lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)c2c(F)cccc2F)cc1
InChIKey: PNTDHUWNWWPFQD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Cell Culture Conditions: CHO-K1 cells previously transfected with G-alpha 16 were subsequently transfected with the human CRTH2 receptor and the neomycin resistance gene. Following selection in 800 ug/mL G418 (geneticin), individual clones were assayed for their receptor expression based on staining with an anti human CRTH2 IgG, followed by assaying for their response to 13,14-dihydro-15-keto Prostaglandin D2 (DK-PDG2) (ligand) in the Ca2+ Flux assay. Positive clones were then cloned by limiting dilution cloning. The transfected cells were cultured in Ham's F-12 medium supplemented with 10% fetal bovine serum, 2 mM glutamine, 100 U/mL penicillin/100 ug/mL streptomycin, 200 ug/mL hygromycin B, and 800 ug/mL G418 (geneticin). Cells were harvested with trypsin-EDTA (trypsin-ethylenediaminetetraacetic acid) and counted using ViaCount reagent (from Guava Technologies, Inc. which contains two DNA-binding dyes.
Measurement: IC50 = 311.5 nM (pChEMBL 6.510000228881836)
Descriptors: MW 486.92, ALogP 6.21, HBA 3, HBD 1, PSA 71.44, QED 0.36
Compound (SMILES): Cc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: XEWLFKHFQKHTIP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Cell Culture Conditions: CHO-K1 cells previously transfected with G-alpha 16 were subsequently transfected with the human CRTH2 receptor and the neomycin resistance gene. Following selection in 800 ug/mL G418 (geneticin), individual clones were assayed for their receptor expression based on staining with an anti human CRTH2 IgG, followed by assaying for their response to 13,14-dihydro-15-keto Prostaglandin D2 (DK-PDG2) (ligand) in the Ca2+ Flux assay. Positive clones were then cloned by limiting dilution cloning. The transfected cells were cultured in Ham's F-12 medium supplemented with 10% fetal bovine serum, 2 mM glutamine, 100 U/mL penicillin/100 ug/mL streptomycin, 200 ug/mL hygromycin B, and 800 ug/mL G418 (geneticin). Cells were harvested with trypsin-EDTA (trypsin-ethylenediaminetetraacetic acid) and counted using ViaCount reagent (from Guava Technologies, Inc. which contains two DNA-binding dyes.
Measurement: IC50 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 586.94, ALogP 7.97, HBA 3, HBD 1, PSA 71.44, QED 0.24
Compound (SMILES): Cc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIKey: BPUFCCHRWQLTQL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Cell Culture Conditions: CHO-K1 cells previously transfected with G-alpha 16 were subsequently transfected with the human CRTH2 receptor and the neomycin resistance gene. Following selection in 800 ug/mL G418 (geneticin), individual clones were assayed for their receptor expression based on staining with an anti human CRTH2 IgG, followed by assaying for their response to 13,14-dihydro-15-keto Prostaglandin D2 (DK-PDG2) (ligand) in the Ca2+ Flux assay. Positive clones were then cloned by limiting dilution cloning. The transfected cells were cultured in Ham's F-12 medium supplemented with 10% fetal bovine serum, 2 mM glutamine, 100 U/mL penicillin/100 ug/mL streptomycin, 200 ug/mL hygromycin B, and 800 ug/mL G418 (geneticin). Cells were harvested with trypsin-EDTA (trypsin-ethylenediaminetetraacetic acid) and counted using ViaCount reagent (from Guava Technologies, Inc. which contains two DNA-binding dyes.
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 519.83, ALogP 7.24, HBA 3, HBD 1, PSA 71.44, QED 0.3
Compound (SMILES): Cc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1
InChIKey: COCKAQCWERQDCP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Cell Culture Conditions: CHO-K1 cells previously transfected with G-alpha 16 were subsequently transfected with the human CRTH2 receptor and the neomycin resistance gene. Following selection in 800 ug/mL G418 (geneticin), individual clones were assayed for their receptor expression based on staining with an anti human CRTH2 IgG, followed by assaying for their response to 13,14-dihydro-15-keto Prostaglandin D2 (DK-PDG2) (ligand) in the Ca2+ Flux assay. Positive clones were then cloned by limiting dilution cloning. The transfected cells were cultured in Ham's F-12 medium supplemented with 10% fetal bovine serum, 2 mM glutamine, 100 U/mL penicillin/100 ug/mL streptomycin, 200 ug/mL hygromycin B, and 800 ug/mL G418 (geneticin). Cells were harvested with trypsin-EDTA (trypsin-ethylenediaminetetraacetic acid) and counted using ViaCount reagent (from Guava Technologies, Inc. which contains two DNA-binding dyes.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 486.92, ALogP 6.21, HBA 3, HBD 1, PSA 71.44, QED 0.36
Compound (SMILES): Cc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1
InChIKey: ZGJCJCNIACMOBQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Cell Culture Conditions: CHO-K1 cells previously transfected with G-alpha 16 were subsequently transfected with the human CRTH2 receptor and the neomycin resistance gene. Following selection in 800 ug/mL G418 (geneticin), individual clones were assayed for their receptor expression based on staining with an anti human CRTH2 IgG, followed by assaying for their response to 13,14-dihydro-15-keto Prostaglandin D2 (DK-PDG2) (ligand) in the Ca2+ Flux assay. Positive clones were then cloned by limiting dilution cloning. The transfected cells were cultured in Ham's F-12 medium supplemented with 10% fetal bovine serum, 2 mM glutamine, 100 U/mL penicillin/100 ug/mL streptomycin, 200 ug/mL hygromycin B, and 800 ug/mL G418 (geneticin). Cells were harvested with trypsin-EDTA (trypsin-ethylenediaminetetraacetic acid) and counted using ViaCount reagent (from Guava Technologies, Inc. which contains two DNA-binding dyes.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 483.95, ALogP 6.04, HBA 3, HBD 2, PSA 83.47, QED 0.35
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(-c3c(C)c(CC(=O)O)cc4ccc(Cl)cc34)cc2)cc1
InChIKey: BFSKIKCELKYDJT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Cell Culture Conditions: CHO-K1 cells previously transfected with G-alpha 16 were subsequently transfected with the human CRTH2 receptor and the neomycin resistance gene. Following selection in 800 ug/mL G418 (geneticin), individual clones were assayed for their receptor expression based on staining with an anti human CRTH2 IgG, followed by assaying for their response to 13,14-dihydro-15-keto Prostaglandin D2 (DK-PDG2) (ligand) in the Ca2+ Flux assay. Positive clones were then cloned by limiting dilution cloning. The transfected cells were cultured in Ham's F-12 medium supplemented with 10% fetal bovine serum, 2 mM glutamine, 100 U/mL penicillin/100 ug/mL streptomycin, 200 ug/mL hygromycin B, and 800 ug/mL G418 (geneticin). Cells were harvested with trypsin-EDTA (trypsin-ethylenediaminetetraacetic acid) and counted using ViaCount reagent (from Guava Technologies, Inc. which contains two DNA-binding dyes.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 479.99, ALogP 6.2, HBA 3, HBD 2, PSA 83.47, QED 0.34
Compound (SMILES): Cc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: WESDUNUZRXVCQO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Cell Culture Conditions: CHO-K1 cells previously transfected with G-alpha 16 were subsequently transfected with the human CRTH2 receptor and the neomycin resistance gene. Following selection in 800 ug/mL G418 (geneticin), individual clones were assayed for their receptor expression based on staining with an anti human CRTH2 IgG, followed by assaying for their response to 13,14-dihydro-15-keto Prostaglandin D2 (DK-PDG2) (ligand) in the Ca2+ Flux assay. Positive clones were then cloned by limiting dilution cloning. The transfected cells were cultured in Ham's F-12 medium supplemented with 10% fetal bovine serum, 2 mM glutamine, 100 U/mL penicillin/100 ug/mL streptomycin, 200 ug/mL hygromycin B, and 800 ug/mL G418 (geneticin). Cells were harvested with trypsin-EDTA (trypsin-ethylenediaminetetraacetic acid) and counted using ViaCount reagent (from Guava Technologies, Inc. which contains two DNA-binding dyes.
Measurement: IC50 = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 549.95, ALogP 6.8, HBA 4, HBD 2, PSA 92.7, QED 0.26
Compound (SMILES): Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(-c2c(C)c(CC(=O)O)cc3ccc(Cl)cc23)cc1
InChIKey: QZUAMLZKQXLVCL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Cell Culture Conditions: CHO-K1 cells previously transfected with G-alpha 16 were subsequently transfected with the human CRTH2 receptor and the neomycin resistance gene. Following selection in 800 ug/mL G418 (geneticin), individual clones were assayed for their receptor expression based on staining with an anti human CRTH2 IgG, followed by assaying for their response to 13,14-dihydro-15-keto Prostaglandin D2 (DK-PDG2) (ligand) in the Ca2+ Flux assay. Positive clones were then cloned by limiting dilution cloning. The transfected cells were cultured in Ham's F-12 medium supplemented with 10% fetal bovine serum, 2 mM glutamine, 100 U/mL penicillin/100 ug/mL streptomycin, 200 ug/mL hygromycin B, and 800 ug/mL G418 (geneticin). Cells were harvested with trypsin-EDTA (trypsin-ethylenediaminetetraacetic acid) and counted using ViaCount reagent (from Guava Technologies, Inc. which contains two DNA-binding dyes.
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 514.43, ALogP 6.86, HBA 3, HBD 2, PSA 83.47, QED 0.29
Compound (SMILES): Cc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1
InChIKey: OCYFULQWYCOSIT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Cell Culture Conditions: CHO-K1 cells previously transfected with G-alpha 16 were subsequently transfected with the human CRTH2 receptor and the neomycin resistance gene. Following selection in 800 ug/mL G418 (geneticin), individual clones were assayed for their receptor expression based on staining with an anti human CRTH2 IgG, followed by assaying for their response to 13,14-dihydro-15-keto Prostaglandin D2 (DK-PDG2) (ligand) in the Ca2+ Flux assay. Positive clones were then cloned by limiting dilution cloning. The transfected cells were cultured in Ham's F-12 medium supplemented with 10% fetal bovine serum, 2 mM glutamine, 100 U/mL penicillin/100 ug/mL streptomycin, 200 ug/mL hygromycin B, and 800 ug/mL G418 (geneticin). Cells were harvested with trypsin-EDTA (trypsin-ethylenediaminetetraacetic acid) and counted using ViaCount reagent (from Guava Technologies, Inc. which contains two DNA-binding dyes.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 500.4, ALogP 6.55, HBA 3, HBD 2, PSA 83.47, QED 0.31
Compound (SMILES): Cc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: PQLNRVQDMVECQP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Cell Culture Conditions: CHO-K1 cells previously transfected with G-alpha 16 were subsequently transfected with the human CRTH2 receptor and the neomycin resistance gene. Following selection in 800 ug/mL G418 (geneticin), individual clones were assayed for their receptor expression based on staining with an anti human CRTH2 IgG, followed by assaying for their response to 13,14-dihydro-15-keto Prostaglandin D2 (DK-PDG2) (ligand) in the Ca2+ Flux assay. Positive clones were then cloned by limiting dilution cloning. The transfected cells were cultured in Ham's F-12 medium supplemented with 10% fetal bovine serum, 2 mM glutamine, 100 U/mL penicillin/100 ug/mL streptomycin, 200 ug/mL hygromycin B, and 800 ug/mL G418 (geneticin). Cells were harvested with trypsin-EDTA (trypsin-ethylenediaminetetraacetic acid) and counted using ViaCount reagent (from Guava Technologies, Inc. which contains two DNA-binding dyes.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 443.95, ALogP 4.88, HBA 3, HBD 1, PSA 74.68, QED 0.61
Compound (SMILES): Cc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: AUUFENDKQYKJBW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Cell Culture Conditions: CHO-K1 cells previously transfected with G-alpha 16 were subsequently transfected with the human CRTH2 receptor and the neomycin resistance gene. Following selection in 800 ug/mL G418 (geneticin), individual clones were assayed for their receptor expression based on staining with an anti human CRTH2 IgG, followed by assaying for their response to 13,14-dihydro-15-keto Prostaglandin D2 (DK-PDG2) (ligand) in the Ca2+ Flux assay. Positive clones were then cloned by limiting dilution cloning. The transfected cells were cultured in Ham's F-12 medium supplemented with 10% fetal bovine serum, 2 mM glutamine, 100 U/mL penicillin/100 ug/mL streptomycin, 200 ug/mL hygromycin B, and 800 ug/mL G418 (geneticin). Cells were harvested with trypsin-EDTA (trypsin-ethylenediaminetetraacetic acid) and counted using ViaCount reagent (from Guava Technologies, Inc. which contains two DNA-binding dyes.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 457.98, ALogP 5.27, HBA 3, HBD 1, PSA 74.68, QED 0.57
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-c2c(C)c(CC(=O)O)cc3ccc(Cl)cc23)cc1
InChIKey: QFJIHRMMKHYNOG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Cell Culture Conditions: CHO-K1 cells previously transfected with G-alpha 16 were subsequently transfected with the human CRTH2 receptor and the neomycin resistance gene. Following selection in 800 ug/mL G418 (geneticin), individual clones were assayed for their receptor expression based on staining with an anti human CRTH2 IgG, followed by assaying for their response to 13,14-dihydro-15-keto Prostaglandin D2 (DK-PDG2) (ligand) in the Ca2+ Flux assay. Positive clones were then cloned by limiting dilution cloning. The transfected cells were cultured in Ham's F-12 medium supplemented with 10% fetal bovine serum, 2 mM glutamine, 100 U/mL penicillin/100 ug/mL streptomycin, 200 ug/mL hygromycin B, and 800 ug/mL G418 (geneticin). Cells were harvested with trypsin-EDTA (trypsin-ethylenediaminetetraacetic acid) and counted using ViaCount reagent (from Guava Technologies, Inc. which contains two DNA-binding dyes.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 445.97, ALogP 5.13, HBA 3, HBD 1, PSA 74.68, QED 0.55
Compound (SMILES): Cc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChIKey: QSKPDDMBZVXLAN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Cell Culture Conditions: CHO-K1 cells previously transfected with G-alpha 16 were subsequently transfected with the human CRTH2 receptor and the neomycin resistance gene. Following selection in 800 ug/mL G418 (geneticin), individual clones were assayed for their receptor expression based on staining with an anti human CRTH2 IgG, followed by assaying for their response to 13,14-dihydro-15-keto Prostaglandin D2 (DK-PDG2) (ligand) in the Ca2+ Flux assay. Positive clones were then cloned by limiting dilution cloning. The transfected cells were cultured in Ham's F-12 medium supplemented with 10% fetal bovine serum, 2 mM glutamine, 100 U/mL penicillin/100 ug/mL streptomycin, 200 ug/mL hygromycin B, and 800 ug/mL G418 (geneticin). Cells were harvested with trypsin-EDTA (trypsin-ethylenediaminetetraacetic acid) and counted using ViaCount reagent (from Guava Technologies, Inc. which contains two DNA-binding dyes.
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 472.01, ALogP 5.71, HBA 3, HBD 2, PSA 83.47, QED 0.48
Compound (SMILES): Cc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)NC(C)C)cc1
InChIKey: WGYSHYNPQBVCRE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Cell Culture Conditions: CHO-K1 cells previously transfected with G-alpha 16 were subsequently transfected with the human CRTH2 receptor and the neomycin resistance gene. Following selection in 800 ug/mL G418 (geneticin), individual clones were assayed for their receptor expression based on staining with an anti human CRTH2 IgG, followed by assaying for their response to 13,14-dihydro-15-keto Prostaglandin D2 (DK-PDG2) (ligand) in the Ca2+ Flux assay. Positive clones were then cloned by limiting dilution cloning. The transfected cells were cultured in Ham's F-12 medium supplemented with 10% fetal bovine serum, 2 mM glutamine, 100 U/mL penicillin/100 ug/mL streptomycin, 200 ug/mL hygromycin B, and 800 ug/mL G418 (geneticin). Cells were harvested with trypsin-EDTA (trypsin-ethylenediaminetetraacetic acid) and counted using ViaCount reagent (from Guava Technologies, Inc. which contains two DNA-binding dyes.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 431.94, ALogP 4.78, HBA 3, HBD 2, PSA 83.47, QED 0.59
Compound (SMILES): Cc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIKey: LKDYPBWTCXKBQF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Cell Culture Conditions: CHO-K1 cells previously transfected with G-alpha 16 were subsequently transfected with the human CRTH2 receptor and the neomycin resistance gene. Following selection in 800 ug/mL G418 (geneticin), individual clones were assayed for their receptor expression based on staining with an anti human CRTH2 IgG, followed by assaying for their response to 13,14-dihydro-15-keto Prostaglandin D2 (DK-PDG2) (ligand) in the Ca2+ Flux assay. Positive clones were then cloned by limiting dilution cloning. The transfected cells were cultured in Ham's F-12 medium supplemented with 10% fetal bovine serum, 2 mM glutamine, 100 U/mL penicillin/100 ug/mL streptomycin, 200 ug/mL hygromycin B, and 800 ug/mL G418 (geneticin). Cells were harvested with trypsin-EDTA (trypsin-ethylenediaminetetraacetic acid) and counted using ViaCount reagent (from Guava Technologies, Inc. which contains two DNA-binding dyes.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 479.99, ALogP 5.57, HBA 3, HBD 2, PSA 83.47, QED 0.36
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2ccc(-c3c(C)c(CC(=O)O)cc4ccc(Cl)cc34)cc2)cc1
InChIKey: UFRBTMKNNZCDBJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Cell Culture Conditions: CHO-K1 cells previously transfected with G-alpha 16 were subsequently transfected with the human CRTH2 receptor and the neomycin resistance gene. Following selection in 800 ug/mL G418 (geneticin), individual clones were assayed for their receptor expression based on staining with an anti human CRTH2 IgG, followed by assaying for their response to 13,14-dihydro-15-keto Prostaglandin D2 (DK-PDG2) (ligand) in the Ca2+ Flux assay. Positive clones were then cloned by limiting dilution cloning. The transfected cells were cultured in Ham's F-12 medium supplemented with 10% fetal bovine serum, 2 mM glutamine, 100 U/mL penicillin/100 ug/mL streptomycin, 200 ug/mL hygromycin B, and 800 ug/mL G418 (geneticin). Cells were harvested with trypsin-EDTA (trypsin-ethylenediaminetetraacetic acid) and counted using ViaCount reagent (from Guava Technologies, Inc. which contains two DNA-binding dyes.
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 510.01, ALogP 5.58, HBA 4, HBD 2, PSA 92.7, QED 0.32
Compound (SMILES): COc1ccc(CN(C(C)C)S(=O)(=O)c2ccc(-c3c(C)c(CC(=O)O)cc4ccc(Cl)cc34)cc2)cc1
InChIKey: LFOFIUHAIJLWJO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Cell Culture Conditions: CHO-K1 cells previously transfected with G-alpha 16 were subsequently transfected with the human CRTH2 receptor and the neomycin resistance gene. Following selection in 800 ug/mL G418 (geneticin), individual clones were assayed for their receptor expression based on staining with an anti human CRTH2 IgG, followed by assaying for their response to 13,14-dihydro-15-keto Prostaglandin D2 (DK-PDG2) (ligand) in the Ca2+ Flux assay. Positive clones were then cloned by limiting dilution cloning. The transfected cells were cultured in Ham's F-12 medium supplemented with 10% fetal bovine serum, 2 mM glutamine, 100 U/mL penicillin/100 ug/mL streptomycin, 200 ug/mL hygromycin B, and 800 ug/mL G418 (geneticin). Cells were harvested with trypsin-EDTA (trypsin-ethylenediaminetetraacetic acid) and counted using ViaCount reagent (from Guava Technologies, Inc. which contains two DNA-binding dyes.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 552.09, ALogP 6.7, HBA 4, HBD 1, PSA 83.91, QED 0.25
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(-c3c(C)c(CC(=O)O)cc4ccc(F)cc34)cc2)cc1
InChIKey: HQJFZYQXRRPYBC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Cell Culture Conditions: CHO-K1 cells previously transfected with G-alpha 16 were subsequently transfected with the human CRTH2 receptor and the neomycin resistance gene. Following selection in 800 ug/mL G418 (geneticin), individual clones were assayed for their receptor expression based on staining with an anti human CRTH2 IgG, followed by assaying for their response to 13,14-dihydro-15-keto Prostaglandin D2 (DK-PDG2) (ligand) in the Ca2+ Flux assay. Positive clones were then cloned by limiting dilution cloning. The transfected cells were cultured in Ham's F-12 medium supplemented with 10% fetal bovine serum, 2 mM glutamine, 100 U/mL penicillin/100 ug/mL streptomycin, 200 ug/mL hygromycin B, and 800 ug/mL G418 (geneticin). Cells were harvested with trypsin-EDTA (trypsin-ethylenediaminetetraacetic acid) and counted using ViaCount reagent (from Guava Technologies, Inc. which contains two DNA-binding dyes.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 463.53, ALogP 5.69, HBA 3, HBD 2, PSA 83.47, QED 0.38
Compound (SMILES): Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(-c2c(C)c(CC(=O)O)cc3ccc(F)cc23)cc1
InChIKey: STMLDSVWAIGLJR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Cell Culture Conditions: CHO-K1 cells previously transfected with G-alpha 16 were subsequently transfected with the human CRTH2 receptor and the neomycin resistance gene. Following selection in 800 ug/mL G418 (geneticin), individual clones were assayed for their receptor expression based on staining with an anti human CRTH2 IgG, followed by assaying for their response to 13,14-dihydro-15-keto Prostaglandin D2 (DK-PDG2) (ligand) in the Ca2+ Flux assay. Positive clones were then cloned by limiting dilution cloning. The transfected cells were cultured in Ham's F-12 medium supplemented with 10% fetal bovine serum, 2 mM glutamine, 100 U/mL penicillin/100 ug/mL streptomycin, 200 ug/mL hygromycin B, and 800 ug/mL G418 (geneticin). Cells were harvested with trypsin-EDTA (trypsin-ethylenediaminetetraacetic acid) and counted using ViaCount reagent (from Guava Technologies, Inc. which contains two DNA-binding dyes.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 497.98, ALogP 6.34, HBA 3, HBD 2, PSA 83.47, QED 0.33
Compound (SMILES): Cc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1
InChIKey: OEBCAPBSYGGAKP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Cell Culture Conditions: CHO-K1 cells previously transfected with G-alpha 16 were subsequently transfected with the human CRTH2 receptor and the neomycin resistance gene. Following selection in 800 ug/mL G418 (geneticin), individual clones were assayed for their receptor expression based on staining with an anti human CRTH2 IgG, followed by assaying for their response to 13,14-dihydro-15-keto Prostaglandin D2 (DK-PDG2) (ligand) in the Ca2+ Flux assay. Positive clones were then cloned by limiting dilution cloning. The transfected cells were cultured in Ham's F-12 medium supplemented with 10% fetal bovine serum, 2 mM glutamine, 100 U/mL penicillin/100 ug/mL streptomycin, 200 ug/mL hygromycin B, and 800 ug/mL G418 (geneticin). Cells were harvested with trypsin-EDTA (trypsin-ethylenediaminetetraacetic acid) and counted using ViaCount reagent (from Guava Technologies, Inc. which contains two DNA-binding dyes.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 483.95, ALogP 6.04, HBA 3, HBD 2, PSA 83.47, QED 0.35
Compound (SMILES): Cc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: IVSKDFSTWCWYKU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Cell Culture Conditions: CHO-K1 cells previously transfected with G-alpha 16 were subsequently transfected with the human CRTH2 receptor and the neomycin resistance gene. Following selection in 800 ug/mL G418 (geneticin), individual clones were assayed for their receptor expression based on staining with an anti human CRTH2 IgG, followed by assaying for their response to 13,14-dihydro-15-keto Prostaglandin D2 (DK-PDG2) (ligand) in the Ca2+ Flux assay. Positive clones were then cloned by limiting dilution cloning. The transfected cells were cultured in Ham's F-12 medium supplemented with 10% fetal bovine serum, 2 mM glutamine, 100 U/mL penicillin/100 ug/mL streptomycin, 200 ug/mL hygromycin B, and 800 ug/mL G418 (geneticin). Cells were harvested with trypsin-EDTA (trypsin-ethylenediaminetetraacetic acid) and counted using ViaCount reagent (from Guava Technologies, Inc. which contains two DNA-binding dyes.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 427.5, ALogP 4.37, HBA 3, HBD 1, PSA 74.68, QED 0.66
Compound (SMILES): Cc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: DVPGAWMDHGMNAE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Cell Culture Conditions: CHO-K1 cells previously transfected with G-alpha 16 were subsequently transfected with the human CRTH2 receptor and the neomycin resistance gene. Following selection in 800 ug/mL G418 (geneticin), individual clones were assayed for their receptor expression based on staining with an anti human CRTH2 IgG, followed by assaying for their response to 13,14-dihydro-15-keto Prostaglandin D2 (DK-PDG2) (ligand) in the Ca2+ Flux assay. Positive clones were then cloned by limiting dilution cloning. The transfected cells were cultured in Ham's F-12 medium supplemented with 10% fetal bovine serum, 2 mM glutamine, 100 U/mL penicillin/100 ug/mL streptomycin, 200 ug/mL hygromycin B, and 800 ug/mL G418 (geneticin). Cells were harvested with trypsin-EDTA (trypsin-ethylenediaminetetraacetic acid) and counted using ViaCount reagent (from Guava Technologies, Inc. which contains two DNA-binding dyes.
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 441.52, ALogP 4.76, HBA 3, HBD 1, PSA 74.68, QED 0.62
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-c2c(C)c(CC(=O)O)cc3ccc(F)cc23)cc1
InChIKey: OEFOUMPMQIIMIS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Cell Culture Conditions: CHO-K1 cells previously transfected with G-alpha 16 were subsequently transfected with the human CRTH2 receptor and the neomycin resistance gene. Following selection in 800 ug/mL G418 (geneticin), individual clones were assayed for their receptor expression based on staining with an anti human CRTH2 IgG, followed by assaying for their response to 13,14-dihydro-15-keto Prostaglandin D2 (DK-PDG2) (ligand) in the Ca2+ Flux assay. Positive clones were then cloned by limiting dilution cloning. The transfected cells were cultured in Ham's F-12 medium supplemented with 10% fetal bovine serum, 2 mM glutamine, 100 U/mL penicillin/100 ug/mL streptomycin, 200 ug/mL hygromycin B, and 800 ug/mL G418 (geneticin). Cells were harvested with trypsin-EDTA (trypsin-ethylenediaminetetraacetic acid) and counted using ViaCount reagent (from Guava Technologies, Inc. which contains two DNA-binding dyes.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 429.51, ALogP 4.61, HBA 3, HBD 1, PSA 74.68, QED 0.6
Compound (SMILES): Cc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChIKey: IUNHMIQMZWBBTR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Cell Culture Conditions: CHO-K1 cells previously transfected with G-alpha 16 were subsequently transfected with the human CRTH2 receptor and the neomycin resistance gene. Following selection in 800 ug/mL G418 (geneticin), individual clones were assayed for their receptor expression based on staining with an anti human CRTH2 IgG, followed by assaying for their response to 13,14-dihydro-15-keto Prostaglandin D2 (DK-PDG2) (ligand) in the Ca2+ Flux assay. Positive clones were then cloned by limiting dilution cloning. The transfected cells were cultured in Ham's F-12 medium supplemented with 10% fetal bovine serum, 2 mM glutamine, 100 U/mL penicillin/100 ug/mL streptomycin, 200 ug/mL hygromycin B, and 800 ug/mL G418 (geneticin). Cells were harvested with trypsin-EDTA (trypsin-ethylenediaminetetraacetic acid) and counted using ViaCount reagent (from Guava Technologies, Inc. which contains two DNA-binding dyes.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 455.55, ALogP 5.19, HBA 3, HBD 2, PSA 83.47, QED 0.54
Compound (SMILES): Cc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)NC(C)C)cc1
InChIKey: GXVLEZZXTLMHOF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Cell Culture Conditions: CHO-K1 cells previously transfected with G-alpha 16 were subsequently transfected with the human CRTH2 receptor and the neomycin resistance gene. Following selection in 800 ug/mL G418 (geneticin), individual clones were assayed for their receptor expression based on staining with an anti human CRTH2 IgG, followed by assaying for their response to 13,14-dihydro-15-keto Prostaglandin D2 (DK-PDG2) (ligand) in the Ca2+ Flux assay. Positive clones were then cloned by limiting dilution cloning. The transfected cells were cultured in Ham's F-12 medium supplemented with 10% fetal bovine serum, 2 mM glutamine, 100 U/mL penicillin/100 ug/mL streptomycin, 200 ug/mL hygromycin B, and 800 ug/mL G418 (geneticin). Cells were harvested with trypsin-EDTA (trypsin-ethylenediaminetetraacetic acid) and counted using ViaCount reagent (from Guava Technologies, Inc. which contains two DNA-binding dyes.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 415.49, ALogP 4.27, HBA 3, HBD 2, PSA 83.47, QED 0.63
Compound (SMILES): Cc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIKey: KQVHKZQVBMYITM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Cell Culture Conditions: CHO-K1 cells previously transfected with G-alpha 16 were subsequently transfected with the human CRTH2 receptor and the neomycin resistance gene. Following selection in 800 ug/mL G418 (geneticin), individual clones were assayed for their receptor expression based on staining with an anti human CRTH2 IgG, followed by assaying for their response to 13,14-dihydro-15-keto Prostaglandin D2 (DK-PDG2) (ligand) in the Ca2+ Flux assay. Positive clones were then cloned by limiting dilution cloning. The transfected cells were cultured in Ham's F-12 medium supplemented with 10% fetal bovine serum, 2 mM glutamine, 100 U/mL penicillin/100 ug/mL streptomycin, 200 ug/mL hygromycin B, and 800 ug/mL G418 (geneticin). Cells were harvested with trypsin-EDTA (trypsin-ethylenediaminetetraacetic acid) and counted using ViaCount reagent (from Guava Technologies, Inc. which contains two DNA-binding dyes.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 463.53, ALogP 5.06, HBA 3, HBD 2, PSA 83.47, QED 0.4
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2ccc(-c3c(C)c(CC(=O)O)cc4ccc(F)cc34)cc2)cc1
InChIKey: MMXVOSCIFZKLQJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Cell Culture Conditions: CHO-K1 cells previously transfected with G-alpha 16 were subsequently transfected with the human CRTH2 receptor and the neomycin resistance gene. Following selection in 800 ug/mL G418 (geneticin), individual clones were assayed for their receptor expression based on staining with an anti human CRTH2 IgG, followed by assaying for their response to 13,14-dihydro-15-keto Prostaglandin D2 (DK-PDG2) (ligand) in the Ca2+ Flux assay. Positive clones were then cloned by limiting dilution cloning. The transfected cells were cultured in Ham's F-12 medium supplemented with 10% fetal bovine serum, 2 mM glutamine, 100 U/mL penicillin/100 ug/mL streptomycin, 200 ug/mL hygromycin B, and 800 ug/mL G418 (geneticin). Cells were harvested with trypsin-EDTA (trypsin-ethylenediaminetetraacetic acid) and counted using ViaCount reagent (from Guava Technologies, Inc. which contains two DNA-binding dyes.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 493.56, ALogP 5.07, HBA 4, HBD 2, PSA 92.7, QED 0.36
Compound (SMILES): COc1ccc(CN(C(C)C)S(=O)(=O)c2ccc(-c3c(C)c(CC(=O)O)cc4ccc(F)cc34)cc2)cc1
InChIKey: WNNVMAKRKNCZIZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Cell Culture Conditions: CHO-K1 cells previously transfected with G-alpha 16 were subsequently transfected with the human CRTH2 receptor and the neomycin resistance gene. Following selection in 800 ug/mL G418 (geneticin), individual clones were assayed for their receptor expression based on staining with an anti human CRTH2 IgG, followed by assaying for their response to 13,14-dihydro-15-keto Prostaglandin D2 (DK-PDG2) (ligand) in the Ca2+ Flux assay. Positive clones were then cloned by limiting dilution cloning. The transfected cells were cultured in Ham's F-12 medium supplemented with 10% fetal bovine serum, 2 mM glutamine, 100 U/mL penicillin/100 ug/mL streptomycin, 200 ug/mL hygromycin B, and 800 ug/mL G418 (geneticin). Cells were harvested with trypsin-EDTA (trypsin-ethylenediaminetetraacetic acid) and counted using ViaCount reagent (from Guava Technologies, Inc. which contains two DNA-binding dyes.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 535.64, ALogP 6.19, HBA 4, HBD 1, PSA 83.91, QED 0.28
Compound (SMILES): Cc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(C)(=O)=O)cc1
InChIKey: SEFRLOLAGCRLDS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding Assay: A whole cell receptor binding assay using [3H]ramatroban as the competing radioactive ligand was employed to evaluate the compound binding activity to human CRTH2. The radioactive ligand [3H]ramatroban was synthesized according to Sugimoto et. al. (Eur. J. Pharmacol. 524, 30-37, 2005) to a specific activity of 42 Ci/mmol.A cell line stably expressing human CRTH2 was established by transfecting CHO-K1 cells with two mammalian expression vectors that harbored human CRTH2 and G-alpha16 cDNAs, respectively, using FuGene 6 transfection reagent (from Roche). Stable clones expressing CRTH2 were selected by staining each clone with BM16 (BD Pharmingen from BD Biosciences, a division of Becton, Dickinson and Company), which is a rat monoclonal antibody to human CRTH2. The cells were maintained as monolayer cultures in Ham's F-12 medium containing 10% fetal bovine serum, 100 units/mL penicillin, 100 ug/mL streptomycin, 2 mM glutamine, 0.5 mg/mL G418 (geneticin) for CRTH2.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 372.42, ALogP 3.98, HBA 3, HBD 1, PSA 71.44, QED 0.75
Compound (SMILES): Cc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: NXKKMKFXDGFXEV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding Assay: A whole cell receptor binding assay using [3H]ramatroban as the competing radioactive ligand was employed to evaluate the compound binding activity to human CRTH2. The radioactive ligand [3H]ramatroban was synthesized according to Sugimoto et. al. (Eur. J. Pharmacol. 524, 30-37, 2005) to a specific activity of 42 Ci/mmol.A cell line stably expressing human CRTH2 was established by transfecting CHO-K1 cells with two mammalian expression vectors that harbored human CRTH2 and G-alpha16 cDNAs, respectively, using FuGene 6 transfection reagent (from Roche). Stable clones expressing CRTH2 were selected by staining each clone with BM16 (BD Pharmingen from BD Biosciences, a division of Becton, Dickinson and Company), which is a rat monoclonal antibody to human CRTH2. The cells were maintained as monolayer cultures in Ham's F-12 medium containing 10% fetal bovine serum, 100 units/mL penicillin, 100 ug/mL streptomycin, 2 mM glutamine, 0.5 mg/mL G418 (geneticin) for CRTH2.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 459.95, ALogP 4.12, HBA 4, HBD 1, PSA 83.91, QED 0.62
Compound (SMILES): Cc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)NCCO)cc1
InChIKey: WATVBUYXYHXDRZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Cell Culture Conditions: CHO-K1 cells previously transfected with G-alpha 16 were subsequently transfected with the human CRTH2 receptor and the neomycin resistance gene. Following selection in 800 ug/mL G418 (geneticin), individual clones were assayed for their receptor expression based on staining with an anti human CRTH2 IgG, followed by assaying for their response to 13,14-dihydro-15-keto Prostaglandin D2 (DK-PDG2) (ligand) in the Ca2+ Flux assay. Positive clones were then cloned by limiting dilution cloning. The transfected cells were cultured in Ham's F-12 medium supplemented with 10% fetal bovine serum, 2 mM glutamine, 100 U/mL penicillin/100 ug/mL streptomycin, 200 ug/mL hygromycin B, and 800 ug/mL G418 (geneticin). Cells were harvested with trypsin-EDTA (trypsin-ethylenediaminetetraacetic acid) and counted using ViaCount reagent (from Guava Technologies, Inc. which contains two DNA-binding dyes.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 433.91, ALogP 3.37, HBA 4, HBD 3, PSA 103.7, QED 0.53
Compound (SMILES): Cc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)NCCO)cc1
InChIKey: XXKTZLMYOQTQAQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Cell Culture Conditions: CHO-K1 cells previously transfected with G-alpha 16 were subsequently transfected with the human CRTH2 receptor and the neomycin resistance gene. Following selection in 800 ug/mL G418 (geneticin), individual clones were assayed for their receptor expression based on staining with an anti human CRTH2 IgG, followed by assaying for their response to 13,14-dihydro-15-keto Prostaglandin D2 (DK-PDG2) (ligand) in the Ca2+ Flux assay. Positive clones were then cloned by limiting dilution cloning. The transfected cells were cultured in Ham's F-12 medium supplemented with 10% fetal bovine serum, 2 mM glutamine, 100 U/mL penicillin/100 ug/mL streptomycin, 200 ug/mL hygromycin B, and 800 ug/mL G418 (geneticin). Cells were harvested with trypsin-EDTA (trypsin-ethylenediaminetetraacetic acid) and counted using ViaCount reagent (from Guava Technologies, Inc. which contains two DNA-binding dyes.
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 417.46, ALogP 2.85, HBA 4, HBD 3, PSA 103.7, QED 0.55
Compound (SMILES): Cc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(C)(=O)=O)cn1
InChIKey: BUJJZKPLHCGSFJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding Assay: A whole cell receptor binding assay using [3H]ramatroban as the competing radioactive ligand was employed to evaluate the compound binding activity to human CRTH2. The radioactive ligand [3H]ramatroban was synthesized according to Sugimoto et. al. (Eur. J. Pharmacol. 524, 30-37, 2005) to a specific activity of 42 Ci/mmol.A cell line stably expressing human CRTH2 was established by transfecting CHO-K1 cells with two mammalian expression vectors that harbored human CRTH2 and G-alpha16 cDNAs, respectively, using FuGene 6 transfection reagent (from Roche). Stable clones expressing CRTH2 were selected by staining each clone with BM16 (BD Pharmingen from BD Biosciences, a division of Becton, Dickinson and Company), which is a rat monoclonal antibody to human CRTH2. The cells were maintained as monolayer cultures in Ham's F-12 medium containing 10% fetal bovine serum, 100 units/mL penicillin, 100 ug/mL streptomycin, 2 mM glutamine, 0.5 mg/mL G418 (geneticin) for CRTH2.
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 373.41, ALogP 3.38, HBA 4, HBD 1, PSA 84.33, QED 0.76
Compound (SMILES): Cc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: OICNOQZADVXFLF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding Assay: A whole cell receptor binding assay using [3H]ramatroban as the competing radioactive ligand was employed to evaluate the compound binding activity to human CRTH2. The radioactive ligand [3H]ramatroban was synthesized according to Sugimoto et. al. (Eur. J. Pharmacol. 524, 30-37, 2005) to a specific activity of 42 Ci/mmol.A cell line stably expressing human CRTH2 was established by transfecting CHO-K1 cells with two mammalian expression vectors that harbored human CRTH2 and G-alpha16 cDNAs, respectively, using FuGene 6 transfection reagent (from Roche). Stable clones expressing CRTH2 were selected by staining each clone with BM16 (BD Pharmingen from BD Biosciences, a division of Becton, Dickinson and Company), which is a rat monoclonal antibody to human CRTH2. The cells were maintained as monolayer cultures in Ham's F-12 medium containing 10% fetal bovine serum, 100 units/mL penicillin, 100 ug/mL streptomycin, 2 mM glutamine, 0.5 mg/mL G418 (geneticin) for CRTH2.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 449.5, ALogP 5.38, HBA 3, HBD 2, PSA 83.47, QED 0.41
Compound (SMILES): Cc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: KVQHALWQQBSPMU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding Assay: A whole cell receptor binding assay using [3H]ramatroban as the competing radioactive ligand was employed to evaluate the compound binding activity to human CRTH2. The radioactive ligand [3H]ramatroban was synthesized according to Sugimoto et. al. (Eur. J. Pharmacol. 524, 30-37, 2005) to a specific activity of 42 Ci/mmol.A cell line stably expressing human CRTH2 was established by transfecting CHO-K1 cells with two mammalian expression vectors that harbored human CRTH2 and G-alpha16 cDNAs, respectively, using FuGene 6 transfection reagent (from Roche). Stable clones expressing CRTH2 were selected by staining each clone with BM16 (BD Pharmingen from BD Biosciences, a division of Becton, Dickinson and Company), which is a rat monoclonal antibody to human CRTH2. The cells were maintained as monolayer cultures in Ham's F-12 medium containing 10% fetal bovine serum, 100 units/mL penicillin, 100 ug/mL streptomycin, 2 mM glutamine, 0.5 mg/mL G418 (geneticin) for CRTH2.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 585.5, ALogP 7.42, HBA 3, HBD 2, PSA 83.47, QED 0.23
Compound (SMILES): Cc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)cc1
InChIKey: JKRRZDGZYRDIJE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding Assay: A whole cell receptor binding assay using [3H]ramatroban as the competing radioactive ligand was employed to evaluate the compound binding activity to human CRTH2. The radioactive ligand [3H]ramatroban was synthesized according to Sugimoto et. al. (Eur. J. Pharmacol. 524, 30-37, 2005) to a specific activity of 42 Ci/mmol.A cell line stably expressing human CRTH2 was established by transfecting CHO-K1 cells with two mammalian expression vectors that harbored human CRTH2 and G-alpha16 cDNAs, respectively, using FuGene 6 transfection reagent (from Roche). Stable clones expressing CRTH2 were selected by staining each clone with BM16 (BD Pharmingen from BD Biosciences, a division of Becton, Dickinson and Company), which is a rat monoclonal antibody to human CRTH2. The cells were maintained as monolayer cultures in Ham's F-12 medium containing 10% fetal bovine serum, 100 units/mL penicillin, 100 ug/mL streptomycin, 2 mM glutamine, 0.5 mg/mL G418 (geneticin) for CRTH2.
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 533.96, ALogP 6.92, HBA 3, HBD 2, PSA 83.47, QED 0.28
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1ccc(-c2c(C)c(CC(=O)O)cc3ccc(Cl)cc23)cc1
InChIKey: PUDHLORWFWVCET-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding Assay: A whole cell receptor binding assay using [3H]ramatroban as the competing radioactive ligand was employed to evaluate the compound binding activity to human CRTH2. The radioactive ligand [3H]ramatroban was synthesized according to Sugimoto et. al. (Eur. J. Pharmacol. 524, 30-37, 2005) to a specific activity of 42 Ci/mmol.A cell line stably expressing human CRTH2 was established by transfecting CHO-K1 cells with two mammalian expression vectors that harbored human CRTH2 and G-alpha16 cDNAs, respectively, using FuGene 6 transfection reagent (from Roche). Stable clones expressing CRTH2 were selected by staining each clone with BM16 (BD Pharmingen from BD Biosciences, a division of Becton, Dickinson and Company), which is a rat monoclonal antibody to human CRTH2. The cells were maintained as monolayer cultures in Ham's F-12 medium containing 10% fetal bovine serum, 100 units/mL penicillin, 100 ug/mL streptomycin, 2 mM glutamine, 0.5 mg/mL G418 (geneticin) for CRTH2.
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 479.99, ALogP 6.2, HBA 3, HBD 2, PSA 83.47, QED 0.34