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Compound Detail

CHEMBL1829809

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CCC1=C(OCC(C)C)CC(Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1829809
Phase Preclinical
Structure Type MOL
InChI Key PUALCUXULIBFJD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

490.1
MW (Da)
5.33
ALogP
4
HBA
1
HBD
72.5
PSA (Ų)
0.46
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32ClNO4S
MW 490.07
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.51

Activity Summary

IC50 2 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thromboxane A2 receptor
CHEMBL1795181
 IC50 6.33 6.33 463.0 1
Thromboxane A2 receptor
CHEMBL2069
 IC50 5.42 5.42 3801.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thromboxane A2 receptor IC50 = 463.0 nM 6.33 Antagonist activity at mouse prostanoid TP receptor expressed in QBI-HEK 293A ce... 21863799
Thromboxane A2 receptor IC50 = 3801.0 nM 5.42 Antagonist activity at human 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