Compound Detail
CHEMBL3215574
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Cl.Cl.Cl.O=C(CCc1ccc2nc(-c3ccccc3)c3c(c2c1)OCCC3)NCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
Basic Information
| ChEMBL ID | CHEMBL3215574 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKEVKNVVRCUBNN-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1194487 |
| Active Moiety | CHEMBL1194487 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
675.3
MW (Da)
9.81
ALogP
5
HBA
2
HBD
76.1
PSA (Ų)
0.11
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Acetylcholinesterase CHEMBL4768 | IC50 | 7.47 | 7.47 | 34.1 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.97 | 5.97 | 1076.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 5.74 | 5.74 | 1810.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 14.0 | nM | 7.85 | Inhibition of AChE in human erythrocytes by Ellman's method | 19663388 |
| Acetylcholinesterase | IC50 | = | 34.1 | nM | 7.47 | Inhibition of bovine AChE by Ellman's method | 19663388 |
| Cholinesterase | IC50 | = | 1076.0 | nM | 5.97 | Inhibition of human serum BChE by Ellman's method | 19663388 |
| Beta-secretase 1 | IC50 | = | 1810.0 | nM | 5.74 | Inhibition of human recombinant BACE1 by fluorimetric assay | 19663388 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19663388 | 10.1021/jm900859q | Acetylcholinesterase | 3 |
| 19663388 | 10.1021/jm900859q | Beta-secretase 1 | 2 |
| 19663388 | 10.1021/jm900859q | ADMET | 2 |
| 19663388 | 10.1021/jm900859q | Cholinesterase | 1 |
| 19663388 | 10.1021/jm900859q | Cholinesterases; ACHE & BCHE | 1 |
| 19663388 | 10.1021/jm900859q | Amyloid-beta precursor protein | 1 |
Data from ChEMBL 36 via Core Engine