Compound Detail
CHEMBL4282614
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CCCCCCCCCCC[C@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
Basic Information
| ChEMBL ID | CHEMBL4282614 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHLBNYSZXLDEJQ-WKAQUBQDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
495.8
MW (Da)
6.88
ALogP
5
HBA
1
HBD
81.7
PSA (Ų)
0.09
QED
1
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pancreatic triacylglycerol lipase CHEMBL1687677 | IC50 | 7.76 | 7.76 | 17.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pancreatic triacylglycerol lipase | IC50 | = | 17.4 | nM | 7.76 | Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrat... | 29541373 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29541373 | 10.1021/acsmedchemlett.8b00050 | Pancreatic triacylglycerol lipase | 1 |
| 29541373 | 10.1021/acsmedchemlett.8b00050 | NCI-H460 | 1 |
| 29541373 | 10.1021/acsmedchemlett.8b00050 | MDA-MB-231 | 1 |
| 29541373 | 10.1021/acsmedchemlett.8b00050 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine