QAV680

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Synonyms
Status
Molecule Category UNKNOWN
UNII 0E3D72URPD

Structure

InChI Key YOPFAMROKXHVCQ-UHFFFAOYSA-N
Smiles Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)cc1
InChI
InChI=1S/C18H18N2O4S/c1-12-16(10-17(21)22)15-4-3-9-19-18(15)20(12)11-13-5-7-14(8-6-13)25(2,23)24/h3-9H,10-11H2,1-2H3,(H,21,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H18N2O4S
Molecular Weight 358.42
AlogP 2.42
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 89.26
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 25.0

Bioactivity

Mechanism of Action Action Reference
G protein-coupled receptor 44 antagonist ANTAGONIST PubMed
Protein: G protein-coupled receptor 44
Description: Prostaglandin D2 receptor 2
Organism : Homo sapiens
Q9Y5Y4 ENSG00000183134
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR) Prostanoid receptor
- 3-102 15 36-36 -
Assay Description Organism Bioactivity Reference
Inhibition of DK-PGD2-induced IL-13 production in human CD4+ Th2 cells after 6 to 8 hrs Homo sapiens 25.0 nM
Inhibition of DK-PGD2-induced IL-5 production in human CD4+ Th2 cells after 6 to 8 hrs Homo sapiens 59.0 nM
Antagonist activity at CRTh2 receptor in human whole blood assessed as inhibition of DK-PGD2-induced eosinophil shape change after 5 mins by flow cytometry Homo sapiens 31.0 nM
Antagonist activity at CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change after 5 mins by flow cytometry Homo sapiens 102.0 nM
Antagonist activity at CRTh2 receptor in human isolated eosinophil assessed as inhibition of delta12-PGJ2-induced shape change after 5 mins by flow cytometry Homo sapiens 3.0 nM
Antagonist activity at CRTh2 receptor in human isolated eosinophil assessed as inhibition of delta12-PGD2-induced shape change after 5 mins by flow cytometry Homo sapiens 4.0 nM
Antagonist activity at CRTh2 receptor in human isolated eosinophil assessed as inhibition of 11-Dehydro-TXB2-induced shape change after 5 mins by flow cytometry Homo sapiens 4.0 nM
Antagonist activity at mouse CRTh2 receptor expressed in CHO-K1 cells assessed as inhibition of [125S]-GTP-gamma-S binding after 50 mins by liquid scintillation counting Mus musculus 94.0 nM
Displacement of [3H]-prostaglandin D2 from mouse CRTh2 receptor expressed in CHO cells after 2 hrs Mus musculus 10.0 nM
Antagonist activity at CRTh2 receptor in human isolated eosinophil assessed as inhibition of DK-PGD2-induced shape change after 5 mins by flow cytometry Homo sapiens 5.0 nM
Antagonist activity at human CRTh2 receptor expressed in CHO cells assessed as inhibition of prostaglandin D2 and forskolin-induced cAMP accumulation after 45 mins Homo sapiens 37.0 nM
Displacement of [3H]-prostaglandin D2 from human CRTh2 receptor expressed in CHO cells after 2 hrs Homo sapiens 36.0 nM
Displacement of [3H]-PGD2 from human CRTh2 expressed in CHO-K1 cell membranes incubated for 1 hr by SPA binding assay Homo sapiens 29.0 nM
Antagonist activity against human CRTh2 expressed in CHO-K1 cells assessed as inhibition of PGD2-mediated attenuation of forskolin-induced cAMP accumulation incubated for 60 mins by scintillation counting method Homo sapiens 21.0 nM
Displacement of [3H]PGD2 from human DP2 receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay Homo sapiens 36.0 nM
Antagonist activity at DP2 receptor in human isolated eosinophils assessed as inhibition of DK-PGD2-induced shape change preincubated for 5 mins followed by DK-PGD2 addition measured after 5 mins by flow cytometry Homo sapiens 5.0 nM
Antagonist activity at DP2 receptor in human whole assessed as inhibition of DK-PGD2-induced eosinophils shape change preincubated for 5 mins followed by DK-PGD2 addition measured after 5 mins by flow cytometry Homo sapiens 31.0 nM
In vivo antagonist activity at DP2 receptor in Sprague-Dawley rat DK-PGD2-induced pulmonary eosinophilia mechanistic model assessed inhibition of eosinophilia in broncho alveolar lavage fluid at 0.1 to 0.3 mg/kg, po pretreated for 40 mins starting at 2 hrs post IL-5 administration followed by DK-PGD2 administration measured after 2 hrs Rattus norvegicus 40.0 nM
Antagonist activity at DP2 receptor in CD4-positive human TH2 cells assessed as inhibition of DK-PGD2-induced IL-5 production after 6 to 8 hrs Homo sapiens 59.0 nM
Antagonist activity at DP2 receptor in CD4-positive human TH2 cells assessed as inhibition of DK-PGD2-induced IL-13 production after 6 to 8 hrs Homo sapiens 25.0 nM
Displacement of [3H]NVP-QAW039 from human DP2 receptor expressed in CHO cell membranes by TopCount scintillation assay Homo sapiens 15.14 nM

Cross References

Resources Reference
ChEMBL CHEMBL2442750
DrugBank DB11658
FDA SRS 0E3D72URPD
Guide to Pharmacology 8996
SureChEMBL SCHEMBL1941180
ZINC ZINC000034600373
CONTENTS