BDBM50082133 CHEMBL3422652

SMILES: CCn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc12

InChI Key: InChIKey=MSVRQAUNRZMPBR-UHFFFAOYSA-N

Data: 8 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 8 hits for monomerid = 50082133   

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
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2 (Homo sapiens (Human))	BDBM50082133 (CHEMBL3422652) Show SMILES CCn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc12 Show InChI InChI=1S/C19H19N5O2/c1-2-24-17-8-7-14(9-15(17)16(10-20)19(24)22)26-13-5-3-12(4-6-13)23-18(25)11-21/h3-9H,2,11,21-22H2,1H3,(H,23,25)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.18E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay				J Med Chem 58: 3611-25 (2015) Article DOI: 10.1021/acs.jmedchem.5b00352 BindingDB Entry DOI: 10.7270/Q2571DQB
					More data for this Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3) (Homo sapiens (Human))	BDBM50082133 (CHEMBL3422652) Show SMILES CCn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc12 Show InChI InChI=1S/C19H19N5O2/c1-2-24-17-8-7-14(9-15(17)16(10-20)19(24)22)26-13-5-3-12(4-6-13)23-18(25)11-21/h3-9H,2,11,21-22H2,1H3,(H,23,25)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	514	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay				J Med Chem 58: 3611-25 (2015) Article DOI: 10.1021/acs.jmedchem.5b00352 BindingDB Entry DOI: 10.7270/Q2571DQB
					More data for this Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3) (Homo sapiens (Human))	BDBM50082133 (CHEMBL3422652) Show SMILES CCn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc12 Show InChI InChI=1S/C19H19N5O2/c1-2-24-17-8-7-14(9-15(17)16(10-20)19(24)22)26-13-5-3-12(4-6-13)23-18(25)11-21/h3-9H,2,11,21-22H2,1H3,(H,23,25)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of PFKFB3 in human A549 cells assessed as reduction of fructose-1,6-bisphosphate formation after 4 hrs by MS/MS analysis				J Med Chem 58: 3611-25 (2015) Article DOI: 10.1021/acs.jmedchem.5b00352 BindingDB Entry DOI: 10.7270/Q2571DQB
					More data for this Ligand-Target Pair
Nuclear SET domain-containing protein 2 (NSD2) (Homo sapiens (Human))	BDBM50082133 (CHEMBL3422652) Show SMILES CCn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc12 Show InChI InChI=1S/C19H19N5O2/c1-2-24-17-8-7-14(9-15(17)16(10-20)19(24)22)26-13-5-3-12(4-6-13)23-18(25)11-21/h3-9H,2,11,21-22H2,1H3,(H,23,25)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of full-length NSD2 (unknown origin) using HeLa oligonucleosome as substrate preincubated for 15 mins followed by substrate addition measu...				Bioorg Med Chem Lett 28: 3231-3235 (2018) Article DOI: 10.1016/j.bmcl.2018.08.012 BindingDB Entry DOI: 10.7270/Q2JW8HKD
					More data for this Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (Homo sapiens (Human))	BDBM50082133 (CHEMBL3422652) Show SMILES CCn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc12 Show InChI InChI=1S/C19H19N5O2/c1-2-24-17-8-7-14(9-15(17)16(10-20)19(24)22)26-13-5-3-12(4-6-13)23-18(25)11-21/h3-9H,2,11,21-22H2,1H3,(H,23,25)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay				J Med Chem 58: 3611-25 (2015) Article DOI: 10.1021/acs.jmedchem.5b00352 BindingDB Entry DOI: 10.7270/Q2571DQB
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific (Homo sapiens (Human))	BDBM50082133 (CHEMBL3422652) Show SMILES CCn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc12 Show InChI InChI=1S/C19H19N5O2/c1-2-24-17-8-7-14(9-15(17)16(10-20)19(24)22)26-13-5-3-12(4-6-13)23-18(25)11-21/h3-9H,2,11,21-22H2,1H3,(H,23,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of full-length DOT1L (unknown origin) using HeLa oligonucleosome as substrate preincubated for 15 mins followed by substrate addition meas...				Bioorg Med Chem Lett 28: 3231-3235 (2018) Article DOI: 10.1016/j.bmcl.2018.08.012 BindingDB Entry DOI: 10.7270/Q2JW8HKD
					More data for this Ligand-Target Pair
Arsenite methyltransferase (Homo sapiens)	BDBM50082133 (CHEMBL3422652) Show SMILES CCn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc12 Show InChI InChI=1S/C19H19N5O2/c1-2-24-17-8-7-14(9-15(17)16(10-20)19(24)22)26-13-5-3-12(4-6-13)23-18(25)11-21/h3-9H,2,11,21-22H2,1H3,(H,23,25)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human AS3MT using NaAsO2 as substrate preincubated for 30 minutes followed by substrate addition measured after 90 mins in presence of ...				Bioorg Med Chem Lett 28: 3231-3235 (2018) Article DOI: 10.1016/j.bmcl.2018.08.012 BindingDB Entry DOI: 10.7270/Q2JW8HKD
					More data for this Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3) (Homo sapiens (Human))	BDBM50082133 (CHEMBL3422652) Show SMILES CCn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc12 Show InChI InChI=1S/C19H19N5O2/c1-2-24-17-8-7-14(9-15(17)16(10-20)19(24)22)26-13-5-3-12(4-6-13)23-18(25)11-21/h3-9H,2,11,21-22H2,1H3,(H,23,25)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of PFKFB3 in human A549 cells assessed as decrease in lactate secretion after 4 hrs				J Med Chem 58: 3611-25 (2015) Article DOI: 10.1021/acs.jmedchem.5b00352 BindingDB Entry DOI: 10.7270/Q2571DQB
					More data for this Ligand-Target Pair