Compound Detail
CHEMBL3215572
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Cl.Cl.Cl.Cl.O=C(NCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)OCCC3
Basic Information
| ChEMBL ID | CHEMBL3215572 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDPOGRRGKZVQCR-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1190127 |
| Active Moiety | CHEMBL1190127 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
667.7
MW (Da)
9.75
ALogP
5
HBA
2
HBD
76.1
PSA (Ų)
0.14
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4768 | IC50 | 7.99 | 7.99 | 10.3 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 7.74 | 7.74 | 18.3 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.71 | 5.71 | 1931.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 10.3 | nM | 7.99 | Inhibition of bovine AChE by Ellman's method | 19663388 |
| Acetylcholinesterase | IC50 | = | 18.3 | nM | 7.74 | Inhibition of AChE in human erythrocytes by Ellman's method | 19663388 |
| Cholinesterase | IC50 | = | 1931.0 | nM | 5.71 | Inhibition of human serum BChE by Ellman's method | 19663388 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19663388 | 10.1021/jm900859q | Acetylcholinesterase | 3 |
| 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 |
| 19663388 | 10.1021/jm900859q | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine