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Compound Detail

CHEMBL567397

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CCCCCCCCCCCCCCCCN(CC)C(=S)SSC(=S)N(CC)CCCCCCCCCCCCCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL567397
Phase Preclinical
Structure Type MOL
InChI Key DFOZONDQTJHZKP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

661.2
MW (Da)
13.76
ALogP
4
HBA
0
HBD
6.5
PSA (Ų)
0.04
QED
2
Ro5 Violations
30
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H72N2S4
MW 661.25
Aromatic Rings 0
Heavy Atoms 42
NP-Likeness -0.26

Activity Summary

IC50 1 meas. best 4.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monoglyceride lipase
CHEMBL4191
 IC50 4.98 4.98 10471.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monoglyceride lipase IC50 = 10471.29 nM 4.98 Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid ... 19883085

Literature References

PubMed DOI Target Context # Activities
19883085 10.1021/jm901323s Monoglyceride lipase 2
19883085 10.1021/jm901323s Fatty-acid amide hydrolase 1 1

Data from ChEMBL 36 via Core Engine