Compound Detail
CHEMBL458622
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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 | CHEMBL458622 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHLBNYSZXLDEJQ-NFGXINMFSA-N |
2
Targets
2
Activities
1
Assay Types
8
PK Parameters
14
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 2 meas. best 7.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pancreatic triacylglycerol lipase CHEMBL1687677 | IC50 | 7.81 | 7.81 | 15.4 | 1 |
| Diacylglycerol lipase-alpha CHEMBL5545 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 82600000.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 187700000.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 46192637.42 | nM | Rattus norvegicus |
| T1/2 | 0.006667 | hr | Cavia porcellus |
| T1/2 | 0.009833 | hr | Canis lupus familiaris |
| T1/2 | 0.008667 | hr | Homo sapiens |
| T1/2 | 0.0065 | hr | Rattus norvegicus |
| Tmax | 6.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pancreatic triacylglycerol lipase | IC50 | = | 15.4 | nM | 7.81 | Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrat... | 29541373 |
| Diacylglycerol lipase-alpha | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of human recombinant DAGL-alpha-mediated sn-1-[14C]oleoyl-2-arachidon... | 18831576 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27543878 | 10.1016/j.ejmech.2016.08.009 | Pancreatic triacylglycerol lipase | 14 |
| 27543878 | 10.1016/j.ejmech.2016.08.009 | Rattus norvegicus | 7 |
| 27543878 | 10.1016/j.ejmech.2016.08.009 | Gastric triacylglycerol lipase | 6 |
| 27543878 | 10.1016/j.ejmech.2016.08.009 | Pancreatic lipase-related protein 2 | 2 |
| 27543878 | 10.1016/j.ejmech.2016.08.009 | Unchecked | 2 |
| 18831576 | 10.1021/jm800978m | Diacylglycerol lipase-alpha | 1 |
| 18831576 | 10.1021/jm800978m | Unchecked | 1 |
| 18831576 | 10.1021/jm800978m | Cannabinoid receptor 1 | 1 |
| 18831576 | 10.1021/jm800978m | Cannabinoid receptor 2 | 1 |
| 18831576 | 10.1021/jm800978m | Fatty-acid amide hydrolase 1 | 1 |
| 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