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BDBM50109473 1-(8-Ethyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-phenyl-urea::1-(8-ethyl-2-(furan-2-yl)-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-phenylurea::CHEMBL352796::MRE 3048F20

SMILES: CCn1cc2c(n1)nc(NC(=O)Nc1ccccc1)n1nc(nc21)-c1ccco1

InChI Key: InChIKey=ZFWFVVFEJZLCTO-UHFFFAOYSA-N

Data: 10 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50109473   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50109473
PNG
(1-(8-Ethyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...)
Show SMILES CCn1cc2c(n1)nc(NC(=O)Nc1ccccc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C19H16N8O2/c1-2-26-11-13-15(24-26)22-18(23-19(28)20-12-7-4-3-5-8-12)27-17(13)21-16(25-27)14-9-6-10-29-14/h3-11H,2H2,1H3,(H2,20,22,23,24,28)
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0.180n/an/an/an/an/an/an/an/a



Universit£ di Padova

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem 17: 5259-74 (2009)

Checked by Author
Article DOI: 10.1016/j.bmc.2009.05.038
BindingDB Entry DOI: 10.7270/Q23N23FX
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50109473
PNG
(1-(8-Ethyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...)
Show SMILES CCn1cc2c(n1)nc(NC(=O)Nc1ccccc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C19H16N8O2/c1-2-26-11-13-15(24-26)22-18(23-19(28)20-12-7-4-3-5-8-12)27-17(13)21-16(25-27)14-9-6-10-29-14/h3-11H,2H2,1H3,(H2,20,22,23,24,28)
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0.180n/an/an/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A3 receptor


Bioorg Med Chem Lett 21: 2898-905 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.073
BindingDB Entry DOI: 10.7270/Q2VH5P5Z
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50109473
PNG
(1-(8-Ethyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...)
Show SMILES CCn1cc2c(n1)nc(NC(=O)Nc1ccccc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C19H16N8O2/c1-2-26-11-13-15(24-26)22-18(23-19(28)20-12-7-4-3-5-8-12)27-17(13)21-16(25-27)14-9-6-10-29-14/h3-11H,2H2,1H3,(H2,20,22,23,24,28)
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0.180n/an/an/an/an/an/an/an/a



Università degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]-MRE3008-F20 from human Adenosine A3 receptor expressed in HEK cells; range 0.13-0.23


J Med Chem 45: 770-80 (2002)


Article DOI: 10.1021/jm0109614
BindingDB Entry DOI: 10.7270/Q27W6BHW
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50109473
PNG
(1-(8-Ethyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...)
Show SMILES CCn1cc2c(n1)nc(NC(=O)Nc1ccccc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C19H16N8O2/c1-2-26-11-13-15(24-26)22-18(23-19(28)20-12-7-4-3-5-8-12)27-17(13)21-16(25-27)14-9-6-10-29-14/h3-11H,2H2,1H3,(H2,20,22,23,24,28)
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0.180n/an/an/an/an/an/an/an/a



Università di Padova

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A3 receptor


J Med Chem 48: 152-62 (2005)


Article DOI: 10.1021/jm049662f
BindingDB Entry DOI: 10.7270/Q2183609
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50109473
PNG
(1-(8-Ethyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...)
Show SMILES CCn1cc2c(n1)nc(NC(=O)Nc1ccccc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C19H16N8O2/c1-2-26-11-13-15(24-26)22-18(23-19(28)20-12-7-4-3-5-8-12)27-17(13)21-16(25-27)14-9-6-10-29-14/h3-11H,2H2,1H3,(H2,20,22,23,24,28)
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1.20n/an/an/an/an/an/an/an/a



University of Ferrara

Curated by PDSP Ki Database




Mol Pharmacol 61: 415-24 (2002)


Article DOI: 10.1124/mol.61.2.415
BindingDB Entry DOI: 10.7270/Q28C9TT0
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50109473
PNG
(1-(8-Ethyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...)
Show SMILES CCn1cc2c(n1)nc(NC(=O)Nc1ccccc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C19H16N8O2/c1-2-26-11-13-15(24-26)22-18(23-19(28)20-12-7-4-3-5-8-12)27-17(13)21-16(25-27)14-9-6-10-29-14/h3-11H,2H2,1H3,(H2,20,22,23,24,28)
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40n/an/an/an/an/an/an/an/a



Università degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]-SCH-58,261 from human Adenosine A2A receptor expressed in HEK-293 cells; range 33-48


J Med Chem 45: 770-80 (2002)


Article DOI: 10.1021/jm0109614
BindingDB Entry DOI: 10.7270/Q27W6BHW
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50109473
PNG
(1-(8-Ethyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...)
Show SMILES CCn1cc2c(n1)nc(NC(=O)Nc1ccccc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C19H16N8O2/c1-2-26-11-13-15(24-26)22-18(23-19(28)20-12-7-4-3-5-8-12)27-17(13)21-16(25-27)14-9-6-10-29-14/h3-11H,2H2,1H3,(H2,20,22,23,24,28)
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40n/an/an/an/an/an/an/an/a



Universit£ di Padova

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells


Bioorg Med Chem 17: 5259-74 (2009)

Checked by Author
Article DOI: 10.1016/j.bmc.2009.05.038
BindingDB Entry DOI: 10.7270/Q23N23FX
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50109473
PNG
(1-(8-Ethyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...)
Show SMILES CCn1cc2c(n1)nc(NC(=O)Nc1ccccc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C19H16N8O2/c1-2-26-11-13-15(24-26)22-18(23-19(28)20-12-7-4-3-5-8-12)27-17(13)21-16(25-27)14-9-6-10-29-14/h3-11H,2H2,1H3,(H2,20,22,23,24,28)
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88n/an/an/an/an/an/an/an/a



Università degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from human Adenosine A2B receptor expressed in HEK-293 cells; range 67-115


J Med Chem 45: 770-80 (2002)


Article DOI: 10.1021/jm0109614
BindingDB Entry DOI: 10.7270/Q27W6BHW
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50109473
PNG
(1-(8-Ethyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...)
Show SMILES CCn1cc2c(n1)nc(NC(=O)Nc1ccccc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C19H16N8O2/c1-2-26-11-13-15(24-26)22-18(23-19(28)20-12-7-4-3-5-8-12)27-17(13)21-16(25-27)14-9-6-10-29-14/h3-11H,2H2,1H3,(H2,20,22,23,24,28)
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182n/an/an/an/an/an/an/an/a



University Institute of Pharmaceutical Sciences and UGC Center of Advanced Study in Pharmaceutical Sciences (UGC-CAS)

Curated by ChEMBL


Assay Description
Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins


Bioorg Med Chem Lett 21: 818-23 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.094
BindingDB Entry DOI: 10.7270/Q2XP766Q
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50109473
PNG
(1-(8-Ethyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...)
Show SMILES CCn1cc2c(n1)nc(NC(=O)Nc1ccccc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C19H16N8O2/c1-2-26-11-13-15(24-26)22-18(23-19(28)20-12-7-4-3-5-8-12)27-17(13)21-16(25-27)14-9-6-10-29-14/h3-11H,2H2,1H3,(H2,20,22,23,24,28)
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326n/an/an/an/an/an/an/an/a



Università degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 275-386


J Med Chem 45: 770-80 (2002)


Article DOI: 10.1021/jm0109614
BindingDB Entry DOI: 10.7270/Q27W6BHW
More data for this
Ligand-Target Pair