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Compound Detail

CHEMBL5409756

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O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1ccccc1OC(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5409756
Phase Preclinical
Structure Type MOL
InChI Key JRGDBDUZWSWEEM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

442.2
MW (Da)
6.94
ALogP
3
HBA
1
HBD
47.6
PSA (Ų)
0.47
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H12Cl2F3NO3
MW 442.22
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.50

Activity Summary

IC50 1 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pancreatic triacylglycerol lipase
CHEMBL1812
 IC50 4.8 4.8 15750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pancreatic triacylglycerol lipase IC50 = 15750.0 nM 4.8 Negative allosteric modulator activity at human Pancreatic lipase using DDAO-ol ... 37490786

Literature References

PubMed DOI Target Context # Activities
37490786 10.1016/j.bmc.2023.117413 Pancreatic triacylglycerol lipase 1

Data from ChEMBL 36 via Core Engine