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Compound Detail

CHEMBL43768

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O=C(O)CCn1ccc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21

Basic Information

ChEMBL ID CHEMBL43768
Phase Preclinical
Structure Type MOL
InChI Key OUJUPARGFPQGIR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
3.06
ALogP
4
HBA
2
HBD
88.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15FN2O4S
MW 362.38
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.88

Activity Summary

Kd 1 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thromboxane A2 receptor
CHEMBL3156
Kd 8.43 8.43 3.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thromboxane A2 receptor Kd = 3.715 nM 8.43 Compound was tested for TXA2 receptor antagonism by measuring its ability to inh... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(96)00299-5 Thromboxane A2 receptor 1
- 10.1016/0960-894X(96)00299-5 Thromboxane-A synthase 1

Data from ChEMBL 36 via Core Engine