BDBM50399207 CHEMBL2180179

SMILES: Brc1cccc(c1)C1=NCC(=O)Nc2c1oc1ccccc21

InChI Key: InChIKey=NKYMVQPXXTZHSF-UHFFFAOYSA-N

Data: 14 IC50

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 14 hits for monomerid = 50399207   

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
P2X purinoceptor 4 (Homo sapiens (Human))	BDBM50399207 (CHEMBL2180179) Show SMILES Brc1cccc(c1)C1=NCC(=O)Nc2c1oc1ccccc21 |t:8| Show InChI InChI=1S/C17H11BrN2O2/c18-11-5-3-4-10(8-11)15-17-16(20-14(21)9-19-15)12-6-1-2-7-13(12)22-17/h1-8H,9H2,(H,20,21)	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincub...				J Med Chem 55: 9576-88 (2012) Article DOI: 10.1021/jm300845v BindingDB Entry DOI: 10.7270/Q2XK8GPN
					More data for this Ligand-Target Pair
P2X purinoceptor 4 (Homo sapiens (Human))	BDBM50399207 (CHEMBL2180179) Show SMILES Brc1cccc(c1)C1=NCC(=O)Nc2c1oc1ccccc21 |t:8| Show InChI InChI=1S/C17H11BrN2O2/c18-11-5-3-4-10(8-11)15-17-16(20-14(21)9-19-15)12-6-1-2-7-13(12)22-17/h1-8H,9H2,(H,20,21)	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	350	n/a	n/a	n/a	n/a	n/a	n/a
Gwangju Institute of Science and Technology (GIST) Curated by ChEMBL					Assay Description Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced calcium flux measured for 30 secs at 0.4 s...				Eur J Med Chem 151: 462-481 (2018) Article DOI: 10.1016/j.ejmech.2018.03.023 BindingDB Entry DOI: 10.7270/Q2S75JWB
					More data for this Ligand-Target Pair
P2X purinoceptor 4 (Homo sapiens (Human))	BDBM50399207 (CHEMBL2180179) Show SMILES Brc1cccc(c1)C1=NCC(=O)Nc2c1oc1ccccc21 |t:8| Show InChI InChI=1S/C17H11BrN2O2/c18-11-5-3-4-10(8-11)15-17-16(20-14(21)9-19-15)12-6-1-2-7-13(12)22-17/h1-8H,9H2,(H,20,21)	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
Gwangju Institute of Science and Technology (GIST) Curated by ChEMBL					Assay Description Antagonist activity at human P2X4 receptor expressed in CHO cells				Eur J Med Chem 151: 462-481 (2018) Article DOI: 10.1016/j.ejmech.2018.03.023 BindingDB Entry DOI: 10.7270/Q2S75JWB
					More data for this Ligand-Target Pair
P2X purinoceptor 4 (Homo sapiens (Human))	BDBM50399207 (CHEMBL2180179) Show SMILES Brc1cccc(c1)C1=NCC(=O)Nc2c1oc1ccccc21 |t:8| Show InChI InChI=1S/C17H11BrN2O2/c18-11-5-3-4-10(8-11)15-17-16(20-14(21)9-19-15)12-6-1-2-7-13(12)22-17/h1-8H,9H2,(H,20,21)	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
Gwangju Institute of Science and Technology (GIST) Curated by ChEMBL					Assay Description Antagonist activity at human P2X4 receptor expressed in CHO cells assessed as inhibition of ATP-induced calcium influx				J Med Chem 59: 7410-30 (2016) Article DOI: 10.1021/acs.jmedchem.5b01690
					More data for this Ligand-Target Pair
P2X purinoceptor 4 (Homo sapiens (Human))	BDBM50399207 (CHEMBL2180179) Show SMILES Brc1cccc(c1)C1=NCC(=O)Nc2c1oc1ccccc21 |t:8| Show InChI InChI=1S/C17H11BrN2O2/c18-11-5-3-4-10(8-11)15-17-16(20-14(21)9-19-15)12-6-1-2-7-13(12)22-17/h1-8H,9H2,(H,20,21)	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	348	n/a	n/a	n/a	n/a	n/a	n/a
Gwangju Institute of Science and Technology (GIST) Curated by ChEMBL					Assay Description Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx preincubated for 30 m...				J Med Chem 59: 7410-30 (2016) Article DOI: 10.1021/acs.jmedchem.5b01690
					More data for this Ligand-Target Pair
P2X purinoceptor 4 (Homo sapiens (Human))	BDBM50399207 (CHEMBL2180179) Show SMILES Brc1cccc(c1)C1=NCC(=O)Nc2c1oc1ccccc21 |t:8| Show InChI InChI=1S/C17H11BrN2O2/c18-11-5-3-4-10(8-11)15-17-16(20-14(21)9-19-15)12-6-1-2-7-13(12)22-17/h1-8H,9H2,(H,20,21)	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Antagonist activity at human P2X4 receptor expressed in CHO cells assessed as reduction in ATP induced calcium influx				J Med Chem 62: 11194-11217 (2019) Article DOI: 10.1021/acs.jmedchem.9b01304
					More data for this Ligand-Target Pair
P2X purinoceptor 4 (Homo sapiens (Human))	BDBM50399207 (CHEMBL2180179) Show SMILES Brc1cccc(c1)C1=NCC(=O)Nc2c1oc1ccccc21 |t:8| Show InChI InChI=1S/C17H11BrN2O2/c18-11-5-3-4-10(8-11)15-17-16(20-14(21)9-19-15)12-6-1-2-7-13(12)22-17/h1-8H,9H2,(H,20,21)	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of East Anglia Curated by ChEMBL					Assay Description Antagonist activity at human P2X4R transfected in 1321N1 cells assessed as inhibition of ATP-mediated calcium influx measured after 10 mins by Fura-2...				J Nat Prod 82: 2559-2567 (2019) Article DOI: 10.1021/acs.jnatprod.9b00410
					More data for this Ligand-Target Pair
P2X purinoceptor 4 (Homo sapiens (Human))	BDBM50399207 (CHEMBL2180179) Show SMILES Brc1cccc(c1)C1=NCC(=O)Nc2c1oc1ccccc21 |t:8| Show InChI InChI=1S/C17H11BrN2O2/c18-11-5-3-4-10(8-11)15-17-16(20-14(21)9-19-15)12-6-1-2-7-13(12)22-17/h1-8H,9H2,(H,20,21)	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.71E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Antagonist activity at human P2X4 receptor expressed in HEK cells assessed as reduction in ATP induced calcium influx				J Med Chem 62: 11194-11217 (2019) Article DOI: 10.1021/acs.jmedchem.9b01304
					More data for this Ligand-Target Pair
P2X purinoceptor 4 (Homo sapiens (Human))	BDBM50399207 (CHEMBL2180179) Show SMILES Brc1cccc(c1)C1=NCC(=O)Nc2c1oc1ccccc21 |t:8| Show InChI InChI=1S/C17H11BrN2O2/c18-11-5-3-4-10(8-11)15-17-16(20-14(21)9-19-15)12-6-1-2-7-13(12)22-17/h1-8H,9H2,(H,20,21)	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of East Anglia Curated by ChEMBL					Assay Description Antagonist activity at human P2X4R transfected in HEK293 cells assessed as inhibition of ATP-mediated calcium influx measured after 10 mins by YOPRO-...				J Nat Prod 82: 2559-2567 (2019) Article DOI: 10.1021/acs.jnatprod.9b00410
					More data for this Ligand-Target Pair
P2X purinoceptor 4 (Homo sapiens (Human))	BDBM50399207 (CHEMBL2180179) Show SMILES Brc1cccc(c1)C1=NCC(=O)Nc2c1oc1ccccc21 |t:8| Show InChI InChI=1S/C17H11BrN2O2/c18-11-5-3-4-10(8-11)15-17-16(20-14(21)9-19-15)12-6-1-2-7-13(12)22-17/h1-8H,9H2,(H,20,21)	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of East Anglia Curated by ChEMBL					Assay Description Antagonist activity at human P2X4R transfected in HEK293 cells				J Nat Prod 82: 2559-2567 (2019) Article DOI: 10.1021/acs.jnatprod.9b00410
					More data for this Ligand-Target Pair
P2X purinoceptor 4 (Homo sapiens (Human))	BDBM50399207 (CHEMBL2180179) Show SMILES Brc1cccc(c1)C1=NCC(=O)Nc2c1oc1ccccc21 |t:8| Show InChI InChI=1S/C17H11BrN2O2/c18-11-5-3-4-10(8-11)15-17-16(20-14(21)9-19-15)12-6-1-2-7-13(12)22-17/h1-8H,9H2,(H,20,21)	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of East Anglia Curated by ChEMBL					Assay Description Antagonist activity at human P2X4R transfected in HEK293 cells assessed as inhibition of ATP-mediated calcium influx measured after 10 mins by YOPRO-...				J Nat Prod 82: 2559-2567 (2019) Article DOI: 10.1021/acs.jnatprod.9b00410
					More data for this Ligand-Target Pair
P2X purinoceptor 4 (Homo sapiens (Human))	BDBM50399207 (CHEMBL2180179) Show SMILES Brc1cccc(c1)C1=NCC(=O)Nc2c1oc1ccccc21 |t:8| Show InChI InChI=1S/C17H11BrN2O2/c18-11-5-3-4-10(8-11)15-17-16(20-14(21)9-19-15)12-6-1-2-7-13(12)22-17/h1-8H,9H2,(H,20,21)	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of East Anglia Curated by ChEMBL					Assay Description Antagonist activity at human P2X4R transfected in 1321N1 cells assessed as inhibition of ATP-mediated calcium influx measured after 10 mins by Fura-2...				J Nat Prod 82: 2559-2567 (2019) Article DOI: 10.1021/acs.jnatprod.9b00410
					More data for this Ligand-Target Pair
P2X purinoceptor 4 (Homo sapiens (Human))	BDBM50399207 (CHEMBL2180179) Show SMILES Brc1cccc(c1)C1=NCC(=O)Nc2c1oc1ccccc21 |t:8| Show InChI InChI=1S/C17H11BrN2O2/c18-11-5-3-4-10(8-11)15-17-16(20-14(21)9-19-15)12-6-1-2-7-13(12)22-17/h1-8H,9H2,(H,20,21)	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of East Anglia Curated by ChEMBL					Assay Description Antagonist activity at human P2X4R transfected in HEK293 cells				J Nat Prod 82: 2559-2567 (2019) Article DOI: 10.1021/acs.jnatprod.9b00410
					More data for this Ligand-Target Pair
P2X purinoceptor 4 (Homo sapiens (Human))	BDBM50399207 (CHEMBL2180179) Show SMILES Brc1cccc(c1)C1=NCC(=O)Nc2c1oc1ccccc21 |t:8| Show InChI InChI=1S/C17H11BrN2O2/c18-11-5-3-4-10(8-11)15-17-16(20-14(21)9-19-15)12-6-1-2-7-13(12)22-17/h1-8H,9H2,(H,20,21)	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.99E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Antagonist activity at human P2X4 receptor expressed in HEK cells by Qpatch method				J Med Chem 62: 11194-11217 (2019) Article DOI: 10.1021/acs.jmedchem.9b01304
					More data for this Ligand-Target Pair