BDBM50170167 CHEMBL3805891

SMILES: CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(cc3)-c3ccc(NC(C)=O)nc3)cc2C(F)(F)F)CC1

InChI Key: InChIKey=RVMLNNCKNCFOFH-UHFFFAOYSA-N

Data: 6 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 6 hits for monomerid = 50170167   

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
MAP kinase-interacting serine/threonine-protein kinase 1 (Homo sapiens (Human))	BDBM50170167 (CHEMBL3805891) Show SMILES CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(cc3)-c3ccc(NC(C)=O)nc3)cc2C(F)(F)F)CC1 Show InChI InChI=1S/C29H33F3N6O2/c1-3-37-12-14-38(15-13-37)19-23-6-10-25(16-26(23)29(30,31)32)36-28(40)18-33-24-8-4-21(5-9-24)22-7-11-27(34-17-22)35-20(2)39/h4-11,16-17,33H,3,12-15,18-19H2,1-2H3,(H,36,40)(H,34,35,39)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	5.98E+3	n/a	n/a	n/a	n/a	n/a	n/a
Experimental Therapeutics Centre Curated by ChEMBL					Assay Description Inhibition of N-terminal GST-tagged MNK1 kinase domain (37 to 341 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 ...				J Med Chem 59: 3063-78 (2016) BindingDB Entry DOI: 10.7270/Q2028TF3
					More data for this Ligand-Target Pair
Bcr-Abl (Homo sapiens (Human))	BDBM50170167 (CHEMBL3805891) Show SMILES CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(cc3)-c3ccc(NC(C)=O)nc3)cc2C(F)(F)F)CC1 Show InChI InChI=1S/C29H33F3N6O2/c1-3-37-12-14-38(15-13-37)19-23-6-10-25(16-26(23)29(30,31)32)36-28(40)18-33-24-8-4-21(5-9-24)22-7-11-27(34-17-22)35-20(2)39/h4-11,16-17,33H,3,12-15,18-19H2,1-2H3,(H,36,40)(H,34,35,39)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	380	n/a	n/a	n/a	n/a	n/a	n/a
Experimental Therapeutics Centre Curated by ChEMBL					Assay Description Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using...				J Med Chem 59: 3063-78 (2016) BindingDB Entry DOI: 10.7270/Q2028TF3
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50170167 (CHEMBL3805891) Show SMILES CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(cc3)-c3ccc(NC(C)=O)nc3)cc2C(F)(F)F)CC1 Show InChI InChI=1S/C29H33F3N6O2/c1-3-37-12-14-38(15-13-37)19-23-6-10-25(16-26(23)29(30,31)32)36-28(40)18-33-24-8-4-21(5-9-24)22-7-11-27(34-17-22)35-20(2)39/h4-11,16-17,33H,3,12-15,18-19H2,1-2H3,(H,36,40)(H,34,35,39)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Experimental Therapeutics Centre Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				J Med Chem 59: 3063-78 (2016) BindingDB Entry DOI: 10.7270/Q2028TF3
					More data for this Ligand-Target Pair
MAP kinase-interacting serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50170167 (CHEMBL3805891) Show SMILES CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(cc3)-c3ccc(NC(C)=O)nc3)cc2C(F)(F)F)CC1 Show InChI InChI=1S/C29H33F3N6O2/c1-3-37-12-14-38(15-13-37)19-23-6-10-25(16-26(23)29(30,31)32)36-28(40)18-33-24-8-4-21(5-9-24)22-7-11-27(34-17-22)35-20(2)39/h4-11,16-17,33H,3,12-15,18-19H2,1-2H3,(H,36,40)(H,34,35,39)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	44	n/a	n/a	n/a	n/a	n/a	n/a
Experimental Therapeutics Centre Curated by ChEMBL					Assay Description Inhibition of N-terminal GST-tagged MNK2 kinase domain (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 ...				J Med Chem 59: 3063-78 (2016) BindingDB Entry DOI: 10.7270/Q2028TF3
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50170167 (CHEMBL3805891) Show SMILES CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(cc3)-c3ccc(NC(C)=O)nc3)cc2C(F)(F)F)CC1 Show InChI InChI=1S/C29H33F3N6O2/c1-3-37-12-14-38(15-13-37)19-23-6-10-25(16-26(23)29(30,31)32)36-28(40)18-33-24-8-4-21(5-9-24)22-7-11-27(34-17-22)35-20(2)39/h4-11,16-17,33H,3,12-15,18-19H2,1-2H3,(H,36,40)(H,34,35,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Experimental Therapeutics Centre Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				J Med Chem 59: 3063-78 (2016) BindingDB Entry DOI: 10.7270/Q2028TF3
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50170167 (CHEMBL3805891) Show SMILES CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(cc3)-c3ccc(NC(C)=O)nc3)cc2C(F)(F)F)CC1 Show InChI InChI=1S/C29H33F3N6O2/c1-3-37-12-14-38(15-13-37)19-23-6-10-25(16-26(23)29(30,31)32)36-28(40)18-33-24-8-4-21(5-9-24)22-7-11-27(34-17-22)35-20(2)39/h4-11,16-17,33H,3,12-15,18-19H2,1-2H3,(H,36,40)(H,34,35,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
Experimental Therapeutics Centre Curated by ChEMBL					Assay Description Inhibition of full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) T315I mutant expressed in baculovirus expression system us...				J Med Chem 59: 3063-78 (2016) BindingDB Entry DOI: 10.7270/Q2028TF3
					More data for this Ligand-Target Pair