BDBM50505457 CHEMBL4592756

SMILES: COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCOCCn3cc(nn3)-c3ccc(cc3)-c3cn(CCOCCOCCOc4ccc(cc4)-c4oc5ccccc5c(=O)c4OCc4cccc(c4)C(=O)OC)nn3)cc2)c1

InChI Key: InChIKey=RIOHEKHDEXVZMU-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 = 50505457   

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))	BDBM50505457 (CHEMBL4592756) Show SMILES COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCOCCn3cc(nn3)-c3ccc(cc3)-c3cn(CCOCCOCCOc4ccc(cc4)-c4oc5ccccc5c(=O)c4OCc4cccc(c4)C(=O)OC)nn3)cc2)c1 Show InChI InChI=1S/C70H64N6O16/c1-81-69(79)53-11-7-9-47(41-53)45-89-67-63(77)57-13-3-5-15-61(57)91-65(67)51-21-25-55(26-22-51)87-39-37-85-35-33-83-31-29-75-43-59(71-73-75)49-17-19-50(20-18-49)60-44-76(74-72-60)30-32-84-34-36-86-38-40-88-56-27-23-52(24-28-56)66-68(64(78)58-14-4-6-16-62(58)92-66)90-46-48-10-8-12-54(42-48)70(80)82-2/h3-28,41-44H,29-40,45-46H2,1-2H3	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	2.40	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
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50505457 (CHEMBL4592756) Show SMILES COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCOCCn3cc(nn3)-c3ccc(cc3)-c3cn(CCOCCOCCOc4ccc(cc4)-c4oc5ccccc5c(=O)c4OCc4cccc(c4)C(=O)OC)nn3)cc2)c1 Show InChI InChI=1S/C70H64N6O16/c1-81-69(79)53-11-7-9-47(41-53)45-89-67-63(77)57-13-3-5-15-61(57)91-65(67)51-21-25-55(26-22-51)87-39-37-85-35-33-83-31-29-75-43-59(71-73-75)49-17-19-50(20-18-49)60-44-76(74-72-60)30-32-84-34-36-86-38-40-88-56-27-23-52(24-28-56)66-68(64(78)58-14-4-6-16-62(58)92-66)90-46-48-10-8-12-54(42-48)70(80)82-2/h3-28,41-44H,29-40,45-46H2,1-2H3	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	>1.00E+3	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
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50505457 (CHEMBL4592756) Show SMILES COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCOCCn3cc(nn3)-c3ccc(cc3)-c3cn(CCOCCOCCOc4ccc(cc4)-c4oc5ccccc5c(=O)c4OCc4cccc(c4)C(=O)OC)nn3)cc2)c1 Show InChI InChI=1S/C70H64N6O16/c1-81-69(79)53-11-7-9-47(41-53)45-89-67-63(77)57-13-3-5-15-61(57)91-65(67)51-21-25-55(26-22-51)87-39-37-85-35-33-83-31-29-75-43-59(71-73-75)49-17-19-50(20-18-49)60-44-76(74-72-60)30-32-84-34-36-86-38-40-88-56-27-23-52(24-28-56)66-68(64(78)58-14-4-6-16-62(58)92-66)90-46-48-10-8-12-54(42-48)70(80)82-2/h3-28,41-44H,29-40,45-46H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+3	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))	BDBM50505457 (CHEMBL4592756) Show SMILES COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCOCCn3cc(nn3)-c3ccc(cc3)-c3cn(CCOCCOCCOc4ccc(cc4)-c4oc5ccccc5c(=O)c4OCc4cccc(c4)C(=O)OC)nn3)cc2)c1 Show InChI InChI=1S/C70H64N6O16/c1-81-69(79)53-11-7-9-47(41-53)45-89-67-63(77)57-13-3-5-15-61(57)91-65(67)51-21-25-55(26-22-51)87-39-37-85-35-33-83-31-29-75-43-59(71-73-75)49-17-19-50(20-18-49)60-44-76(74-72-60)30-32-84-34-36-86-38-40-88-56-27-23-52(24-28-56)66-68(64(78)58-14-4-6-16-62(58)92-66)90-46-48-10-8-12-54(42-48)70(80)82-2/h3-28,41-44H,29-40,45-46H2,1-2H3	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	14	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