Compound Detail
CHEMBL4641560
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Basic Information
| ChEMBL ID | CHEMBL4641560 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPIKHGXRCDJEKT-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
443.1
MW (Da)
7.05
ALogP
3
HBA
2
HBD
58.6
PSA (Ų)
0.45
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.79
Ki 1 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pancreatic triacylglycerol lipase CHEMBL1812 | IC50 | 5.79 | 5.79 | 1630.0 | 1 |
| Pancreatic triacylglycerol lipase CHEMBL1812 | Ki | 5.77 | 5.77 | 1700.0 | 1 |
| STE20/SPS1-related proline-alanine-rich protein kinase CHEMBL1163108 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pancreatic triacylglycerol lipase | IC50 | = | 1630.0 | nM | 5.79 | Negative allosteric modulator activity at human Pancreatic lipase using DDAO-ol ... | 37490786 |
| Pancreatic triacylglycerol lipase | Ki | = | 1700.0 | nM | 5.77 | Negative allosteric modulator activity at human Pancreatic lipase assessed as in... | 37490786 |
| STE20/SPS1-related proline-alanine-rich protein kinase | IC50 | = | 4900.0 | nM | 5.31 | Inhibition of SPAK (unknown origin) by ELISA | 32738993 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37490786 | 10.1016/j.bmc.2023.117413 | Pancreatic triacylglycerol lipase | 4 |
| 32482070 | 10.1021/acs.jmedchem.0c00123 | Clostridioides difficile | 1 |
| 32738993 | 10.1016/j.bmcl.2020.127408 | STE20/SPS1-related proline-alanine-rich protein kinase | 1 |
Data from ChEMBL 36 via Core Engine