Compound Detail
CHEMBL3327249
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O=C(NCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc2cc(OC(F)(F)F)ccc2oc1=O
Basic Information
| ChEMBL ID | CHEMBL3327249 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRNAJFAIPHACBA-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
567.6
MW (Da)
6.91
ALogP
6
HBA
2
HBD
93.5
PSA (Ų)
0.15
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | Ki | 7.4 | 7.4 | 40.0 | 1 |
| Acetylcholinesterase CHEMBL220 | Ki | 7.11 | 7.11 | 78.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | Ki | = | 40.0 | nM | 7.4 | Inhibition of human BChE assessed as acetylthiocholine hydrolysis | 25088549 |
| Acetylcholinesterase | Ki | = | 78.2 | nM | 7.11 | Inhibition of human AChE assessed as acetylthiocholine hydrolysis | 25088549 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25088549 | 10.1016/j.bmc.2014.06.057 | Acetylcholinesterase | 1 |
| 25088549 | 10.1016/j.bmc.2014.06.057 | Cholinesterase | 1 |
| 25088549 | 10.1016/j.bmc.2014.06.057 | Cholinesterases; ACHE & BCHE | 1 |
Data from ChEMBL 36 via Core Engine