Compound Detail
CHEMBL3753360
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c1ccc2oc(CN(CCCCCCCNc3c4c(nc5ccccc35)CCCC4)Cc3cc4ccccc4o3)cc2c1
Basic Information
| ChEMBL ID | CHEMBL3753360 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWJOHEVVRIJHJT-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
571.8
MW (Da)
9.67
ALogP
5
HBA
1
HBD
54.4
PSA (Ų)
0.14
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 8.16 | 8.16 | 6.9 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.93 | 6.93 | 117.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 6.86 | nM | 8.16 | Inhibition of human serum BChE using butyrylthiocholine iodide as substrate prei... | 26632651 |
| Acetylcholinesterase | IC50 | = | 117.0 | nM | 6.93 | Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate... | 26632651 |
| Beta-secretase 1 | IC50 | = | 620.0 | nM | 6.21 | Inhibition of recombinant human BACE-1 using M-2420 as substrate preincubated fo... | 26632651 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26632651 | 10.1021/acs.jmedchem.5b01119 | Acetylcholinesterase | 1 |
| 26632651 | 10.1021/acs.jmedchem.5b01119 | Cholinesterase | 1 |
| 26632651 | 10.1021/acs.jmedchem.5b01119 | Cholinesterases; ACHE & BCHE | 1 |
| 26632651 | 10.1021/acs.jmedchem.5b01119 | Amyloid-beta precursor protein | 1 |
| 26632651 | 10.1021/acs.jmedchem.5b01119 | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine