Compound Detail
CHEMBL3304306
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CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc(O)c5c(c4)C(=O)c4cccc(O)c4C5=O)c3C(C1)C2
Basic Information
| ChEMBL ID | CHEMBL3304306 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZYCFKMNVCPCHV-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
692.3
MW (Da)
8.64
ALogP
7
HBA
4
HBD
128.6
PSA (Ų)
0.08
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 8.44 | 8.44 | 3.6 | 2 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.49 | 7.49 | 32.6 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 6.92 | 6.37 | 120.0 | 2 |
| Cholinesterase CHEMBL1914 | IC50 | 6.21 | 6.21 | 620.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 3.6 | nM | 8.44 | Inhibition Assay: AChE inhibitory activity of compounds (Ia)-(Ie) and (-)-(Ib) a... | - |
| Acetylcholinesterase | IC50 | = | 3.6 | nM | 8.44 | Inhibition of human recombinant AChE using acetylthiocholine iodide as a substra... | 34418785 |
| Acetylcholinesterase | IC50 | = | 32.6 | nM | 7.49 | Inhibition Assay: AChE inhibitory activity of compounds (Ia)-(Ie) and (-)-(Ib) a... | - |
| Beta-secretase 1 | IC50 | = | 120.0 | nM | 6.92 | β-Secretase (BACE-1): β-Secretase (BACE-1, Sigma) inhibition studies were perfor... | - |
| Cholinesterase | IC50 | = | 620.0 | nM | 6.21 | Inhibition Assay: BChE inhibitory activity determinations were carried out simil... | - |
| Cholinesterase | IC50 | = | 620.0 | nM | 6.21 | Inhibition of human serum BChE using butyrylthiocholine iodide as a substrate pr... | 34418785 |
| Beta-secretase 1 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of human recombinant BACE-1 expressed in Escherichia coli using panve... | 34418785 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34418785 | 10.1016/j.ejmech.2021.113779 | No relevant target | 2 |
| 34418785 | 10.1016/j.ejmech.2021.113779 | Beta-secretase 1 | 1 |
| 34418785 | 10.1016/j.ejmech.2021.113779 | Acetylcholinesterase | 1 |
| 34418785 | 10.1016/j.ejmech.2021.113779 | Cholinesterase | 1 |
| 34418785 | 10.1016/j.ejmech.2021.113779 | Amyloid-beta precursor protein | 1 |
| 34418785 | 10.1016/j.ejmech.2021.113779 | Microtubule-associated protein tau | 1 |
| 34418785 | 10.1016/j.ejmech.2021.113779 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine