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Compound Detail

CHEMBL116970

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CC(O)(c1cccnc1)c1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(CCC(=O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL116970
Phase Preclinical
Structure Type MOL
InChI Key PGOWTYFIKKGJRC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

489.0
MW (Da)
3.53
ALogP
5
HBA
3
HBD
116.6
PSA (Ų)
0.40
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25ClN2O5S
MW 488.99
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.89

Activity Summary

IC50 1 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thromboxane-A synthase
CHEMBL1835
 IC50 7.21 7.21 61.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thromboxane-A synthase IC50 = 61.0 nM 7.21 Activity against human platelet microsome Thromboxane synthase 9341919

Literature References

PubMed DOI Target Context # Activities
9341919 10.1021/jm9702793 Thromboxane A2 receptor 1
9341919 10.1021/jm9702793 Thromboxane-A synthase 1

Data from ChEMBL 36 via Core Engine