BDBM50065628 CHEMBL1368758::US9663511, Compound JTE013

SMILES: CC(C)c1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2n(C)nc(C)c12

InChI Key: InChIKey=RNSLRQNDXRSASX-UHFFFAOYSA-N

Data: 13 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 13 hits for monomerid = 50065628   

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
Sphingosine 1-phosphate receptor 2 (Homo sapiens (Human))	BDBM50065628 (CHEMBL1368758 | US9663511, Compound JTE013) Show SMILES CC(C)c1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2n(C)nc(C)c12 Show InChI InChI=1S/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Ono Pharmaceutical Co. Curated by ChEMBL					Assay Description Antagonist activity at S1P2 receptor (unknown origin)				Bioorg Med Chem Lett 25: 1479-82 (2015) Article DOI: 10.1016/j.bmcl.2015.02.029 BindingDB Entry DOI: 10.7270/Q2D79D3G
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 2 (Homo sapiens (Human))	BDBM50065628 (CHEMBL1368758 | US9663511, Compound JTE013) Show SMILES CC(C)c1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2n(C)nc(C)c12 Show InChI InChI=1S/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Arroyo BioSciences, LLC US Patent					Assay Description I. Master Stock SolutionUnless specified otherwise, the sample compounds were diluted in 100% anhydrous DMSO including all dilutions. The compounds w...				US Patent US9663511 (2017) BindingDB Entry DOI: 10.7270/Q2930W97
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 5 (Homo sapiens (Human))	BDBM50065628 (CHEMBL1368758 | US9663511, Compound JTE013) Show SMILES CC(C)c1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2n(C)nc(C)c12 Show InChI InChI=1S/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Arroyo BioSciences, LLC US Patent					Assay Description I. Master Stock SolutionUnless specified otherwise, the sample compounds were diluted in 100% anhydrous DMSO including all dilutions. The compounds w...				US Patent US9663511 (2017) BindingDB Entry DOI: 10.7270/Q2930W97
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50065628 (CHEMBL1368758 | US9663511, Compound JTE013) Show SMILES CC(C)c1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2n(C)nc(C)c12 Show InChI InChI=1S/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [32P]S1P from recombinant human S1PR1 expressed in CHOK1 cell membranes pretreated for 30 mins followed by [32P]S1P addition measured...				Citation and Details Article DOI: 10.1016/j.bmcl.2017.12.010 BindingDB Entry DOI: 10.7270/Q2S18523
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 3 (Homo sapiens (Human))	BDBM50065628 (CHEMBL1368758 | US9663511, Compound JTE013) Show SMILES CC(C)c1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2n(C)nc(C)c12 Show InChI InChI=1S/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [32P]S1P from recombinant human S1PR3 expressed in Chem1 cell membranes co-expressing Galpha15 pretreated for 30 mins followed by [32...				Citation and Details Article DOI: 10.1016/j.bmcl.2017.12.010 BindingDB Entry DOI: 10.7270/Q2S18523
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 2 (Homo sapiens (Human))	BDBM50065628 (CHEMBL1368758 | US9663511, Compound JTE013) Show SMILES CC(C)c1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2n(C)nc(C)c12 Show InChI InChI=1S/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article	n/a	n/a	58	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [32P]S1P from recombinant human S1PR2 expressed in Chem1 cell membranes co-expressing Galpha15 pretreated for 30 mins followed by [32...				Citation and Details Article DOI: 10.1016/j.bmcl.2017.12.010 BindingDB Entry DOI: 10.7270/Q2S18523
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 2 (Homo sapiens (Human))	BDBM50065628 (CHEMBL1368758 | US9663511, Compound JTE013) Show SMILES CC(C)c1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2n(C)nc(C)c12 Show InChI InChI=1S/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	67	n/a	n/a	n/a	n/a	n/a	n/a
Washington University Curated by ChEMBL					Assay Description Displacement of [32P]S1P from recombinant human S1PR2 expressed in commercial cell membranes incubated for 60 mins by scintillation counting method				Bioorg Med Chem 27: 3619-3631 (2019) Article DOI: 10.1016/j.bmc.2019.06.047
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 2 (S1P2) (Rattus norvegicus (Rat))	BDBM50065628 (CHEMBL1368758 | US9663511, Compound JTE013) Show SMILES CC(C)c1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2n(C)nc(C)c12 Show InChI InChI=1S/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL) Curated by ChEMBL					Assay Description Antagonist activity at rat S1P2 receptor				J Med Chem 61: 9811-9840 (2018) Article DOI: 10.1021/acs.jmedchem.8b00294 BindingDB Entry DOI: 10.7270/Q2XK8J7N
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 5 (Homo sapiens (Human))	BDBM50065628 (CHEMBL1368758 | US9663511, Compound JTE013) Show SMILES CC(C)c1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2n(C)nc(C)c12 Show InChI InChI=1S/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Washington University Curated by ChEMBL					Assay Description Displacement of [32P]S1P from recombinant human S1PR5 expressed in commercial cell membranes incubated for 60 mins by scintillation counting method				Bioorg Med Chem 27: 3619-3631 (2019) Article DOI: 10.1016/j.bmc.2019.06.047
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50065628 (CHEMBL1368758 | US9663511, Compound JTE013) Show SMILES CC(C)c1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2n(C)nc(C)c12 Show InChI InChI=1S/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Washington University Curated by ChEMBL					Assay Description Displacement of [32P]S1P from recombinant human S1PR1 expressed in commercial cell membranes incubated for 60 mins by scintillation counting method				Bioorg Med Chem 27: 3619-3631 (2019) Article DOI: 10.1016/j.bmc.2019.06.047
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 3 (Homo sapiens (Human))	BDBM50065628 (CHEMBL1368758 | US9663511, Compound JTE013) Show SMILES CC(C)c1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2n(C)nc(C)c12 Show InChI InChI=1S/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Washington University Curated by ChEMBL					Assay Description Displacement of [32P]S1P from recombinant human S1PR3 expressed in commercial cell membranes incubated for 60 mins by scintillation counting method				Bioorg Med Chem 27: 3619-3631 (2019) Article DOI: 10.1016/j.bmc.2019.06.047
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 4 (Homo sapiens (Human))	BDBM50065628 (CHEMBL1368758 | US9663511, Compound JTE013) Show SMILES CC(C)c1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2n(C)nc(C)c12 Show InChI InChI=1S/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Washington University Curated by ChEMBL					Assay Description Displacement of [32P]S1P from recombinant human S1PR4 expressed in commercial cell membranes incubated for 60 mins by scintillation counting method				Bioorg Med Chem 27: 3619-3631 (2019) Article DOI: 10.1016/j.bmc.2019.06.047
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 2 (Homo sapiens (Human))	BDBM50065628 (CHEMBL1368758 | US9663511, Compound JTE013) Show SMILES CC(C)c1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2n(C)nc(C)c12 Show InChI InChI=1S/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL) Curated by ChEMBL					Assay Description Antagonist activity at human S1P2 receptor				J Med Chem 61: 9811-9840 (2018) Article DOI: 10.1021/acs.jmedchem.8b00294 BindingDB Entry DOI: 10.7270/Q2XK8J7N
					More data for this Ligand-Target Pair