Compound Detail
CHEMBL2179375
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Basic Information
| ChEMBL ID | CHEMBL2179375 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBANMOPKOHITOL-KWKYVRJSSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
232.2
MW (Da)
1.69
ALogP
5
HBA
0
HBD
61.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.52 | 5.52 | 3000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of human AChE at pH 8 | 26585276 |
| Acetylcholinesterase | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate... | 28404526 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23095026 | 10.1021/jm301216x | Unchecked | 2 |
| 26585276 | 10.1016/j.bmc.2015.10.044 | Acetylcholinesterase | 2 |
| 23095026 | 10.1021/jm301216x | Gastric triacylglycerol lipase | 1 |
| 23095026 | 10.1021/jm301216x | Pancreatic lipase-related protein 2 | 1 |
| 23095026 | 10.1021/jm301216x | Pancreatic triacylglycerol lipase | 1 |
| 23095026 | 10.1021/jm301216x | Monoacylglycerol lipase | 1 |
| 23095026 | 10.1021/jm301216x | Cutinase 1 | 1 |
| 28404526 | 10.1016/j.bmc.2017.03.058 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine