BDBM50539248 CHEMBL4633059

SMILES: CN1CN(CC1=O)C(=O)CSc1ncnc2oc(c(C)c12)C(F)(F)F

InChI Key: InChIKey=RBXPIXMLWSPGAV-UHFFFAOYSA-N

Data: 6 IC50  1 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 = 50539248   

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
Palmitoleoyl-protein carboxylesterase NOTUM (Homo sapiens (Human))	BDBM50539248 (CHEMBL4633059) Show SMILES CN1CN(CC1=O)C(=O)CSc1ncnc2oc(c(C)c12)C(F)(F)F Show InChI InChI=1S/C14H13F3N4O3S/c1-7-10-12(24-11(7)14(15,16)17)18-5-19-13(10)25-4-9(23)21-3-8(22)20(2)6-21/h5H,3-4,6H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	3.90	n/a	n/a	n/a	n/a	n/a	n/a
University College London Curated by ChEMBL					Assay Description Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr b...				Bioorg Med Chem Lett 30: (2020)
					More data for this Ligand-Target Pair
Palmitoleoyl-protein carboxylesterase NOTUM (Homo sapiens (Human))	BDBM50539248 (CHEMBL4633059) Show SMILES CN1CN(CC1=O)C(=O)CSc1ncnc2oc(c(C)c12)C(F)(F)F Show InChI InChI=1S/C14H13F3N4O3S/c1-7-10-12(24-11(7)14(15,16)17)18-5-19-13(10)25-4-9(23)21-3-8(22)20(2)6-21/h5H,3-4,6H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	n/a	220	n/a	n/a	n/a	n/a
University College London Curated by ChEMBL					Assay Description Inhibition of NOTUM (unknown origin) transfected in human HEK293T cells harbouring TCF/LEF luciferase reporter gene assessed as activation of Wnt sig...				Bioorg Med Chem Lett 30: (2020)
					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50539248 (CHEMBL4633059) Show SMILES CN1CN(CC1=O)C(=O)CSc1ncnc2oc(c(C)c12)C(F)(F)F Show InChI InChI=1S/C14H13F3N4O3S/c1-7-10-12(24-11(7)14(15,16)17)18-5-19-13(10)25-4-9(23)21-3-8(22)20(2)6-21/h5H,3-4,6H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University College London Curated by ChEMBL					Assay Description Inhibition of CYP1A2 (unknown origin)				Bioorg Med Chem Lett 30: (2020)
					More data for this Ligand-Target Pair
Palmitoleoyl-protein carboxylesterase NOTUM (Homo sapiens (Human))	BDBM50539248 (CHEMBL4633059) Show SMILES CN1CN(CC1=O)C(=O)CSc1ncnc2oc(c(C)c12)C(F)(F)F Show InChI InChI=1S/C14H13F3N4O3S/c1-7-10-12(24-11(7)14(15,16)17)18-5-19-13(10)25-4-9(23)21-3-8(22)20(2)6-21/h5H,3-4,6H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	3.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50539248 (CHEMBL4633059) Show SMILES CN1CN(CC1=O)C(=O)CSc1ncnc2oc(c(C)c12)C(F)(F)F Show InChI InChI=1S/C14H13F3N4O3S/c1-7-10-12(24-11(7)14(15,16)17)18-5-19-13(10)25-4-9(23)21-3-8(22)20(2)6-21/h5H,3-4,6H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University College London Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (unknown origin)				Bioorg Med Chem Lett 30: (2020)
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50539248 (CHEMBL4633059) Show SMILES CN1CN(CC1=O)C(=O)CSc1ncnc2oc(c(C)c12)C(F)(F)F Show InChI InChI=1S/C14H13F3N4O3S/c1-7-10-12(24-11(7)14(15,16)17)18-5-19-13(10)25-4-9(23)21-3-8(22)20(2)6-21/h5H,3-4,6H2,1-2H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University College London Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				Bioorg Med Chem Lett 30: (2020)
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50539248 (CHEMBL4633059) Show SMILES CN1CN(CC1=O)C(=O)CSc1ncnc2oc(c(C)c12)C(F)(F)F Show InChI InChI=1S/C14H13F3N4O3S/c1-7-10-12(24-11(7)14(15,16)17)18-5-19-13(10)25-4-9(23)21-3-8(22)20(2)6-21/h5H,3-4,6H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University College London Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				Bioorg Med Chem Lett 30: (2020)
					More data for this Ligand-Target Pair
Cytochrome P450 2B6 (Homo sapiens (Human))	BDBM50539248 (CHEMBL4633059) Show SMILES CN1CN(CC1=O)C(=O)CSc1ncnc2oc(c(C)c12)C(F)(F)F Show InChI InChI=1S/C14H13F3N4O3S/c1-7-10-12(24-11(7)14(15,16)17)18-5-19-13(10)25-4-9(23)21-3-8(22)20(2)6-21/h5H,3-4,6H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University College London Curated by ChEMBL					Assay Description Inhibition of CYP2B6 (unknown origin)				Bioorg Med Chem Lett 30: (2020)
					More data for this Ligand-Target Pair