BDBM50247449 CHEMBL4068787

SMILES: Cc1cc(C)n(C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(NC4CC5CCC4C5)nc(Cl)nc23)n1

InChI Key: InChIKey=CXQNHVMLQKJWTA-YTUIEBAKSA-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 = 50247449   

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 A1 (Homo sapiens (Human))	BDBM50247449 (CHEMBL4068787) Show SMILES Cc1cc(C)n(C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(NC4CC5CCC4C5)nc(Cl)nc23)n1 |r,TLB:19:20:26:23.24| Show InChI InChI=1S/C22H28ClN7O3/c1-10-5-11(2)30(28-10)8-15-17(31)18(32)21(33-15)29-9-24-16-19(26-22(23)27-20(16)29)25-14-7-12-3-4-13(14)6-12/h5,9,12-15,17-18,21,31-32H,3-4,6-8H2,1-2H3,(H,25,26,27)/t12?,13?,14?,15-,17-,18-,21-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	4.40	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				J Med Chem 61: 305-318 (2018) BindingDB Entry DOI: 10.7270/Q2R78HNM
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50247449 (CHEMBL4068787) Show SMILES Cc1cc(C)n(C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(NC4CC5CCC4C5)nc(Cl)nc23)n1 |r,TLB:19:20:26:23.24| Show InChI InChI=1S/C22H28ClN7O3/c1-10-5-11(2)30(28-10)8-15-17(31)18(32)21(33-15)29-9-24-16-19(26-22(23)27-20(16)29)25-14-7-12-3-4-13(14)6-12/h5,9,12-15,17-18,21,31-32H,3-4,6-8H2,1-2H3,(H,25,26,27)/t12?,13?,14?,15-,17-,18-,21-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	1.45E+3	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 A3 receptor expressed in CHO cell membranes after 3 hrs				J Med Chem 61: 305-318 (2018) BindingDB Entry DOI: 10.7270/Q2R78HNM
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50247449 (CHEMBL4068787) Show SMILES Cc1cc(C)n(C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(NC4CC5CCC4C5)nc(Cl)nc23)n1 |r,TLB:19:20:26:23.24| Show InChI InChI=1S/C22H28ClN7O3/c1-10-5-11(2)30(28-10)8-15-17(31)18(32)21(33-15)29-9-24-16-19(26-22(23)27-20(16)29)25-14-7-12-3-4-13(14)6-12/h5,9,12-15,17-18,21,31-32H,3-4,6-8H2,1-2H3,(H,25,26,27)/t12?,13?,14?,15-,17-,18-,21-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	9.43E+3	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				J Med Chem 61: 305-318 (2018) BindingDB Entry DOI: 10.7270/Q2R78HNM
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50247449 (CHEMBL4068787) Show SMILES Cc1cc(C)n(C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(NC4CC5CCC4C5)nc(Cl)nc23)n1 |r,TLB:19:20:26:23.24| Show InChI InChI=1S/C22H28ClN7O3/c1-10-5-11(2)30(28-10)8-15-17(31)18(32)21(33-15)29-9-24-16-19(26-22(23)27-20(16)29)25-14-7-12-3-4-13(14)6-12/h5,9,12-15,17-18,21,31-32H,3-4,6-8H2,1-2H3,(H,25,26,27)/t12?,13?,14?,15-,17-,18-,21-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	134	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 stimulation of adenylyl cyclase activity in p...				J Med Chem 61: 305-318 (2018) BindingDB Entry DOI: 10.7270/Q2R78HNM
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50247449 (CHEMBL4068787) Show SMILES Cc1cc(C)n(C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(NC4CC5CCC4C5)nc(Cl)nc23)n1 |r,TLB:19:20:26:23.24| Show InChI InChI=1S/C22H28ClN7O3/c1-10-5-11(2)30(28-10)8-15-17(31)18(32)21(33-15)29-9-24-16-19(26-22(23)27-20(16)29)25-14-7-12-3-4-13(14)6-12/h5,9,12-15,17-18,21,31-32H,3-4,6-8H2,1-2H3,(H,25,26,27)/t12?,13?,14?,15-,17-,18-,21-/m1/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	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 in ...				J Med Chem 61: 305-318 (2018) BindingDB Entry DOI: 10.7270/Q2R78HNM
					More data for this Ligand-Target Pair