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Compound Detail

CHEMBL115636

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CN(C)S(=O)(=O)NCCc1cc(CCC(=O)O)cc(Cc2cccnc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL115636
Phase Preclinical
Structure Type MOL
InChI Key KYHWNHYXJBSHSD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

391.5
MW (Da)
1.63
ALogP
4
HBA
2
HBD
99.6
PSA (Ų)
0.64
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 C19H25N3O4S
MW 391.49
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.67

Activity Summary

IC50 1 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thromboxane-A synthase
CHEMBL1835
 IC50 7.66 7.66 22.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thromboxane-A synthase IC50 = 22.0 nM 7.66 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