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Compound Detail

CHEMBL124974

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C[S+]([O-])c1ccc(/C=C2\C=C(CCN3CCOCC3)c3ccccc32)cc1

Basic Information

ChEMBL ID CHEMBL124974
Phase Preclinical
Structure Type MOL
InChI Key SVQVHQODJJBBMR-CAPFRKAQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
4.08
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25NO2S
MW 379.53
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.24

Activity Summary

IC50 1 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mus musculus
CHEMBL375
IC50 6.72 6.72 190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mus musculus IC50 = 190.0 nM 6.72 Concentration required for inhibition of electrically stimulated contraction of ... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00040-Z Mus musculus 2
- 10.1016/0960-894X(95)00040-Z Prostaglandin-H2 D-isomerase 1
- 10.1016/0960-894X(95)00040-Z Cannabinoid receptor 1

Data from ChEMBL 36 via Core Engine