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Compound Detail

CHEMBL4641944

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O=C(c1ccc2nc(-c3ccccc3)oc2c1)N1CC(N2CC(N3Cc4ccccc4C3=O)C2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4641944
Phase Preclinical
Structure Type MOL
InChI Key VZBYACWTGRLUBL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

464.5
MW (Da)
3.66
ALogP
5
HBA
0
HBD
69.9
PSA (Ų)
0.46
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 C28H24N4O3
MW 464.53
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.10

Activity Summary

IC50 1 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.51 7.51 31.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 31.0 nM 7.51 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 2
32334914 10.1016/j.bmcl.2020.127198 Unchecked 1

Data from ChEMBL 36 via Core Engine