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Compound Detail

CHEMBL3335483

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O=C1C(C2CCCCC2)=C(O)CC1Cc1cccc(CCNS(=O)(=O)c2ccc(Cl)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3335483
Phase Preclinical
Structure Type MOL
InChI Key XHQGHWHPDAWUIA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

488.1
MW (Da)
5.38
ALogP
4
HBA
2
HBD
83.5
PSA (Ų)
0.52
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30ClNO4S
MW 488.05
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.44

Activity Summary

IC50 1 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thromboxane A2 receptor
CHEMBL2069
 IC50 6.05 6.05 892.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thromboxane A2 receptor IC50 = 892.0 nM 6.05 Antagonist activity against human thromboxane A2 receptor alpha expressed in QBI... 25221659

Literature References

PubMed DOI Target Context # Activities
25221659 10.1021/ml5002085 Thromboxane A2 receptor 2

Data from ChEMBL 36 via Core Engine