Compound Detail
CHEMBL4438626
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O=C(CCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)NC12CC3CC(F)(CC(C1)c1ccccc13)C2
Basic Information
| ChEMBL ID | CHEMBL4438626 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYMUTPUANLZRMT-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
532.1
MW (Da)
7.38
ALogP
3
HBA
2
HBD
54.0
PSA (Ų)
0.33
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| Glutamate NMDA receptor CHEMBL1907608 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 1.4 | nM | 8.85 | Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthioc... | 31351393 |
| Cholinesterase | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of human serum BChE using butyrylthiocholine iodide as substrate prei... | 31351393 |
| Glutamate NMDA receptor | IC50 | = | 7000.0 | nM | 5.16 | Antagonist activity at NMDA receptor in rat CGN cells assessed as increase in in... | 31351393 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31351393 | 10.1016/j.ejmech.2019.07.051 | Acetylcholinesterase | 2 |
| 31351393 | 10.1016/j.ejmech.2019.07.051 | Amyloid-beta precursor protein | 1 |
| 31351393 | 10.1016/j.ejmech.2019.07.051 | Microtubule-associated protein tau | 1 |
| 31351393 | 10.1016/j.ejmech.2019.07.051 | No relevant target | 1 |
| 31351393 | 10.1016/j.ejmech.2019.07.051 | Beta-secretase 1 | 1 |
| 31351393 | 10.1016/j.ejmech.2019.07.051 | Glutamate NMDA receptor | 1 |
| 31351393 | 10.1016/j.ejmech.2019.07.051 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine