BDBM50505470 CHEMBL4552416

SMILES: COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCn3cc(CCCOc4ccc(cc4)-c4cc(=O)c5ccc(F)cc5o4)nn3)cc2)c1

InChI Key: InChIKey=UTPGMPYBGVLNFC-UHFFFAOYSA-N

Data: 4 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 4 hits for monomerid = 50505470   

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
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50505470 (CHEMBL4552416) Show SMILES COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCn3cc(CCCOc4ccc(cc4)-c4cc(=O)c5ccc(F)cc5o4)nn3)cc2)c1 Show InChI InChI=1S/C48H40FN3O10/c1-56-48(55)34-7-4-6-31(26-34)30-60-47-45(54)40-9-2-3-10-42(40)62-46(47)33-13-18-38(19-14-33)59-25-24-57-23-21-52-29-36(50-51-52)8-5-22-58-37-16-11-32(12-17-37)43-28-41(53)39-20-15-35(49)27-44(39)61-43/h2-4,6-7,9-20,26-29H,5,8,21-25,30H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	137	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1 (unknown origin) expressed in human 2008/MRP1 assessed as reversal of doxorubicin resistance after 5 days by MTS/PMS assay				J Med Chem 62: 8578-8608 (2019) Article DOI: 10.1021/acs.jmedchem.9b00963
					More data for this Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50505470 (CHEMBL4552416) Show SMILES COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCn3cc(CCCOc4ccc(cc4)-c4cc(=O)c5ccc(F)cc5o4)nn3)cc2)c1 Show InChI InChI=1S/C48H40FN3O10/c1-56-48(55)34-7-4-6-31(26-34)30-60-47-45(54)40-9-2-3-10-42(40)62-46(47)33-13-18-38(19-14-33)59-25-24-57-23-21-52-29-36(50-51-52)8-5-22-58-37-16-11-32(12-17-37)43-28-41(53)39-20-15-35(49)27-44(39)61-43/h2-4,6-7,9-20,26-29H,5,8,21-25,30H2,1H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	9.60	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay				J Med Chem 62: 8578-8608 (2019) Article DOI: 10.1021/acs.jmedchem.9b00963
					More data for this Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50505470 (CHEMBL4552416) Show SMILES COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCn3cc(CCCOc4ccc(cc4)-c4cc(=O)c5ccc(F)cc5o4)nn3)cc2)c1 Show InChI InChI=1S/C48H40FN3O10/c1-56-48(55)34-7-4-6-31(26-34)30-60-47-45(54)40-9-2-3-10-42(40)62-46(47)33-13-18-38(19-14-33)59-25-24-57-23-21-52-29-36(50-51-52)8-5-22-58-37-16-11-32(12-17-37)43-28-41(53)39-20-15-35(49)27-44(39)61-43/h2-4,6-7,9-20,26-29H,5,8,21-25,30H2,1H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	6.5	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay				J Med Chem 62: 8578-8608 (2019) Article DOI: 10.1021/acs.jmedchem.9b00963
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50505470 (CHEMBL4552416) Show SMILES COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCn3cc(CCCOc4ccc(cc4)-c4cc(=O)c5ccc(F)cc5o4)nn3)cc2)c1 Show InChI InChI=1S/C48H40FN3O10/c1-56-48(55)34-7-4-6-31(26-34)30-60-47-45(54)40-9-2-3-10-42(40)62-46(47)33-13-18-38(19-14-33)59-25-24-57-23-21-52-29-36(50-51-52)8-5-22-58-37-16-11-32(12-17-37)43-28-41(53)39-20-15-35(49)27-44(39)61-43/h2-4,6-7,9-20,26-29H,5,8,21-25,30H2,1H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	481	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as reversal of paclitaxel resistance after 5 days by MTS/PMS assay				J Med Chem 62: 8578-8608 (2019) Article DOI: 10.1021/acs.jmedchem.9b00963
					More data for this Ligand-Target Pair