Compound Detail
CHEMBL2113719
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O=C(CCCCCCC(=O)NCCCCCCN1CC[C@H]2COc3ccccc3[C@H]21)NCCCCCCN1CC[C@H]2COc3ccccc3[C@H]21
Basic Information
| ChEMBL ID | CHEMBL2113719 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNAALEZZYYJZPB-FMWQYVROSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
687.0
MW (Da)
7.59
ALogP
6
HBA
2
HBD
83.1
PSA (Ų)
0.13
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.01 | 5.01 | 9772.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 9772.37 | nM | 5.01 | Inhibitory activity against acetylcholinesterase in human erythrocytes | 11141093 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11141093 | 10.1021/jm000991r | Acetylcholinesterase | 1 |
| 11141093 | 10.1021/jm000991r | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine