BDBM50382498 CHEMBL2024119::US10988455, Example 1(ccix)

SMILES: Cc1cc(cc(n1)C(F)(F)F)-c1nnc(N)nc1-c1ccccc1

InChI Key: InChIKey=NDFNRBWLVZWETQ-UHFFFAOYSA-N

Data: 6 KI

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 6 hits for monomerid = 50382498   

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))	BDBM50382498 (CHEMBL2024119 | US10988455, Example 1(ccix)) Show SMILES Cc1cc(cc(n1)C(F)(F)F)-c1nnc(N)nc1-c1ccccc1 Show InChI InChI=1S/C16H12F3N5/c1-9-7-11(8-12(21-9)16(17,18)19)14-13(22-15(20)24-23-14)10-5-3-2-4-6-10/h2-8H,1H3,(H2,20,22,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	2.57	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021)
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50382498 (CHEMBL2024119 | US10988455, Example 1(ccix)) Show SMILES Cc1cc(cc(n1)C(F)(F)F)-c1nnc(N)nc1-c1ccccc1 Show InChI InChI=1S/C16H12F3N5/c1-9-7-11(8-12(21-9)16(17,18)19)14-13(22-15(20)24-23-14)10-5-3-2-4-6-10/h2-8H,1H3,(H2,20,22,24)	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	3.47	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited Curated by ChEMBL					Assay Description Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting				J Med Chem 55: 1898-903 (2012) Article DOI: 10.1021/jm201376w BindingDB Entry DOI: 10.7270/Q2S46SZG
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50382498 (CHEMBL2024119 | US10988455, Example 1(ccix)) Show SMILES Cc1cc(cc(n1)C(F)(F)F)-c1nnc(N)nc1-c1ccccc1 Show InChI InChI=1S/C16H12F3N5/c1-9-7-11(8-12(21-9)16(17,18)19)14-13(22-15(20)24-23-14)10-5-3-2-4-6-10/h2-8H,1H3,(H2,20,22,24)	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	3.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human recombinant adenosine receptor A2a				J Med Chem 57: 3623-50 (2014) Article DOI: 10.1021/jm4011669 BindingDB Entry DOI: 10.7270/Q28P621J
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50382498 (CHEMBL2024119 | US10988455, Example 1(ccix)) Show SMILES Cc1cc(cc(n1)C(F)(F)F)-c1nnc(N)nc1-c1ccccc1 Show InChI InChI=1S/C16H12F3N5/c1-9-7-11(8-12(21-9)16(17,18)19)14-13(22-15(20)24-23-14)10-5-3-2-4-6-10/h2-8H,1H3,(H2,20,22,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	25.1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021)
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50382498 (CHEMBL2024119 | US10988455, Example 1(ccix)) Show SMILES Cc1cc(cc(n1)C(F)(F)F)-c1nnc(N)nc1-c1ccccc1 Show InChI InChI=1S/C16H12F3N5/c1-9-7-11(8-12(21-9)16(17,18)19)14-13(22-15(20)24-23-14)10-5-3-2-4-6-10/h2-8H,1H3,(H2,20,22,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	31	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human recombinant adenosine A1 receptor				J Med Chem 57: 3623-50 (2014) Article DOI: 10.1021/jm4011669 BindingDB Entry DOI: 10.7270/Q28P621J
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50382498 (CHEMBL2024119 | US10988455, Example 1(ccix)) Show SMILES Cc1cc(cc(n1)C(F)(F)F)-c1nnc(N)nc1-c1ccccc1 Show InChI InChI=1S/C16H12F3N5/c1-9-7-11(8-12(21-9)16(17,18)19)14-13(22-15(20)24-23-14)10-5-3-2-4-6-10/h2-8H,1H3,(H2,20,22,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	31.6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited Curated by ChEMBL					Assay Description Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting				J Med Chem 55: 1898-903 (2012) Article DOI: 10.1021/jm201376w BindingDB Entry DOI: 10.7270/Q2S46SZG
					More data for this Ligand-Target Pair