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Compound Detail

CHEMBL550868

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CN([C@@H]1CCc2c(c3ccncc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL550868
Phase Preclinical
Structure Type MOL
InChI Key UHMQYWPLWZKMOS-CQSZACIVSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
2.44
ALogP
5
HBA
1
HBD
92.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20FN3O4S
MW 417.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.42

Activity Summary

IC50 3 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Blood
CHEMBL613416
 IC50 6.34 6.34 452.0 1
Prostaglandin D2 receptor 2
CHEMBL5071
 IC50 6.07 6.05 860.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Blood IC50 = 452.0 nM 6.34 Inhibition of eosinophil degranulation in human whole blood assessed as change i... 19608418
Prostaglandin D2 receptor 2 IC50 = 860.0 nM 6.07 Displacement of [3H]PGD2 from human prostaglandin D2 receptor 19608418
Prostaglandin D2 receptor 2 IC50 = 940.0 nM 6.03 Displacement of [3H]PGD2 from human prostaglandin D2 receptor in presence of hum... 19608418

Literature References

PubMed DOI Target Context # Activities
19608418 10.1016/j.bmcl.2009.06.085 Prostaglandin D2 receptor 2 2
19608418 10.1016/j.bmcl.2009.06.085 Cytochrome P450 3A4 2
19608418 10.1016/j.bmcl.2009.06.085 Blood 1
19608418 10.1016/j.bmcl.2009.06.085 Prostaglandin D2 receptor 1
19608418 10.1016/j.bmcl.2009.06.085 Thromboxane A2 receptor 1
19608418 10.1016/j.bmcl.2009.06.085 Prostacyclin receptor 1
19608418 10.1016/j.bmcl.2009.06.085 Cytochrome P450 2C9 1
19608418 10.1016/j.bmcl.2009.06.085 Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine