BDBM50266665 CHEMBL4100130

SMILES: CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(Cl)cc3F)nc(Cl)nc12

InChI Key: InChIKey=UZFDWTZKFFINRX-MOROJQBDSA-N

Data: 3 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 7 hits for monomerid = 50266665   

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))	BDBM50266665 (CHEMBL4100130) Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(Cl)cc3F)nc(Cl)nc12 |r| Show InChI InChI=1S/C19H18Cl2FN9O3/c1-2-31-28-16(27-29-31)14-12(32)13(33)18(34-14)30-7-24-11-15(25-19(21)26-17(11)30)23-6-8-3-4-9(20)5-10(8)22/h3-5,7,12-14,18,32-33H,2,6H2,1H3,(H,23,25,26)/t12-,13+,14-,18+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	5.20	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))	BDBM50266665 (CHEMBL4100130) Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(Cl)cc3F)nc(Cl)nc12 |r| Show InChI InChI=1S/C19H18Cl2FN9O3/c1-2-31-28-16(27-29-31)14-12(32)13(33)18(34-14)30-7-24-11-15(25-19(21)26-17(11)30)23-6-8-3-4-9(20)5-10(8)22/h3-5,7,12-14,18,32-33H,2,6H2,1H3,(H,23,25,26)/t12-,13+,14-,18+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	18	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 (Homo sapiens (Human))	BDBM50266665 (CHEMBL4100130) Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(Cl)cc3F)nc(Cl)nc12 |r| Show InChI InChI=1S/C19H18Cl2FN9O3/c1-2-31-28-16(27-29-31)14-12(32)13(33)18(34-14)30-7-24-11-15(25-19(21)26-17(11)30)23-6-8-3-4-9(20)5-10(8)22/h3-5,7,12-14,18,32-33H,2,6H2,1H3,(H,23,25,26)/t12-,13+,14-,18+/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	881	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 A2b (Homo sapiens (Human))	BDBM50266665 (CHEMBL4100130) Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(Cl)cc3F)nc(Cl)nc12 |r| Show InChI InChI=1S/C19H18Cl2FN9O3/c1-2-31-28-16(27-29-31)14-12(32)13(33)18(34-14)30-7-24-11-15(25-19(21)26-17(11)30)23-6-8-3-4-9(20)5-10(8)22/h3-5,7,12-14,18,32-33H,2,6H2,1H3,(H,23,25,26)/t12-,13+,14-,18+/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	>3.00E+4	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 A2a (Homo sapiens (Human))	BDBM50266665 (CHEMBL4100130) Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(Cl)cc3F)nc(Cl)nc12 |r| Show InChI InChI=1S/C19H18Cl2FN9O3/c1-2-31-28-16(27-29-31)14-12(32)13(33)18(34-14)30-7-24-11-15(25-19(21)26-17(11)30)23-6-8-3-4-9(20)5-10(8)22/h3-5,7,12-14,18,32-33H,2,6H2,1H3,(H,23,25,26)/t12-,13+,14-,18+/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	97	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
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50266665 (CHEMBL4100130) Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(Cl)cc3F)nc(Cl)nc12 |r| Show InChI InChI=1S/C19H18Cl2FN9O3/c1-2-31-28-16(27-29-31)14-12(32)13(33)18(34-14)30-7-24-11-15(25-19(21)26-17(11)30)23-6-8-3-4-9(20)5-10(8)22/h3-5,7,12-14,18,32-33H,2,6H2,1H3,(H,23,25,26)/t12-,13+,14-,18+/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	539	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 A3 (Homo sapiens (Human))	BDBM50266665 (CHEMBL4100130) Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(Cl)cc3F)nc(Cl)nc12 |r| Show InChI InChI=1S/C19H18Cl2FN9O3/c1-2-31-28-16(27-29-31)14-12(32)13(33)18(34-14)30-7-24-11-15(25-19(21)26-17(11)30)23-6-8-3-4-9(20)5-10(8)22/h3-5,7,12-14,18,32-33H,2,6H2,1H3,(H,23,25,26)/t12-,13+,14-,18+/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	105	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