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Compound Detail

CHEMBL4645891

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O=C(NC1CN(C2CN(C(=O)c3ccc(Cc4ccccc4)cc3)C2)C1)c1nccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4645891
Phase Preclinical
Structure Type MOL
InChI Key FWEQRUHCNOUHJS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

432.6
MW (Da)
2.67
ALogP
5
HBA
1
HBD
65.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24N4O2S
MW 432.55
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.17

Activity Summary

IC50 1 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.82 7.82 15.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 15.0 nM 7.82 Reversible inhibition of human MAGL L179S/L186S mutant using 4-methylumbellifery... 32334914

Literature References

PubMed DOI Target Context # Activities
32334914 10.1016/j.bmcl.2020.127198 Monoglyceride lipase 1
32334914 10.1016/j.bmcl.2020.127198 Unchecked 1

Data from ChEMBL 36 via Core Engine