Compound Detail
CHEMBL519154
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O=c1ccc2c([nH]1)CCC[C@@H]2NCCCCCCCCCCCCN[C@H]1CCCc2[nH]c(=O)ccc21
Basic Information
| ChEMBL ID | CHEMBL519154 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFFGYPZORQBRNM-UIOOFZCWSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
494.7
MW (Da)
5.60
ALogP
4
HBA
4
HBD
89.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.8
Ki 2 meas. best 8.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4780 | Ki | 8.35 | 8.35 | 4.5 | 1 |
| Acetylcholinesterase CHEMBL4780 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Acetylcholinesterase CHEMBL3199 | Ki | 7.71 | 7.71 | 19.6 | 1 |
| Acetylcholinesterase CHEMBL3199 | IC50 | 7.28 | 7.28 | 52.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 4.5 | nM | 8.35 | Inhibition of Torpedo californica AChE | 18479118 |
| Acetylcholinesterase | IC50 | = | 16.0 | nM | 7.8 | Inhibition of Torpedo californica AChE | 18479118 |
| Acetylcholinesterase | Ki | = | 19.6 | nM | 7.71 | Inhibition of rat AChE | 18479118 |
| Acetylcholinesterase | IC50 | = | 52.0 | nM | 7.28 | Inhibition of rat AChE | 18479118 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18479118 | 10.1021/jm701253t | Acetylcholinesterase | 4 |
Data from ChEMBL 36 via Core Engine