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Compound Detail

CHEMBL4645008

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O=C(c1cc2cc(-c3ccccc3)ccc2s1)N1CC(N2CC(N3Cc4ccccc4C3=O)C2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4645008
Phase Preclinical
Structure Type MOL
InChI Key GJZXRKZHLMJZPE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

479.6
MW (Da)
4.73
ALogP
4
HBA
0
HBD
43.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H25N3O2S
MW 479.61
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.98

Activity Summary

IC50 1 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.75 7.75 18.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 18.0 nM 7.75 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 ADMET 3
32334914 10.1016/j.bmcl.2020.127198 Monoglyceride lipase 2
32334914 10.1016/j.bmcl.2020.127198 Unchecked 1

Data from ChEMBL 36 via Core Engine