | Inhibition of AChE | 20053484 |
| Cholinesterase | IC50 | = | 194.0 | nM | 6.71 | Concentration that causes 50% inhibition of Butyrylcholinesterase (BChE) using h... | 12014965 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12014965 | 10.1021/jm010308g | Acetylcholinesterase | 1 |
| 12014965 | 10.1021/jm010308g | Cholinesterase | 1 |
| 12014965 | 10.1021/jm010308g | Unchecked | 1 |
| 17158047 | 10.1016/j.bmcl.2006.11.022 | Acetylcholinesterase | 1 |
| 20053484 | 10.1016/j.ejmech.2009.12.038 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine