Compound Detail
CHEMBL590031
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Basic Information
| ChEMBL ID | CHEMBL590031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBANMOPKOHITOL-ZIDLFYJRSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
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
Ki 1 meas. best 4.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Acetylcholinesterase CHEMBL220 | Ki | 4.62 | 4.62 | 24000.0 | 1 |
| Hormone-sensitive lipase CHEMBL5582 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
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 by modified Ellman's spectrophotometric method | 20189400 |
| Acetylcholinesterase | Ki | = | 24000.0 | nM | 4.62 | Inhibition of human AChE assessed as equilibrium binding by modified Ellman's sp... | 20189400 |
| Hormone-sensitive lipase | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of rat hormone sensitive lipase assessed as oleic acid release from [... | 25678014 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20189400 | 10.1016/j.bmc.2010.01.063 | Acetylcholinesterase | 3 |
| 25678014 | 10.1016/j.bmc.2015.01.028 | Hormone-sensitive lipase | 1 |
Data from ChEMBL 36 via Core Engine