Compound Detail
CHEMBL4094684
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O=C(CCc1ccc(O)cc1)c1c(O)cc(O)c(Cc2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(C(=O)CCc3ccc(O)cc3)c2O)c1O
Basic Information
| ChEMBL ID | CHEMBL4094684 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCYHGCDWRCNATG-FGAKQHOJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
722.7
MW (Da)
2.03
ALogP
15
HBA
11
HBD
275.1
PSA (Ų)
0.09
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pancreatic triacylglycerol lipase CHEMBL1687677 | IC50 | 4.83 | 4.83 | 14700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pancreatic triacylglycerol lipase | IC50 | = | 14700.0 | nM | 4.83 | Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrat... | 28958622 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28958622 | 10.1016/j.bmcl.2017.09.035 | 3T3-L1 | 1 |
| 28958622 | 10.1016/j.bmcl.2017.09.035 | Pancreatic triacylglycerol lipase | 1 |
Data from ChEMBL 36 via Core Engine