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Compound Detail

CHEMBL121289

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CS(=O)(=O)c1ccc(/C(=N\OCCCCC(=O)O)C(Cc2ccccc2)n2ccnc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL121289
Phase Preclinical
Structure Type MOL
InChI Key HUEHGTXCHOBDGH-SHHOIMCASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

469.6
MW (Da)
3.75
ALogP
7
HBA
1
HBD
110.8
PSA (Ų)
0.25
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N3O5S
MW 469.56
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.83

Activity Summary

IC50 1 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thromboxane A2 receptor
CHEMBL2069
 IC50 4.68 4.68 21000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thromboxane A2 receptor IC50 = 21000.0 nM 4.68 In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 295... 7932586

Literature References

PubMed DOI Target Context # Activities
7932586 10.1021/jm00047a016 Thromboxane-A synthase 2
7932586 10.1021/jm00047a016 Thromboxane A2 receptor 1

Data from ChEMBL 36 via Core Engine