Compound Detail
CHEMBL397271
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N[C@@H](CCC(=O)NCCNc1c2c(nc3ccccc13)CCCC2)C(=O)NCCNc1c2c(nc3ccccc13)CCCC2
Basic Information
| ChEMBL ID | CHEMBL397271 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPRVWSJTHRIDNG-MHZLTWQESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
593.8
MW (Da)
4.40
ALogP
7
HBA
5
HBD
134.1
PSA (Ų)
0.15
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | Ki | 8.21 | 8.21 | 6.2 | 1 |
| Cholinesterase CHEMBL1914 | Ki | 7.6 | 7.6 | 25.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 6.21 | nM | 8.21 | Inhibition of human recombinant AChE | 18786825 |
| Cholinesterase | Ki | = | 25.15 | nM | 7.6 | Inhibition of human recombinant BChE | 18786825 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18786825 | 10.1016/j.bmcl.2008.08.076 | Acetylcholinesterase | 1 |
| 18786825 | 10.1016/j.bmcl.2008.08.076 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine