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Compound Detail

CHEMBL138328

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CS(=O)(=O)c1ccc(S(=O)(=O)NCCCCC(CCCc2cccnc2)CCC(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL138328
Phase Preclinical
Structure Type MOL
InChI Key OAXBBGNNHAZHGP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

496.6
MW (Da)
3.44
ALogP
6
HBA
2
HBD
130.5
PSA (Ų)
0.36
QED
0
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H32N2O6S2
MW 496.65
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.50

Activity Summary

IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thromboxane-A synthase
CHEMBL1835
 IC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thromboxane-A synthase IC50 = 4.0 nM 8.4 In vitro inhibition of Thromboxane A2 synthase 1447738

Literature References

PubMed DOI Target Context # Activities
1447738 10.1021/jm00101a015 Thromboxane-A synthase 1
1447738 10.1021/jm00101a015 Homo sapiens 1

Data from ChEMBL 36 via Core Engine