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Compound Detail

CHEMBL3800628

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COc1cc(O)cc(-c2cc3ccc(O)cc3o2)c1C/C=C(/C)CC/C=C(/C)CCC=C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3800628
Phase Preclinical
Structure Type MOL
InChI Key XCLAFYYPRMIHQJ-BUOCXJQVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
8.48
ALogP
4
HBA
2
HBD
62.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H36O4
MW 460.61
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 1.73

Activity Summary

IC50 1 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pancreatic triacylglycerol lipase
CHEMBL1687677
 IC50 6.24 6.24 570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pancreatic triacylglycerol lipase IC50 = 570.0 nM 6.24 Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrat... 27156775

Literature References

PubMed DOI Target Context # Activities
27156775 10.1016/j.bmcl.2016.04.066 Pancreatic triacylglycerol lipase 1

Data from ChEMBL 36 via Core Engine