Compound Detail
CHEMBL440983
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O=C(NCCNc1c2c(nc3ccccc13)CCCC2)C(=O)NCCNc1c2c(nc3ccccc13)CCCC2
Basic Information
| ChEMBL ID | CHEMBL440983 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLFOCPXAEKVJHV-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
536.7
MW (Da)
4.30
ALogP
6
HBA
4
HBD
108.0
PSA (Ų)
0.20
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 8.26 | 8.26 | 5.4 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 8.18 | 8.18 | 6.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 5.44 | nM | 8.26 | Inhibition of human serum recombinant BChE by Ellman's method | 18047264 |
| Acetylcholinesterase | IC50 | = | 6.65 | nM | 8.18 | Inhibition of human serum recombinant AChE by Ellman's method | 18047264 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18047264 | 10.1021/jm701225u | Acetylcholinesterase | 1 |
| 18047264 | 10.1021/jm701225u | Cholinesterase | 1 |
| 18047264 | 10.1021/jm701225u | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine