Compound Detail
CHEMBL4173252
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C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)C1C/C=C(/C=O)CC(=O)OCc1cn(Cc2ccc(F)cc2)nn1
Basic Information
| ChEMBL ID | CHEMBL4173252 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICGSNLTYMCSXHB-VZRZFWOCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
6.21
ALogP
6
HBA
0
HBD
74.1
PSA (Ų)
0.17
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pancreatic triacylglycerol lipase CHEMBL1687677 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
| Pancreatic triacylglycerol lipase CHEMBL1812 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pancreatic triacylglycerol lipase | IC50 | = | 750.0 | nM | 6.12 | Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrat... | 30034597 |
| Pancreatic triacylglycerol lipase | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of human pancreatic lipase using emulsified olive oil as substrate pr... | 30034597 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30034597 | 10.1021/acsmedchemlett.8b00109 | Pancreatic triacylglycerol lipase | 6 |
| 30034597 | 10.1021/acsmedchemlett.8b00109 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine