BDBM50443831 CHEMBL3091499

SMILES: CCCCCCC(Sc1nc(Cl)cc(Nc2nc(cs2)-c2ccc(C)cc2)n1)C(O)=O

InChI Key: InChIKey=PJVMDPJTOXZKKL-UHFFFAOYSA-N

Data: 6 IC50  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 8 hits for monomerid = 50443831   

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
Arachidonate 5-lipoxygenase (Homo sapiens (Human))	BDBM50443831 (CHEMBL3091499) Show SMILES CCCCCCC(Sc1nc(Cl)cc(Nc2nc(cs2)-c2ccc(C)cc2)n1)C(O)=O Show InChI InChI=1S/C22H25ClN4O2S2/c1-3-4-5-6-7-17(20(28)29)31-22-25-18(23)12-19(27-22)26-21-24-16(13-30-21)15-10-8-14(2)9-11-15/h8-13,17H,3-7H2,1-2H3,(H,28,29)(H,24,25,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Goethe-University Frankfurt Curated by ChEMBL					Assay Description Inhibition of 5-LOX in human PMNL cells assessed as reduction in 5-LOX product formation pre-incubated for 15 mins by HPLC based cell-free assay				Bioorg Med Chem Lett 24: 3757-63 (2014) Article DOI: 10.1016/j.bmcl.2014.06.077 BindingDB Entry DOI: 10.7270/Q27W6DTR
					More data for this Ligand-Target Pair
Arachidonate 5-lipoxygenase (Homo sapiens (Human))	BDBM50443831 (CHEMBL3091499) Show SMILES CCCCCCC(Sc1nc(Cl)cc(Nc2nc(cs2)-c2ccc(C)cc2)n1)C(O)=O Show InChI InChI=1S/C22H25ClN4O2S2/c1-3-4-5-6-7-17(20(28)29)31-22-25-18(23)12-19(27-22)26-21-24-16(13-30-21)15-10-8-14(2)9-11-15/h8-13,17H,3-7H2,1-2H3,(H,28,29)(H,24,25,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Goethe-University Frankfurt Curated by ChEMBL					Assay Description Inhibition of 5-LOX in human PMNL cells assessed as reduction in 5-LOX product formation pre-incubated for 15 mins by HPLC method				Bioorg Med Chem Lett 24: 3757-63 (2014) Article DOI: 10.1016/j.bmcl.2014.06.077 BindingDB Entry DOI: 10.7270/Q27W6DTR
					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50443831 (CHEMBL3091499) Show SMILES CCCCCCC(Sc1nc(Cl)cc(Nc2nc(cs2)-c2ccc(C)cc2)n1)C(O)=O Show InChI InChI=1S/C22H25ClN4O2S2/c1-3-4-5-6-7-17(20(28)29)31-22-25-18(23)12-19(27-22)26-21-24-16(13-30-21)15-10-8-14(2)9-11-15/h8-13,17H,3-7H2,1-2H3,(H,28,29)(H,24,25,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	700	n/a	n/a	n/a	n/a	n/a	n/a
Goethe-University Frankfurt Curated by ChEMBL					Assay Description Inhibition of mPGES-1 in human A549 cells microsomes assessed as reduction in PGE2 formation by RP-HPLC assay				Bioorg Med Chem Lett 24: 3757-63 (2014) Article DOI: 10.1016/j.bmcl.2014.06.077 BindingDB Entry DOI: 10.7270/Q27W6DTR
					More data for this Ligand-Target Pair
Arachidonate 5-lipoxygenase (Homo sapiens (Human))	BDBM50443831 (CHEMBL3091499) Show SMILES CCCCCCC(Sc1nc(Cl)cc(Nc2nc(cs2)-c2ccc(C)cc2)n1)C(O)=O Show InChI InChI=1S/C22H25ClN4O2S2/c1-3-4-5-6-7-17(20(28)29)31-22-25-18(23)12-19(27-22)26-21-24-16(13-30-21)15-10-8-14(2)9-11-15/h8-13,17H,3-7H2,1-2H3,(H,28,29)(H,24,25,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Goethe-University Frankfurt Curated by ChEMBL					Assay Description Inhibition of 5-lipoxygenase in A23187-stimulated human polymorphonuclear leukocytes using arachidonic acid as substrate incubated 15 mins prior to s...				J Med Chem 56: 9031-44 (2013) Article DOI: 10.1021/jm401557w BindingDB Entry DOI: 10.7270/Q24B32R4
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor (Homo sapiens (Human))	BDBM50443831 (CHEMBL3091499) Show SMILES CCCCCCC(Sc1nc(Cl)cc(Nc2nc(cs2)-c2ccc(C)cc2)n1)C(O)=O Show InChI InChI=1S/C22H25ClN4O2S2/c1-3-4-5-6-7-17(20(28)29)31-22-25-18(23)12-19(27-22)26-21-24-16(13-30-21)15-10-8-14(2)9-11-15/h8-13,17H,3-7H2,1-2H3,(H,28,29)(H,24,25,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	7.20E+3	n/a	n/a	n/a	n/a
Goethe-University Frankfurt Curated by ChEMBL					Assay Description Activation of human PPARgamma ligand binding domain expressed in COS7 cells by luciferase reporter gene assay				Bioorg Med Chem Lett 24: 3757-63 (2014) Article DOI: 10.1016/j.bmcl.2014.06.077 BindingDB Entry DOI: 10.7270/Q27W6DTR
					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50443831 (CHEMBL3091499) Show SMILES CCCCCCC(Sc1nc(Cl)cc(Nc2nc(cs2)-c2ccc(C)cc2)n1)C(O)=O Show InChI InChI=1S/C22H25ClN4O2S2/c1-3-4-5-6-7-17(20(28)29)31-22-25-18(23)12-19(27-22)26-21-24-16(13-30-21)15-10-8-14(2)9-11-15/h8-13,17H,3-7H2,1-2H3,(H,28,29)(H,24,25,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	700	n/a	n/a	n/a	n/a	n/a	n/a
Goethe-University Frankfurt Curated by ChEMBL					Assay Description Inhibition of mPGES-1 from human A549 cell microsomal membranes using PGH2 as substrate incubated 15 mins prior to substrate addition measured after ...				J Med Chem 56: 9031-44 (2013) Article DOI: 10.1021/jm401557w BindingDB Entry DOI: 10.7270/Q24B32R4
					More data for this Ligand-Target Pair
Arachidonate 5-lipoxygenase (Homo sapiens (Human))	BDBM50443831 (CHEMBL3091499) Show SMILES CCCCCCC(Sc1nc(Cl)cc(Nc2nc(cs2)-c2ccc(C)cc2)n1)C(O)=O Show InChI InChI=1S/C22H25ClN4O2S2/c1-3-4-5-6-7-17(20(28)29)31-22-25-18(23)12-19(27-22)26-21-24-16(13-30-21)15-10-8-14(2)9-11-15/h8-13,17H,3-7H2,1-2H3,(H,28,29)(H,24,25,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Goethe-University Frankfurt Curated by ChEMBL					Assay Description Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli BL21 using arachidonic acid as substrate incubated 5 to 10 mins prior to...				J Med Chem 56: 9031-44 (2013) Article DOI: 10.1021/jm401557w BindingDB Entry DOI: 10.7270/Q24B32R4
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha) (Homo sapiens (Human))	BDBM50443831 (CHEMBL3091499) Show SMILES CCCCCCC(Sc1nc(Cl)cc(Nc2nc(cs2)-c2ccc(C)cc2)n1)C(O)=O Show InChI InChI=1S/C22H25ClN4O2S2/c1-3-4-5-6-7-17(20(28)29)31-22-25-18(23)12-19(27-22)26-21-24-16(13-30-21)15-10-8-14(2)9-11-15/h8-13,17H,3-7H2,1-2H3,(H,28,29)(H,24,25,26,27)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	8.20E+3	n/a	n/a	n/a	n/a
Goethe-University Frankfurt Curated by ChEMBL					Assay Description Activation of human PPARalpha ligand binding domain expressed in COS7 cells by luciferase reporter gene assay				Bioorg Med Chem Lett 24: 3757-63 (2014) Article DOI: 10.1016/j.bmcl.2014.06.077 BindingDB Entry DOI: 10.7270/Q27W6DTR
					More data for this Ligand-Target Pair