BDBM50266651 CHEMBL4081876

SMILES: CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(Br)c3)ncnc12

InChI Key: InChIKey=QPIBSUKMBDQPIK-QCUYGVNKSA-N

Data: 4 KI  4 EC50

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 8 hits for monomerid = 50266651   

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))	BDBM50266651 (CHEMBL4081876) Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(Br)c3)ncnc12 |r| Show InChI InChI=1S/C19H20BrN9O3/c1-2-29-26-17(25-27-29)15-13(30)14(31)19(32-15)28-9-24-12-16(22-8-23-18(12)28)21-7-10-4-3-5-11(20)6-10/h3-6,8-9,13-15,19,30-31H,2,7H2,1H3,(H,21,22,23)/t13-,14+,15-,19+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.393	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Camerino Curated by ChEMBL					Assay Description Displacement of [3H]HEMADO from recombinant human adenosine A3A receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation count...				J Med Chem 60: 4327-4341 (2017) Article DOI: 10.1021/acs.jmedchem.7b00291 BindingDB Entry DOI: 10.7270/Q2CJ8GZX
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50266651 (CHEMBL4081876) Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(Br)c3)ncnc12 |r| Show InChI InChI=1S/C19H20BrN9O3/c1-2-29-26-17(25-27-29)15-13(30)14(31)19(32-15)28-9-24-12-16(22-8-23-18(12)28)21-7-10-4-3-5-11(20)6-10/h3-6,8-9,13-15,19,30-31H,2,7H2,1H3,(H,21,22,23)/t13-,14+,15-,19+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.950	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Camerino Curated by ChEMBL					Assay Description Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting				J Med Chem 60: 4327-4341 (2017) Article DOI: 10.1021/acs.jmedchem.7b00291 BindingDB Entry DOI: 10.7270/Q2CJ8GZX
					More data for this Ligand-Target Pair
Adenosine receptor A2a and A3 (Rattus norvegicus)	BDBM50266651 (CHEMBL4081876) Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(Br)c3)ncnc12 |r| Show InChI InChI=1S/C19H20BrN9O3/c1-2-29-26-17(25-27-29)15-13(30)14(31)19(32-15)28-9-24-12-16(22-8-23-18(12)28)21-7-10-4-3-5-11(20)6-10/h3-6,8-9,13-15,19,30-31H,2,7H2,1H3,(H,21,22,23)/t13-,14+,15-,19+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Camerino Curated by ChEMBL					Assay Description Displacement of [3H]NECA from recombinant rat adenosine A3 receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting				J Med Chem 60: 4327-4341 (2017) Article DOI: 10.1021/acs.jmedchem.7b00291 BindingDB Entry DOI: 10.7270/Q2CJ8GZX
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50266651 (CHEMBL4081876) Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(Br)c3)ncnc12 |r| Show InChI InChI=1S/C19H20BrN9O3/c1-2-29-26-17(25-27-29)15-13(30)14(31)19(32-15)28-9-24-12-16(22-8-23-18(12)28)21-7-10-4-3-5-11(20)6-10/h3-6,8-9,13-15,19,30-31H,2,7H2,1H3,(H,21,22,23)/t13-,14+,15-,19+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Camerino Curated by ChEMBL					Assay Description Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation countin...				J Med Chem 60: 4327-4341 (2017) Article DOI: 10.1021/acs.jmedchem.7b00291 BindingDB Entry DOI: 10.7270/Q2CJ8GZX
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50266651 (CHEMBL4081876) Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(Br)c3)ncnc12 |r| Show InChI InChI=1S/C19H20BrN9O3/c1-2-29-26-17(25-27-29)15-13(30)14(31)19(32-15)28-9-24-12-16(22-8-23-18(12)28)21-7-10-4-3-5-11(20)6-10/h3-6,8-9,13-15,19,30-31H,2,7H2,1H3,(H,21,22,23)/t13-,14+,15-,19+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	45	n/a	n/a	n/a	n/a
University of Camerino Curated by ChEMBL					Assay Description Agonist activity at recombinant human adenosine A1 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-stimulated adenylyl c...				J Med Chem 60: 4327-4341 (2017) Article DOI: 10.1021/acs.jmedchem.7b00291 BindingDB Entry DOI: 10.7270/Q2CJ8GZX
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50266651 (CHEMBL4081876) Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(Br)c3)ncnc12 |r| Show InChI InChI=1S/C19H20BrN9O3/c1-2-29-26-17(25-27-29)15-13(30)14(31)19(32-15)28-9-24-12-16(22-8-23-18(12)28)21-7-10-4-3-5-11(20)6-10/h3-6,8-9,13-15,19,30-31H,2,7H2,1H3,(H,21,22,23)/t13-,14+,15-,19+/m0/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	408	n/a	n/a	n/a	n/a
University of Camerino Curated by ChEMBL					Assay Description Agonist activity at recombinant human adenosine A2B receptor expressed in CHO cell membranes assessed as stimulation of adenylyl cyclase activity by ...				J Med Chem 60: 4327-4341 (2017) Article DOI: 10.1021/acs.jmedchem.7b00291 BindingDB Entry DOI: 10.7270/Q2CJ8GZX
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50266651 (CHEMBL4081876) Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(Br)c3)ncnc12 |r| Show InChI InChI=1S/C19H20BrN9O3/c1-2-29-26-17(25-27-29)15-13(30)14(31)19(32-15)28-9-24-12-16(22-8-23-18(12)28)21-7-10-4-3-5-11(20)6-10/h3-6,8-9,13-15,19,30-31H,2,7H2,1H3,(H,21,22,23)/t13-,14+,15-,19+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2.10	n/a	n/a	n/a	n/a
University of Camerino Curated by ChEMBL					Assay Description Antagonist activity at recombinant human adenosine A3 receptor expressed in CHO cell membranes assessed as reversal of NECA-mediated inhibition of ad...				J Med Chem 60: 4327-4341 (2017) Article DOI: 10.1021/acs.jmedchem.7b00291 BindingDB Entry DOI: 10.7270/Q2CJ8GZX
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50266651 (CHEMBL4081876) Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(Br)c3)ncnc12 |r| Show InChI InChI=1S/C19H20BrN9O3/c1-2-29-26-17(25-27-29)15-13(30)14(31)19(32-15)28-9-24-12-16(22-8-23-18(12)28)21-7-10-4-3-5-11(20)6-10/h3-6,8-9,13-15,19,30-31H,2,7H2,1H3,(H,21,22,23)/t13-,14+,15-,19+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	4.5	n/a	n/a	n/a	n/a
University of Camerino Curated by ChEMBL					Assay Description Agonist activity at recombinant human adenosine A2A receptor expressed in CHO cell membranes assessed as stimulation of adenylyl cyclase activity by ...				J Med Chem 60: 4327-4341 (2017) Article DOI: 10.1021/acs.jmedchem.7b00291 BindingDB Entry DOI: 10.7270/Q2CJ8GZX
					More data for this Ligand-Target Pair