Compound Detail
CHEMBL519475
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CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N+](C)([O-])[C@@H]1N2C
Basic Information
| ChEMBL ID | CHEMBL519475 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVHRCJQCKYPDRL-IIUCQXFBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
381.5
MW (Da)
4.24
ALogP
4
HBA
1
HBD
64.6
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4780 | IC50 | 8.32 | 8.32 | 4.7 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.9 | 6.9 | 125.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 4.74 | nM | 8.32 | Inhibition of Pacific electric ray AChE using acetylthiocholine iodide as substr... | 35858523 |
| Acetylcholinesterase | IC50 | = | 125.0 | nM | 6.9 | Inhibition of human AChE by Ellmans test | 20684567 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20684567 | 10.1021/jm100573q | Acetylcholinesterase | 1 |
| 35858523 | 10.1016/j.ejmech.2022.114606 | Cholinesterases; ACHE & BCHE | 1 |
| 35858523 | 10.1016/j.ejmech.2022.114606 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine