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Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with Target = 'G protein-coupled receptor 44' AND taxid = 10090   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
G protein-coupled receptor 44


(Mus musculus (mouse))
BDBM50356677
PNG
(CHEMBL1917592)
Show SMILES CCCS(=O)(=O)c1ccc(F)c(c1)C#Cc1cc(Cl)ccc1OCC(O)=O
Show InChI InChI=1S/C19H16ClFO5S/c1-2-9-27(24,25)16-6-7-17(21)13(11-16)3-4-14-10-15(20)5-8-18(14)26-12-19(22)23/h5-8,10-11H,2,9,12H2,1H3,(H,22,23)
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0.370n/an/an/an/an/an/an/an/a



Merck Serono S.A.

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from mouse CRTH2 expressed in human HEK cells by liquid scintillation counting


Citation and Details
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Mus musculus (mouse))
BDBM50356669
PNG
(CHEMBL1917584)
Show SMILES CCCS(=O)(=O)c1ccc(C)c(c1)C#Cc1cc(Cl)ccc1OCC(O)=O
Show InChI InChI=1S/C20H19ClO5S/c1-3-10-27(24,25)18-8-4-14(2)15(12-18)5-6-16-11-17(21)7-9-19(16)26-13-20(22)23/h4,7-9,11-12H,3,10,13H2,1-2H3,(H,22,23)
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2.40n/an/an/an/an/an/an/an/a



Merck Serono S.A.

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from mouse CRTH2 expressed in human HEK cells by liquid scintillation counting


Citation and Details
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Mus musculus (mouse))
BDBM21610
PNG
(2-[(3R)-5-chloro-1'-[(5-chloro-2-fluorophenyl)meth...)
Show SMILES OC(=O)CN1C(=O)[C@@]2(CC(=O)N(Cc3cc(Cl)ccc3F)C2=O)c2cc(Cl)ccc12
Show InChI InChI=1S/C20H13Cl2FN2O5/c21-11-1-3-14(23)10(5-11)8-25-16(26)7-20(19(25)30)13-6-12(22)2-4-15(13)24(18(20)29)9-17(27)28/h1-6H,7-9H2,(H,27,28)/t20-/m1/s1
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5 -46.9n/an/an/an/an/a7.422



Merck Serono



Assay Description
A scintillation proximity assay was used for radioligand competition and saturation binding assays. Nonspecific binding was determined in the presenc...


Citation and Details
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Mus musculus (mouse))
BDBM50442299
PNG
(CHEMBL2442750)
Show SMILES Cc1c(CC(O)=O)c2cccnc2n1Cc1ccc(cc1)S(C)(=O)=O
Show 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)
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10n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]-prostaglandin D2 from mouse CRTh2 receptor expressed in CHO cells after 2 hrs


Citation and Details
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Mus musculus (mouse))
BDBM21603
PNG
(2-[(3R)-5-chloro-1'-[(2-fluorophenyl)methyl]-1,2-d...)
Show SMILES OC(=O)CN1C(=O)[C@@]2(CC(=O)N(Cc3ccccc3F)C2=O)c2cc(Cl)ccc12
Show InChI InChI=1S/C20H14ClFN2O5/c21-12-5-6-15-13(7-12)20(18(28)23(15)10-17(26)27)8-16(25)24(19(20)29)9-11-3-1-2-4-14(11)22/h1-7H,8-10H2,(H,26,27)/t20-/m1/s1
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22 -43.3n/an/an/an/an/a7.422



Merck Serono



Assay Description
A scintillation proximity assay was used for radioligand competition and saturation binding assays. Nonspecific binding was determined in the presenc...


Citation and Details
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Mus musculus (mouse))
BDBM50296848
PNG
(2-(1-(3,4-difluorophenylsulfonyl)-2-methyl-1H-pyrr...)
Show SMILES Cc1c(CC(O)=O)c2cccnc2n1S(=O)(=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C16H12F2N2O4S/c1-9-12(8-15(21)22)11-3-2-6-19-16(11)20(9)25(23,24)10-4-5-13(17)14(18)7-10/h2-7H,8H2,1H3,(H,21,22)
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28n/an/an/an/an/an/an/an/a



Novartis Institutes of Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from mouse CRTh2 receptor expressed in K562 cells


Citation and Details
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Mus musculus (mouse))
BDBM21605
PNG
(2-[(3R)-5-chloro-1'-[(3-chlorophenyl)methyl]-1,2-d...)
Show SMILES OC(=O)CN1C(=O)[C@@]2(CC(=O)N(Cc3cccc(Cl)c3)C2=O)c2cc(Cl)ccc12
Show InChI InChI=1S/C20H14Cl2N2O5/c21-12-3-1-2-11(6-12)9-24-16(25)8-20(19(24)29)14-7-13(22)4-5-15(14)23(18(20)28)10-17(26)27/h1-7H,8-10H2,(H,26,27)/t20-/m1/s1
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33 -42.3n/an/an/an/an/a7.422



Merck Serono



Assay Description
A scintillation proximity assay was used for radioligand competition and saturation binding assays. Nonspecific binding was determined in the presenc...


Citation and Details
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Mus musculus (mouse))
BDBM50356646
PNG
(CHEMBL1917389)
Show SMILES OC(=O)COc1ccc(Cl)cc1C#Cc1cccc(Cl)c1
Show InChI InChI=1S/C16H10Cl2O3/c17-13-3-1-2-11(8-13)4-5-12-9-14(18)6-7-15(12)21-10-16(19)20/h1-3,6-9H,10H2,(H,19,20)
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37n/an/an/an/an/an/an/an/a



Merck Serono S.A.

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from mouse CRTH2 expressed in human HEK cells by liquid scintillation counting


Citation and Details
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Mus musculus (mouse))
BDBM21611
PNG
(2-[(3S)-5-chloro-1'-[(5-chloro-2-fluorophenyl)meth...)
Show SMILES OC(=O)CN1C(=O)[C@]2(CN(Cc3cc(Cl)ccc3F)C(=O)C2)c2cc(Cl)ccc12
Show InChI InChI=1S/C20H15Cl2FN2O4/c21-12-1-3-15(23)11(5-12)8-24-10-20(7-17(24)26)14-6-13(22)2-4-16(14)25(19(20)29)9-18(27)28/h1-6H,7-10H2,(H,27,28)/t20-/m1/s1
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88 -39.9n/an/an/an/an/a7.422



Merck Serono



Assay Description
A scintillation proximity assay was used for radioligand competition and saturation binding assays. Nonspecific binding was determined in the presenc...


Citation and Details
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Mus musculus (mouse))
BDBM21543
PNG
(2-{1'-benzyl-5-chloro-1,2-dihydrospiro[indole-3,3'...)
Show SMILES OC(=O)CN1C(=O)C2(CC(=O)N(Cc3ccccc3)C2=O)c2cc(Cl)ccc12
Show InChI InChI=1S/C20H15ClN2O5/c21-13-6-7-15-14(8-13)20(18(27)22(15)11-17(25)26)9-16(24)23(19(20)28)10-12-4-2-1-3-5-12/h1-8H,9-11H2,(H,25,26)
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150 -38.6n/an/an/an/an/a7.422



Merck Serono



Assay Description
A scintillation proximity assay was used for radioligand competition and saturation binding assays. Nonspecific binding was determined in the presenc...


Citation and Details
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Mus musculus (mouse))
BDBM21597
PNG
(2-{1'-benzyl-5-chloro-1,2-dihydrospiro[indole-3,3'...)
Show SMILES OC(=O)CN1C(=O)C2(CN(Cc3ccccc3)C(=O)C2)c2cc(Cl)ccc12
Show InChI InChI=1S/C20H17ClN2O4/c21-14-6-7-16-15(8-14)20(19(27)23(16)11-18(25)26)9-17(24)22(12-20)10-13-4-2-1-3-5-13/h1-8H,9-12H2,(H,25,26)
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480 -35.7n/an/an/an/an/a7.422



Merck Serono



Assay Description
A scintillation proximity assay was used for radioligand competition and saturation binding assays. Nonspecific binding was determined in the presenc...


Citation and Details
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Mus musculus (mouse))
BDBM50344991
PNG
(2-(4'-(ethylsulfonyl)-2'-methyl-5-(trifluoromethyl...)
Show SMILES CCS(=O)(=O)c1ccc(c(C)c1)-c1cc(ccc1OCC(O)=O)C(F)(F)F
Show InChI InChI=1S/C18H17F3O5S/c1-3-27(24,25)13-5-6-14(11(2)8-13)15-9-12(18(19,20)21)4-7-16(15)26-10-17(22)23/h4-9H,3,10H2,1-2H3,(H,22,23)
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Binding affinity to mouse CRTh2 receptor


Citation and Details
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Mus musculus (mouse))
BDBM50200271
PNG
(4-bromo-2-(1-phenyl-1H-pyrazole-4-carbonyl)phenoxy...)
Show SMILES OC(=O)COc1ccc(Br)cc1C(=O)c1cnn(c1)-c1ccccc1
Show InChI InChI=1S/C18H13BrN2O4/c19-13-6-7-16(25-11-17(22)23)15(8-13)18(24)12-9-20-21(10-12)14-4-2-1-3-5-14/h1-10H,11H2,(H,22,23)
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n/an/a 3.20n/an/an/an/an/an/a



7TM Pharma

Curated by ChEMBL


Assay Description
Inhibition of mouse CRTH2 receptor


Citation and Details
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Mus musculus (mouse))
BDBM50312906
PNG
(2-(2-(bis(4-fluorophenyl)methyl)-4-(3-fluorophenyl...)
Show SMILES OC(=O)Cc1cnc(nc1-c1cccc(F)c1)C(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C25H17F3N2O2/c26-19-8-4-15(5-9-19)23(16-6-10-20(27)11-7-16)25-29-14-18(13-22(31)32)24(30-25)17-2-1-3-21(28)12-17/h1-12,14,23H,13H2,(H,31,32)
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n/an/a 3.40n/an/an/an/an/an/a



7TM Pharma A/S

Curated by ChEMBL


Assay Description
Inhibition of mouse CRTH2 receptor


Citation and Details
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Mus musculus (mouse))
BDBM50006830
PNG
(CHEMBL3236948)
Show SMILES CC(C)n1cc(-c2c(C)n(CC(O)=O)c3ccc(F)cc23)c2ccccc2c1=O
Show InChI InChI=1S/C23H21FN2O3/c1-13(2)25-11-19(16-6-4-5-7-17(16)23(25)29)22-14(3)26(12-21(27)28)20-9-8-15(24)10-18(20)22/h4-11,13H,12H2,1-3H3,(H,27,28)
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n/an/a 4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse CRTH2 receptor


Citation and Details
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Mus musculus (mouse))
BDBM50401097
PNG
(CHEMBL2204469)
Show SMILES Cc1c(Cc2ccc(=O)n(Cc3ccc(F)cc3F)n2)c2cc(F)ccc2n1CC(O)=O
Show InChI InChI=1S/C23H18F3N3O3/c1-13-18(19-8-15(24)4-6-21(19)28(13)12-23(31)32)10-17-5-7-22(30)29(27-17)11-14-2-3-16(25)9-20(14)26/h2-9H,10-12H2,1H3,(H,31,32)
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n/an/a 7n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse CRTH2 receptor


Citation and Details
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Mus musculus (mouse))
BDBM50442299
PNG
(CHEMBL2442750)
Show SMILES Cc1c(CC(O)=O)c2cccnc2n1Cc1ccc(cc1)S(C)(=O)=O
Show 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)
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n/an/a 94n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
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 sc...


Citation and Details
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Mus musculus (mouse))
BDBM50296848
PNG
(2-(1-(3,4-difluorophenylsulfonyl)-2-methyl-1H-pyrr...)
Show SMILES Cc1c(CC(O)=O)c2cccnc2n1S(=O)(=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C16H12F2N2O4S/c1-9-12(8-15(21)22)11-3-2-6-19-16(11)20(9)25(23,24)10-4-5-13(17)14(18)7-10/h2-7H,8H2,1H3,(H,21,22)
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n/an/a 167n/an/an/an/an/an/a



Novartis Institutes of Biomedical Research

Curated by ChEMBL


Assay Description
Antagonist activity against mouse CRTh2 receptor expressed in K562 cells by [35S]GTPgamma binding assay


Citation and Details
More data for this
Ligand-Target Pair