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Compound Detail

CHEMBL1829807

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CC1=C(OCC(C)C)CC(Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1829807
Phase Preclinical
Structure Type MOL
InChI Key YIMKNSSVHMXTKI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

476.0
MW (Da)
4.94
ALogP
4
HBA
1
HBD
72.5
PSA (Ų)
0.53
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 C25H30ClNO4S
MW 476.04
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.56

Activity Summary

IC50 1 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thromboxane A2 receptor
CHEMBL1795181
 IC50 5.75 5.75 1786.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thromboxane A2 receptor IC50 = 1786.0 nM 5.75 Antagonist activity at mouse prostanoid TP receptor expressed in QBI-HEK 293A ce... 21863799

Literature References

PubMed DOI Target Context # Activities
21863799 10.1021/jm200980u Thromboxane A2 receptor 2

Data from ChEMBL 36 via Core Engine