Compound Detail
CHEMBL3754005
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COc1cccc2cc(CN(CCCCCCCNc3c4c(nc5ccccc35)CCCCC4)Cc3cc4cccc(OC)c4o3)oc12
Basic Information
| ChEMBL ID | CHEMBL3754005 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WAYXSSGTGMIORU-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
645.8
MW (Da)
10.08
ALogP
7
HBA
1
HBD
72.9
PSA (Ų)
0.09
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 8.31 | 8.31 | 4.9 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.7 | 6.7 | 199.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 4.87 | nM | 8.31 | Inhibition of human serum BChE using butyrylthiocholine iodide as substrate prei... | 26632651 |
| Acetylcholinesterase | IC50 | = | 199.0 | nM | 6.7 | Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate... | 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 |
Data from ChEMBL 36 via Core Engine