BDBM50079337 CHEMBL3416786

SMILES: CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3ccc(OC)cc3)nc12

InChI Key: InChIKey=MVIMKMKGSXJLAG-CMCWBKRRSA-N

Data: 3 KI  2 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 5 hits for monomerid = 50079337   

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 A2a (Homo sapiens (Human))	BDBM50079337 (CHEMBL3416786) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3ccc(OC)cc3)nc12 |r| Show InChI InChI=1S/C25H35N9O5/c1-3-27-23(37)20-18(35)19(36)24(39-20)34-14-29-17-21(26)30-25(31-22(17)34)28-8-9-32-10-12-33(13-11-32)15-4-6-16(38-2)7-5-15/h4-7,14,18-20,24,35-36H,3,8-13H2,1-2H3,(H,27,37)(H3,26,28,30,31)/t18-,19+,20-,24+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	43	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Ferrara Curated by ChEMBL					Assay Description Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting metho...				J Med Chem 58: 3253-67 (2015) Article DOI: 10.1021/acs.jmedchem.5b00215 BindingDB Entry DOI: 10.7270/Q2X068RF
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50079337 (CHEMBL3416786) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3ccc(OC)cc3)nc12 |r| Show InChI InChI=1S/C25H35N9O5/c1-3-27-23(37)20-18(35)19(36)24(39-20)34-14-29-17-21(26)30-25(31-22(17)34)28-8-9-32-10-12-33(13-11-32)15-4-6-16(38-2)7-5-15/h4-7,14,18-20,24,35-36H,3,8-13H2,1-2H3,(H,27,37)(H3,26,28,30,31)/t18-,19+,20-,24+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.05E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Ferrara Curated by ChEMBL					Assay Description Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method				J Med Chem 58: 3253-67 (2015) Article DOI: 10.1021/acs.jmedchem.5b00215 BindingDB Entry DOI: 10.7270/Q2X068RF
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50079337 (CHEMBL3416786) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3ccc(OC)cc3)nc12 |r| Show InChI InChI=1S/C25H35N9O5/c1-3-27-23(37)20-18(35)19(36)24(39-20)34-14-29-17-21(26)30-25(31-22(17)34)28-8-9-32-10-12-33(13-11-32)15-4-6-16(38-2)7-5-15/h4-7,14,18-20,24,35-36H,3,8-13H2,1-2H3,(H,27,37)(H3,26,28,30,31)/t18-,19+,20-,24+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Ferrara Curated by ChEMBL					Assay Description Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method				J Med Chem 58: 3253-67 (2015) Article DOI: 10.1021/acs.jmedchem.5b00215 BindingDB Entry DOI: 10.7270/Q2X068RF
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50079337 (CHEMBL3416786) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3ccc(OC)cc3)nc12 |r| Show InChI InChI=1S/C25H35N9O5/c1-3-27-23(37)20-18(35)19(36)24(39-20)34-14-29-17-21(26)30-25(31-22(17)34)28-8-9-32-10-12-33(13-11-32)15-4-6-16(38-2)7-5-15/h4-7,14,18-20,24,35-36H,3,8-13H2,1-2H3,(H,27,37)(H3,26,28,30,31)/t18-,19+,20-,24+/m0/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
Universit£ degli Studi di Ferrara Curated by ChEMBL					Assay Description Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method				J Med Chem 58: 3253-67 (2015) Article DOI: 10.1021/acs.jmedchem.5b00215 BindingDB Entry DOI: 10.7270/Q2X068RF
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50079337 (CHEMBL3416786) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3ccc(OC)cc3)nc12 |r| Show InChI InChI=1S/C25H35N9O5/c1-3-27-23(37)20-18(35)19(36)24(39-20)34-14-29-17-21(26)30-25(31-22(17)34)28-8-9-32-10-12-33(13-11-32)15-4-6-16(38-2)7-5-15/h4-7,14,18-20,24,35-36H,3,8-13H2,1-2H3,(H,27,37)(H3,26,28,30,31)/t18-,19+,20-,24+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	62	n/a	n/a	n/a	n/a
Universit£ degli Studi di Ferrara Curated by ChEMBL					Assay Description Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method				J Med Chem 58: 3253-67 (2015) Article DOI: 10.1021/acs.jmedchem.5b00215 BindingDB Entry DOI: 10.7270/Q2X068RF
					More data for this Ligand-Target Pair