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Compound Detail

CHEMBL26694

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O=C([O-])c1ccc2c(c1)CCC(Cc1cncs1)C2.[Na+]

Basic Information

ChEMBL ID CHEMBL26694
Phase Preclinical
Structure Type MOL
InChI Key IQWLIFKRJYJVKF-UHFFFAOYSA-M
Parent Compound CHEMBL1204802
Active Moiety CHEMBL1204802
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

273.4
MW (Da)
3.19
ALogP
3
HBA
1
HBD
50.2
PSA (Ų)
0.93
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14NNaO2S
MW 295.34
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.26

Activity Summary

IC50 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
IC50 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 140.0 nM 6.85 In vitro inhibition of thromboxane A2 production in rat platelet-rich plasma. 2724303

Literature References

PubMed DOI Target Context # Activities
2724303 10.1021/jm00126a031 Rattus norvegicus 9

Data from ChEMBL 36 via Core Engine