Compound Detail
CHEMBL1819180
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c1ccc2c(c1)Cc1c-2nc2ccccc2c1NCCCCCCCNc1c2c(nc3ccccc13)-c1ccccc1C2
Basic Information
| ChEMBL ID | CHEMBL1819180 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NQXQNWAFOUTKOY-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
560.8
MW (Da)
9.40
ALogP
4
HBA
2
HBD
49.8
PSA (Ų)
0.16
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 7.54 | 7.54 | 28.6 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.34 | 6.34 | 455.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 28.6 | nM | 7.54 | Inhibition of human serum recombinant BChE using butyrylthiocholine iodide as su... | 21798635 |
| Beta-secretase 1 | IC50 | = | 400.0 | nM | 6.4 | Inhibition of BACE1 expressed in baculovirus assessed as inhibition of amyloid b... | 21798635 |
| Acetylcholinesterase | IC50 | = | 455.0 | nM | 6.34 | Inhibition of human serum recombinant AChE using acetylthiocholine iodide as sub... | 21798635 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21798635 | 10.1016/j.ejmech.2011.07.004 | Beta-secretase 1 | 3 |
| 21798635 | 10.1016/j.ejmech.2011.07.004 | Acetylcholinesterase | 2 |
| 21798635 | 10.1016/j.ejmech.2011.07.004 | Cholinesterase | 1 |
| 21798635 | 10.1016/j.ejmech.2011.07.004 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine