Compound Detail
CHEMBL3099496
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O=[N+]([O-])c1cccc2c(NCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc12)CCCC3
Basic Information
| ChEMBL ID | CHEMBL3099496 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DMTOWVUOHDLGGK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
551.7
MW (Da)
8.31
ALogP
6
HBA
2
HBD
93.0
PSA (Ų)
0.10
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | Ki | 10.22 | 10.22 | 0.1 | 1 |
| Acetylcholinesterase CHEMBL220 | Ki | 9.11 | 9.11 | 0.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | Ki | = | 0.06 | nM | 10.22 | Inhibition of human butyrylcholine esterase | 24900626 |
| Acetylcholinesterase | Ki | = | 0.78 | nM | 9.11 | Inhibition of human acetylcholine esterase | 24900626 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900626 | 10.1021/ml4002908 | Acetylcholinesterase | 2 |
| 24900626 | 10.1021/ml4002908 | Amyloid-beta precursor protein | 1 |
| 24900626 | 10.1021/ml4002908 | Unchecked | 1 |
| 24900626 | 10.1021/ml4002908 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine