Compound Detail
CHEMBL127465
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CN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)NCCCCCCCCN2CCOCC2)c1
Basic Information
| ChEMBL ID | CHEMBL127465 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YITSBGUNCGEFBD-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
629.8
MW (Da)
6.61
ALogP
8
HBA
1
HBD
93.5
PSA (Ų)
0.10
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 7.56 | 7.56 | 27.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 3.9 | nM | 8.41 | In vitro inhibition of human serum Butyrylcholinesterase. | 11689067 |
| Acetylcholinesterase | IC50 | = | 27.4 | nM | 7.56 | In vitro inhibition of human erythrocyte Acetylcholinesterase. | 11689067 |
| Acetylcholinesterase | IC50 | = | 27.4 | nM | 7.56 | Inhibition of AChE | 20053484 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11689067 | 10.1021/jm010914b | Acetylcholinesterase | 1 |
| 11689067 | 10.1021/jm010914b | Cholinesterase | 1 |
| 11689067 | 10.1021/jm010914b | Cholinesterases; ACHE & BCHE | 1 |
| 20053484 | 10.1016/j.ejmech.2009.12.038 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine