BDBM50094689 1-(8-tert-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-(3-chloro-phenyl)-urea::1-(8-tert-butyl-2-(furan-2-yl)-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-(3-chlorophenyl)urea::CHEMBL344724

SMILES: CC(C)(C)n1cc2c(n1)nc(NC(=O)Nc1cccc(Cl)c1)n1nc(nc21)-c1ccco1

InChI Key: InChIKey=BKGNWAOTMICOMA-UHFFFAOYSA-N

Data: 9 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 9 hits for monomerid = 50094689   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50094689 (1-(8-tert-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,...) Show SMILES CC(C)(C)n1cc2c(n1)nc(NC(=O)Nc1cccc(Cl)c1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C21H19ClN8O2/c1-21(2,3)29-11-14-16(27-29)25-19(26-20(31)23-13-7-4-6-12(22)10-13)30-18(14)24-17(28-30)15-8-5-9-32-15/h4-11H,1-3H3,(H2,23,25,26,27,31)	Reactome pathway KEGG DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.78	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Ferrara Curated by ChEMBL					Assay Description Displacement of [3H]-MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells; range 2.13-3.62				J Med Chem 43: 4768-80 (2000) BindingDB Entry DOI: 10.7270/Q2D21WWT
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50094689 (1-(8-tert-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,...) Show SMILES CC(C)(C)n1cc2c(n1)nc(NC(=O)Nc1cccc(Cl)c1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C21H19ClN8O2/c1-21(2,3)29-11-14-16(27-29)25-19(26-20(31)23-13-7-4-6-12(22)10-13)30-18(14)24-17(28-30)15-8-5-9-32-15/h4-11H,1-3H3,(H2,23,25,26,27,31)	Reactome pathway KEGG DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.78	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50094689 (1-(8-tert-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,...) Show SMILES CC(C)(C)n1cc2c(n1)nc(NC(=O)Nc1cccc(Cl)c1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C21H19ClN8O2/c1-21(2,3)29-11-14-16(27-29)25-19(26-20(31)23-13-7-4-6-12(22)10-13)30-18(14)24-17(28-30)15-8-5-9-32-15/h4-11H,1-3H3,(H2,23,25,26,27,31)	Reactome pathway KEGG DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.78	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50094689 (1-(8-tert-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,...) Show SMILES CC(C)(C)n1cc2c(n1)nc(NC(=O)Nc1cccc(Cl)c1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C21H19ClN8O2/c1-21(2,3)29-11-14-16(27-29)25-19(26-20(31)23-13-7-4-6-12(22)10-13)30-18(14)24-17(28-30)15-8-5-9-32-15/h4-11H,1-3H3,(H2,23,25,26,27,31)	Reactome pathway KEGG DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	2.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human adenosine A3 receptor				Citation and Details Article DOI: 10.1007/s00044-013-0849-0 BindingDB Entry DOI: 10.7270/Q22Z18GV
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50094689 (1-(8-tert-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,...) Show SMILES CC(C)(C)n1cc2c(n1)nc(NC(=O)Nc1cccc(Cl)c1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C21H19ClN8O2/c1-21(2,3)29-11-14-16(27-29)25-19(26-20(31)23-13-7-4-6-12(22)10-13)30-18(14)24-17(28-30)15-8-5-9-32-15/h4-11H,1-3H3,(H2,23,25,26,27,31)	NCI pathway Reactome pathway KEGG DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	450	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Ferrara Curated by ChEMBL					Assay Description Displacement of [3H]-DPCPX from Adenosine A2b receptor expressed in CHO cells; range 432-469				J Med Chem 43: 4768-80 (2000) BindingDB Entry DOI: 10.7270/Q2D21WWT
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50094689 (1-(8-tert-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,...) Show SMILES CC(C)(C)n1cc2c(n1)nc(NC(=O)Nc1cccc(Cl)c1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C21H19ClN8O2/c1-21(2,3)29-11-14-16(27-29)25-19(26-20(31)23-13-7-4-6-12(22)10-13)30-18(14)24-17(28-30)15-8-5-9-32-15/h4-11H,1-3H3,(H2,23,25,26,27,31)	PDB MMDB NCI pathway Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	796	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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 A2a (Homo sapiens (Human))	BDBM50094689 (1-(8-tert-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,...) Show SMILES CC(C)(C)n1cc2c(n1)nc(NC(=O)Nc1cccc(Cl)c1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C21H19ClN8O2/c1-21(2,3)29-11-14-16(27-29)25-19(26-20(31)23-13-7-4-6-12(22)10-13)30-18(14)24-17(28-30)15-8-5-9-32-15/h4-11H,1-3H3,(H2,23,25,26,27,31)	PDB MMDB NCI pathway Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	796	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Ferrara Curated by ChEMBL					Assay Description Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in CHO cells; range 632-1003				J Med Chem 43: 4768-80 (2000) BindingDB Entry DOI: 10.7270/Q2D21WWT
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50094689 (1-(8-tert-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,...) Show SMILES CC(C)(C)n1cc2c(n1)nc(NC(=O)Nc1cccc(Cl)c1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C21H19ClN8O2/c1-21(2,3)29-11-14-16(27-29)25-19(26-20(31)23-13-7-4-6-12(22)10-13)30-18(14)24-17(28-30)15-8-5-9-32-15/h4-11H,1-3H3,(H2,23,25,26,27,31)	PDB Reactome pathway KEGG DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.02E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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 885-1163				J Med Chem 43: 4768-80 (2000) BindingDB Entry DOI: 10.7270/Q2D21WWT
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50094689 (1-(8-tert-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,...) Show SMILES CC(C)(C)n1cc2c(n1)nc(NC(=O)Nc1cccc(Cl)c1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C21H19ClN8O2/c1-21(2,3)29-11-14-16(27-29)25-19(26-20(31)23-13-7-4-6-12(22)10-13)30-18(14)24-17(28-30)15-8-5-9-32-15/h4-11H,1-3H3,(H2,23,25,26,27,31)	Reactome pathway KEGG DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.75E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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