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Compound Detail

CHEMBL583000

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S=C(SSC(=S)N1CCC(Cc2ccccc2)CC1)N1CCC(Cc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL583000
Phase Preclinical
Structure Type MOL
InChI Key OMUDMACDVNKSCN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

500.8
MW (Da)
6.85
ALogP
4
HBA
0
HBD
6.5
PSA (Ų)
0.33
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32N2S4
MW 500.82
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.40

Activity Summary

IC50 1 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monoglyceride lipase
CHEMBL4191
 IC50 5.16 5.16 6918.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monoglyceride lipase IC50 = 6918.31 nM 5.16 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