BDBM50079325 CHEMBL3416796

SMILES: CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3ccc(F)c(Cl)c3)nc12

InChI Key: InChIKey=OLGILINEDFSECC-QPXQOZNCSA-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 = 50079325   

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))	BDBM50079325 (CHEMBL3416796) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3ccc(F)c(Cl)c3)nc12 |r| Show InChI InChI=1S/C24H31ClFN9O4/c1-2-28-22(38)19-17(36)18(37)23(39-19)35-12-30-16-20(27)31-24(32-21(16)35)29-5-6-33-7-9-34(10-8-33)13-3-4-15(26)14(25)11-13/h3-4,11-12,17-19,23,36-37H,2,5-10H2,1H3,(H,28,38)(H3,27,29,31,32)/t17-,18+,19-,23+/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	34	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))	BDBM50079325 (CHEMBL3416796) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3ccc(F)c(Cl)c3)nc12 |r| Show InChI InChI=1S/C24H31ClFN9O4/c1-2-28-22(38)19-17(36)18(37)23(39-19)35-12-30-16-20(27)31-24(32-21(16)35)29-5-6-33-7-9-34(10-8-33)13-3-4-15(26)14(25)11-13/h3-4,11-12,17-19,23,36-37H,2,5-10H2,1H3,(H,28,38)(H3,27,29,31,32)/t17-,18+,19-,23+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.54E+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))	BDBM50079325 (CHEMBL3416796) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3ccc(F)c(Cl)c3)nc12 |r| Show InChI InChI=1S/C24H31ClFN9O4/c1-2-28-22(38)19-17(36)18(37)23(39-19)35-12-30-16-20(27)31-24(32-21(16)35)29-5-6-33-7-9-34(10-8-33)13-3-4-15(26)14(25)11-13/h3-4,11-12,17-19,23,36-37H,2,5-10H2,1H3,(H,28,38)(H3,27,29,31,32)/t17-,18+,19-,23+/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))	BDBM50079325 (CHEMBL3416796) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3ccc(F)c(Cl)c3)nc12 |r| Show InChI InChI=1S/C24H31ClFN9O4/c1-2-28-22(38)19-17(36)18(37)23(39-19)35-12-30-16-20(27)31-24(32-21(16)35)29-5-6-33-7-9-34(10-8-33)13-3-4-15(26)14(25)11-13/h3-4,11-12,17-19,23,36-37H,2,5-10H2,1H3,(H,28,38)(H3,27,29,31,32)/t17-,18+,19-,23+/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))	BDBM50079325 (CHEMBL3416796) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3ccc(F)c(Cl)c3)nc12 |r| Show InChI InChI=1S/C24H31ClFN9O4/c1-2-28-22(38)19-17(36)18(37)23(39-19)35-12-30-16-20(27)31-24(32-21(16)35)29-5-6-33-7-9-34(10-8-33)13-3-4-15(26)14(25)11-13/h3-4,11-12,17-19,23,36-37H,2,5-10H2,1H3,(H,28,38)(H3,27,29,31,32)/t17-,18+,19-,23+/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	41	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