Compound Detail
CHEMBL3326709
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O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc2cc(OC(F)(F)F)ccc2oc1=O
Basic Information
| ChEMBL ID | CHEMBL3326709 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTJIWFKUPQRREG-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
553.6
MW (Da)
6.52
ALogP
6
HBA
2
HBD
93.5
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.65
Ki 2 meas. best 7.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | Ki | 7.76 | 7.76 | 17.5 | 1 |
| Acetylcholinesterase CHEMBL220 | Ki | 7.22 | 7.22 | 59.6 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 4.65 | 4.65 | 22600.0 | 1 |
| Amyloid-beta precursor protein CHEMBL2487 | IC50 | 4.62 | 4.62 | 24200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | Ki | = | 17.5 | nM | 7.76 | Inhibition of human BChE assessed as acetylthiocholine hydrolysis | 25088549 |
| Acetylcholinesterase | Ki | = | 59.6 | nM | 7.22 | Inhibition of human AChE assessed as acetylthiocholine hydrolysis | 25088549 |
| Beta-secretase 1 | IC50 | = | 22600.0 | nM | 4.65 | Inhibition of beta-secretase (unknown origin) using 150 nM Rhodamine-EVNLDAEFK-q... | 25088549 |
| Amyloid-beta precursor protein | IC50 | = | 24200.0 | nM | 4.62 | Inhibition of self mediated amyloid beta (1 to 42) aggregation (unknown origin) ... | 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 |
| 25088549 | 10.1016/j.bmc.2014.06.057 | Amyloid-beta precursor protein | 1 |
| 25088549 | 10.1016/j.bmc.2014.06.057 | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine