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Compound Detail

CHEMBL4846054

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COc1ccc(CN2CCN(C(=O)c3ccc4nc(N5CCCCC5)sc4c3)CC2)c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4846054
Phase Preclinical
Structure Type MOL
InChI Key FIINFDOCGZJYHF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

510.7
MW (Da)
4.27
ALogP
8
HBA
0
HBD
67.4
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H34N4O4S
MW 510.66
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.66

Activity Summary

IC50 1 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monoglyceride lipase
CHEMBL4191
 IC50 5.08 5.08 8320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monoglyceride lipase IC50 = 8320.0 nM 5.08 Inhibition of MAGL (unknown origin) 33766770

Literature References

PubMed DOI Target Context # Activities
33766770 10.1016/j.bmcl.2021.127986 Monoglyceride lipase 2

Data from ChEMBL 36 via Core Engine