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Compound Detail

CHEMBL1329986

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COc1cccc(N2CCN(C(=O)c3ccc4nc(N5CCC(C)CC5)sc4c3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1329986
Phase Preclinical
Structure Type MOL
InChI Key RUBDALNKHSDUHS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

450.6
MW (Da)
4.50
ALogP
6
HBA
0
HBD
48.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30N4O2S
MW 450.61
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -2.04

Activity Summary

IC50 1 meas. best 5.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monoglyceride lipase
CHEMBL4191
 IC50 5.18 5.18 6580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monoglyceride lipase IC50 = 6580.0 nM 5.18 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