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Compound Detail

CHEMBL4215558

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O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4215558
Phase Preclinical
Structure Type MOL
InChI Key RLYMQNQYCHGICP-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

482.8
MW (Da)
3.96
ALogP
4
HBA
1
HBD
75.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17ClF6N2O4S
MW 482.83
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -1.33

Activity Summary

IC50 2 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monoglyceride lipase
CHEMBL5774
 IC50 8.42 8.42 3.8 1
Monoglyceride lipase
CHEMBL4191
 IC50 7.54 7.54 29.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monoglyceride lipase IC50 = 3.8 nM 8.42 Inhibition of mouse MAGL 27766867
Monoglyceride lipase IC50 = 29.0 nM 7.54 Inhibition of human MAGL 27766867

Literature References

PubMed DOI Target Context # Activities
27766867 10.1021/acs.jmedchem.6b00538 Monoglyceride lipase 2

Data from ChEMBL 36 via Core Engine