BDBM50505463 CHEMBL4591134

SMILES: COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCOCCn3cc(CCCOc4ccc(cc4)-c4cc(=O)c5ccc(F)cc5o4)nn3)cc2)c1

InChI Key: InChIKey=ZRQVRUCQNNKBGB-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 = 50505463   

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
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50505463 (CHEMBL4591134) Show SMILES COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCOCCn3cc(CCCOc4ccc(cc4)-c4cc(=O)c5ccc(F)cc5o4)nn3)cc2)c1 Show InChI InChI=1S/C50H44FN3O11/c1-58-50(57)36-7-4-6-33(28-36)32-63-49-47(56)42-9-2-3-10-44(42)65-48(49)35-13-18-40(19-14-35)62-27-26-60-25-24-59-23-21-54-31-38(52-53-54)8-5-22-61-39-16-11-34(12-17-39)45-30-43(55)41-20-15-37(51)29-46(41)64-45/h2-4,6-7,9-20,28-31H,5,8,21-27,32H2,1H3	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	2	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
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50505463 (CHEMBL4591134) Show SMILES COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCOCCn3cc(CCCOc4ccc(cc4)-c4cc(=O)c5ccc(F)cc5o4)nn3)cc2)c1 Show InChI InChI=1S/C50H44FN3O11/c1-58-50(57)36-7-4-6-33(28-36)32-63-49-47(56)42-9-2-3-10-44(42)65-48(49)35-13-18-40(19-14-35)62-27-26-60-25-24-59-23-21-54-31-38(52-53-54)8-5-22-61-39-16-11-34(12-17-39)45-30-43(55)41-20-15-37(51)29-46(41)64-45/h2-4,6-7,9-20,28-31H,5,8,21-27,32H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	139	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
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50505463 (CHEMBL4591134) Show SMILES COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCOCCn3cc(CCCOc4ccc(cc4)-c4cc(=O)c5ccc(F)cc5o4)nn3)cc2)c1 Show InChI InChI=1S/C50H44FN3O11/c1-58-50(57)36-7-4-6-33(28-36)32-63-49-47(56)42-9-2-3-10-44(42)65-48(49)35-13-18-40(19-14-35)62-27-26-60-25-24-59-23-21-54-31-38(52-53-54)8-5-22-61-39-16-11-34(12-17-39)45-30-43(55)41-20-15-37(51)29-46(41)64-45/h2-4,6-7,9-20,28-31H,5,8,21-27,32H2,1H3	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	246	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
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50505463 (CHEMBL4591134) Show SMILES COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCOCCn3cc(CCCOc4ccc(cc4)-c4cc(=O)c5ccc(F)cc5o4)nn3)cc2)c1 Show InChI InChI=1S/C50H44FN3O11/c1-58-50(57)36-7-4-6-33(28-36)32-63-49-47(56)42-9-2-3-10-44(42)65-48(49)35-13-18-40(19-14-35)62-27-26-60-25-24-59-23-21-54-31-38(52-53-54)8-5-22-61-39-16-11-34(12-17-39)45-30-43(55)41-20-15-37(51)29-46(41)64-45/h2-4,6-7,9-20,28-31H,5,8,21-27,32H2,1H3	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	2.30	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