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Compound Detail

CHEMBL550465

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CN([C@@H]1CCc2c(c3ncccc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL550465
Phase Preclinical
Structure Type MOL
InChI Key VGQBIBJVDNWZRI-CQSZACIVSA-N
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
9
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 -1.58

Activity Summary

IC50 3 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Blood
CHEMBL613416
 IC50 9.0 9.0 1.0 1
Prostaglandin D2 receptor 2
CHEMBL5071
 IC50 8.22 8.09 6.0 2

Pharmacokinetic Data

Parameter Value Units Species
Cmax 770.0 nM Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Blood IC50 = 1.0 nM 9.0 Inhibition of eosinophil degranulation in human whole blood assessed as change i... 19608418
Prostaglandin D2 receptor 2 IC50 = 6.0 nM 8.22 Displacement of [3H]PGD2 from human prostaglandin D2 receptor 19608418
Prostaglandin D2 receptor 2 IC50 = 11.0 nM 7.96 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 Mus musculus 4
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