Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL115805

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(O)CCc1cc(CCS(=O)(=O)c2ccccc2)cc(Cc2cccnc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL115805
Phase Preclinical
Structure Type MOL
InChI Key HOJVQVXWXVDWQZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
3.71
ALogP
4
HBA
1
HBD
84.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23NO4S
MW 409.51
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.67

Activity Summary

IC50 1 meas. best 7.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thromboxane-A synthase
CHEMBL1835
 IC50 7.32 7.32 48.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thromboxane-A synthase IC50 = 48.0 nM 7.32 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