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Compound Detail

CHEMBL1396461

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Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc3nc(N4CCC(C)CC4)sc3c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1396461
Phase Preclinical
Structure Type MOL
InChI Key GNKXWBHJFBGKHL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

469.1
MW (Da)
5.46
ALogP
5
HBA
0
HBD
39.7
PSA (Ų)
0.51
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29ClN4OS
MW 469.05
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -2.19

Activity Summary

IC50 1 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monoglyceride lipase
CHEMBL4191
 IC50 5.24 5.24 5800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monoglyceride lipase IC50 = 5800.0 nM 5.24 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