Compound Detail
CHEMBL4862716
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CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNS(=O)(=O)c4cn[nH]c4)c3C(C1)C2
Basic Information
| ChEMBL ID | CHEMBL4862716 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XVFMIEFXOOYHGW-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
556.2
MW (Da)
6.73
ALogP
5
HBA
3
HBD
99.8
PSA (Ų)
0.16
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 7.3 | 7.3 | 50.3 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 4.97 | 4.97 | 10800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 2.4 | nM | 8.62 | Inhibition of human recombinant AChE using acetylthiocholine iodide as a substra... | 34418785 |
| Cholinesterase | IC50 | = | 50.3 | nM | 7.3 | Inhibition of human serum BChE using butyrylthiocholine iodide as a substrate pr... | 34418785 |
| Beta-secretase 1 | IC50 | = | 10800.0 | nM | 4.97 | 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 | 9 |
| 34418785 | 10.1016/j.ejmech.2021.113779 | Cholinesterase | 4 |
| 34418785 | 10.1016/j.ejmech.2021.113779 | ADMET | 4 |
| 34418785 | 10.1016/j.ejmech.2021.113779 | Acetylcholinesterase | 3 |
| 34418785 | 10.1016/j.ejmech.2021.113779 | Beta-secretase 1 | 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 | HT-22 | 1 |
Data from ChEMBL 36 via Core Engine