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Compile Data Set for Download or QSAR

Found 84 hits of ec50 data for polymerid = 4026   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
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n/an/an/an/a 10n/an/an/an/a



Universit£ degli Studi di Bari 'A. Moro'

Curated by ChEMBL


Assay Description
Activity at BCRP (unknown origin) expressed in MDCK cells using rhodmaine 123 as substrate incubated for 30 mins prior to substrate addition measured...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50305083
PNG
(3-((3S,6S)-6-Isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,...)
Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](CCC(=O)OC(C)(C)C)NC4=O
Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1
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n/an/an/an/a 12n/an/an/an/a



BMSSI UMR5086 CNRS/Universit£ Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inhibition of mitoxantrone efflux at 5 uM after 30 mins in presence of 0...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50009160
PNG
(CHEMBL3238330)
Show SMILES COc1cccc(OC)c1\C=C\C(=O)c1ccc(cc1)C(=O)\C=C\c1c(OC)cccc1OC
Show InChI InChI=1S/C28H26O6/c1-31-25-7-5-8-26(32-2)21(25)15-17-23(29)19-11-13-20(14-12-19)24(30)18-16-22-27(33-3)9-6-10-28(22)34-4/h5-18H,1-4H3/b17-15+,18-16+
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n/an/an/an/a 15n/an/an/an/a



BMSSI UMR5086 CNRS/Universit£ Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inhibition of mitoxantrone efflux at 5 uM after 30 mins in presence of 0...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50429667
PNG
(CHEMBL2335007)
Show SMILES COc1cc2CCN(Cc3ccc(Oc4ccc(cn4)-c4nc(cs4)-c4cccc(O)c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C32H29N3O4S/c1-37-29-15-22-12-13-35(19-25(22)16-30(29)38-2)18-21-6-9-27(10-7-21)39-31-11-8-24(17-33-31)32-34-28(20-40-32)23-4-3-5-26(36)14-23/h3-11,14-17,20,36H,12-13,18-19H2,1-2H3
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n/an/an/an/a 18n/an/an/an/a



Universit£ degli Studi di Bari 'A. Moro'

Curated by ChEMBL


Assay Description
Activity at BCRP (unknown origin) expressed in MDCK cells using rhodmaine 123 as substrate incubated for 30 mins prior to substrate addition measured...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50305083
PNG
(3-((3S,6S)-6-Isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,...)
Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](CCC(=O)OC(C)(C)C)NC4=O
Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1
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n/an/an/an/a 29n/an/an/an/a



BMSSI UMR5086 CNRS/Universit£ Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inhibition of mitoxantrone efflux after 30 mins by flow cytometry relati...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50379211
PNG
(CHEMBL2011288)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)c4c(OCc5ccc(Br)cc5)cccc4o3)c2c1
Show InChI InChI=1S/C28H23BrN2O5/c1-34-20-9-10-22-21(13-20)18(15-31-22)11-12-30-28(33)26-14-23(32)27-24(3-2-4-25(27)36-26)35-16-17-5-7-19(29)8-6-17/h2-10,13-15,31H,11-12,16H2,1H3,(H,30,33)
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n/an/an/an/a 31n/an/an/an/a



BMSSI UMR5086 CNRS/Universit£ Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inhibition of mitoxantrone efflux at 5 uM after 30 mins in presence of 0...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50379211
PNG
(CHEMBL2011288)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)c4c(OCc5ccc(Br)cc5)cccc4o3)c2c1
Show InChI InChI=1S/C28H23BrN2O5/c1-34-20-9-10-22-21(13-20)18(15-31-22)11-12-30-28(33)26-14-23(32)27-24(3-2-4-25(27)36-26)35-16-17-5-7-19(29)8-6-17/h2-10,13-15,31H,11-12,16H2,1H3,(H,30,33)
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n/an/an/an/a 94n/an/an/an/a



BMSSI UMR5086 CNRS/Universit£ Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inhibition of mitoxantrone efflux after 30 mins by flow cytometry relati...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50009160
PNG
(CHEMBL3238330)
Show SMILES COc1cccc(OC)c1\C=C\C(=O)c1ccc(cc1)C(=O)\C=C\c1c(OC)cccc1OC
Show InChI InChI=1S/C28H26O6/c1-31-25-7-5-8-26(32-2)21(25)15-17-23(29)19-11-13-20(14-12-19)24(30)18-16-22-27(33-3)9-6-10-28(22)34-4/h5-18H,1-4H3/b17-15+,18-16+
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n/an/an/an/a 126n/an/an/an/a



BMSSI UMR5086 CNRS/Universit£ Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inhibition of mitoxantrone efflux at 5 uM after 30 mins in presence of 0...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50009160
PNG
(CHEMBL3238330)
Show SMILES COc1cccc(OC)c1\C=C\C(=O)c1ccc(cc1)C(=O)\C=C\c1c(OC)cccc1OC
Show InChI InChI=1S/C28H26O6/c1-31-25-7-5-8-26(32-2)21(25)15-17-23(29)19-11-13-20(14-12-19)24(30)18-16-22-27(33-3)9-6-10-28(22)34-4/h5-18H,1-4H3/b17-15+,18-16+
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n/an/an/an/a 200n/an/an/an/a



BMSSI UMR5086 CNRS/Universit£ Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inhibition of mitoxantrone efflux after 30 mins by flow cytometry relati...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50030673
PNG
(CHEMBL3342124)
Show SMILES COCCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C29H30N2O8S/c1-15-21(29(33)39-12-11-34-2)22(17-13-19(36-4)26(38-6)20(14-17)37-5)23-24(30)27(40-28(23)31-15)25(32)16-7-9-18(35-3)10-8-16/h7-10,13-14H,11-12,30H2,1-6H3
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n/an/an/an/a 200n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM47388
PNG
(3-chloranyl-N-[2-chloranyl-5-(trifluoromethyl)phen...)
Show SMILES Cc1cc(C)n(n1)-c1ccc(Cl)c(n1)C(=O)Nc1cc(ccc1Cl)C(F)(F)F
Show InChI InChI=1S/C18H13Cl2F3N4O/c1-9-7-10(2)27(26-9)15-6-5-13(20)16(25-15)17(28)24-14-8-11(18(21,22)23)3-4-12(14)19/h3-8H,1-2H3,(H,24,28)
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n/an/an/an/a 240n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support:1R03MH081228-01A1 High-throughput multiplex screening for ABC transporter inhibitors PI: Rich...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50009158
PNG
(CHEMBL3238323)
Show SMILES COc1cc(OC)c(\C=C\C(=O)c2ccc(cc2)C(=O)\C=C\c2cc(OC)c(OC)cc2OC)cc1OC
Show InChI InChI=1S/C30H30O8/c1-33-25-17-29(37-5)27(35-3)15-21(25)11-13-23(31)19-7-9-20(10-8-19)24(32)14-12-22-16-28(36-4)30(38-6)18-26(22)34-2/h7-18H,1-6H3/b13-11+,14-12+
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n/an/an/an/a 300n/an/an/an/a



BMSSI UMR5086 CNRS/Universit£ Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inhibition of mitoxantrone efflux after 30 mins by flow cytometry relati...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM47373
PNG
(2-methoxy-N-(2-morpholinophenyl)-5-(phthalimidomet...)
Show SMILES COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1ccccc1N1CCOCC1
Show InChI InChI=1S/C27H25N3O5/c1-34-24-11-10-18(17-30-26(32)19-6-2-3-7-20(19)27(30)33)16-21(24)25(31)28-22-8-4-5-9-23(22)29-12-14-35-15-13-29/h2-11,16H,12-15,17H2,1H3,(H,28,31)
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n/an/an/an/a 340n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support:1R03MH081228-01A1 High-throughput multiplex screening for ABC transporter inhibitors PI: Rich...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50030735
PNG
(CHEMBL3342113)
Show SMILES CCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1ccc(OC)cc1
Show InChI InChI=1S/C26H24N2O5S/c1-5-33-26(30)19-14(2)28-25-21(20(19)15-6-10-17(31-3)11-7-15)22(27)24(34-25)23(29)16-8-12-18(32-4)13-9-16/h6-13H,5,27H2,1-4H3
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n/an/an/an/a 400n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50030737
PNG
(CHEMBL3342121)
Show SMILES CCCCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C30H32N2O7S/c1-7-8-13-39-30(34)22-16(2)32-29-24(23(22)18-14-20(36-4)27(38-6)21(15-18)37-5)25(31)28(40-29)26(33)17-9-11-19(35-3)12-10-17/h9-12,14-15H,7-8,13,31H2,1-6H3
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n/an/an/an/a 400n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50009159
PNG
(CHEMBL3238325)
Show SMILES COc1cc(OC)c(\C=C\C(=O)c2ccc(cc2)C(=O)\C=C\c2c(OC)cc(OC)cc2OC)c(OC)c1
Show InChI InChI=1S/C30H30O8/c1-33-21-15-27(35-3)23(28(16-21)36-4)11-13-25(31)19-7-9-20(10-8-19)26(32)14-12-24-29(37-5)17-22(34-2)18-30(24)38-6/h7-18H,1-6H3/b13-11+,14-12+
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n/an/an/an/a 400n/an/an/an/a



BMSSI UMR5086 CNRS/Universit£ Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inhibition of mitoxantrone efflux after 30 mins by flow cytometry relati...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM47389
PNG
((E)-3-[3-(4-methoxyphenyl)-1-phenyl-4-pyrazolyl]-1...)
Show SMILES COc1ccc(cc1)-c1nn(cc1\C=C\C(=O)N1CCN(CC1)c1ccccn1)-c1ccccc1
Show InChI InChI=1S/C28H27N5O2/c1-35-25-13-10-22(11-14-25)28-23(21-33(30-28)24-7-3-2-4-8-24)12-15-27(34)32-19-17-31(18-20-32)26-9-5-6-16-29-26/h2-16,21H,17-20H2,1H3/b15-12+
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n/an/an/an/a 410n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support:1R03MH081228-01A1 High-throughput multiplex screening for ABC transporter inhibitors PI: Rich...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM47386
PNG
((4-cyanophenyl)methyl 3-nitro-4-pyrrolidin-1-yl-be...)
Show SMILES [O-][N+](=O)c1cc(ccc1N1CCCC1)C(=O)OCc1ccc(cc1)C#N
Show InChI InChI=1S/C19H17N3O4/c20-12-14-3-5-15(6-4-14)13-26-19(23)16-7-8-17(18(11-16)22(24)25)21-9-1-2-10-21/h3-8,11H,1-2,9-10,13H2
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n/an/an/an/a 450n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support:1R03MH081228-01A1 High-throughput multiplex screening for ABC transporter inhibitors PI: Rich...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50429666
PNG
(CHEMBL2335006)
Show SMILES COc1cccc(c1)-c1csc(n1)-c1ccc(Oc2ccc(CN3CCc4cc(OC)c(OC)cc4C3)cc2)nc1
Show InChI InChI=1S/C33H31N3O4S/c1-37-28-6-4-5-24(15-28)29-21-41-33(35-29)25-9-12-32(34-18-25)40-27-10-7-22(8-11-27)19-36-14-13-23-16-30(38-2)31(39-3)17-26(23)20-36/h4-12,15-18,21H,13-14,19-20H2,1-3H3
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n/an/an/an/a 500n/an/an/an/a



Universit£ degli Studi di Bari 'A. Moro'

Curated by ChEMBL


Assay Description
Activity at BCRP (unknown origin) expressed in MDCK cells using rhodmaine 123 as substrate incubated for 30 mins prior to substrate addition measured...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50009167
PNG
(CHEMBL3238340)
Show SMILES COc1cc(OC)cc(c1)C(=O)\C=C\c1ccc(\C=C\C(=O)c2cc(OC)cc(OC)c2)cc1
Show InChI InChI=1S/C28H26O6/c1-31-23-13-21(14-24(17-23)32-2)27(29)11-9-19-5-7-20(8-6-19)10-12-28(30)22-15-25(33-3)18-26(16-22)34-4/h5-18H,1-4H3/b11-9+,12-10+
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n/an/an/an/a 500n/an/an/an/a



BMSSI UMR5086 CNRS/Universit£ Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inhibition of mitoxantrone efflux after 30 mins by flow cytometry relati...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50234488
PNG
(CHEMBL272036 | N-(3,4-dimethoxybenzyl)-2-(3-methox...)
Show SMILES COc1cccc(CCc2ccccc2NCc2ccc(OC)c(OC)c2)c1
Show InChI InChI=1S/C24H27NO3/c1-26-21-9-6-7-18(15-21)11-13-20-8-4-5-10-22(20)25-17-19-12-14-23(27-2)24(16-19)28-3/h4-10,12,14-16,25H,11,13,17H2,1-3H3
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n/an/an/an/a 500n/an/an/an/a



Universita degli Studi di Bari

Curated by ChEMBL


Assay Description
Inhibition of human BCRP pump mediated [3H]mitoxantrone transport in human Caco-2 cells


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50030739
PNG
(CHEMBL3342127)
Show SMILES CCCOCCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C31H34N2O8S/c1-7-12-40-13-14-41-31(35)23-17(2)33-30-25(24(23)19-15-21(37-4)28(39-6)22(16-19)38-5)26(32)29(42-30)27(34)18-8-10-20(36-3)11-9-18/h8-11,15-16H,7,12-14,32H2,1-6H3
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n/an/an/an/a 600n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50009157
PNG
(CHEMBL3238320)
Show SMILES COc1ccc(OC)c(\C=C\C(=O)c2ccc(cc2)C(=O)\C=C\c2cc(OC)ccc2OC)c1
Show InChI InChI=1S/C28H26O6/c1-31-23-11-15-27(33-3)21(17-23)9-13-25(29)19-5-7-20(8-6-19)26(30)14-10-22-18-24(32-2)12-16-28(22)34-4/h5-18H,1-4H3/b13-9+,14-10+
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n/an/an/an/a 700n/an/an/an/a



BMSSI UMR5086 CNRS/Universit£ Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inhibition of mitoxantrone efflux after 30 mins by flow cytometry relati...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50030661
PNG
(CHEMBL3342117)
Show SMILES CCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C28H28N2O7S/c1-7-37-28(32)20-14(2)30-27-22(21(20)16-12-18(34-4)25(36-6)19(13-16)35-5)23(29)26(38-27)24(31)15-8-10-17(33-3)11-9-15/h8-13H,7,29H2,1-6H3
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n/an/an/an/a 700n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50030678
PNG
(CHEMBL3344542)
Show SMILES COC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1ccc(OC)cc1
Show InChI InChI=1S/C25H22N2O5S/c1-13-18(25(29)32-4)19(14-5-9-16(30-2)10-6-14)20-21(26)23(33-24(20)27-13)22(28)15-7-11-17(31-3)12-8-15/h5-12H,26H2,1-4H3
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n/an/an/an/a 700n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM47375
PNG
(N-[(E)-[3-[[4-(4-fluorophenyl)-1-piperazinyl]methy...)
Show SMILES COc1cc(ccc1O)C(=O)N\N=C\c1ccc(OC)c(CN2CCN(CC2)c2ccc(F)cc2)c1
Show InChI InChI=1S/C27H29FN4O4/c1-35-25-10-3-19(17-29-30-27(34)20-4-9-24(33)26(16-20)36-2)15-21(25)18-31-11-13-32(14-12-31)23-7-5-22(28)6-8-23/h3-10,15-17,33H,11-14,18H2,1-2H3,(H,30,34)/b29-17+
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n/an/an/an/a 760n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support:1R03MH081228-01A1 High-throughput multiplex screening for ABC transporter inhibitors PI: Rich...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50030738
PNG
(CHEMBL3342122)
Show SMILES COCCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1ccc(OC)cc1
Show InChI InChI=1S/C27H26N2O6S/c1-15-20(27(31)35-14-13-32-2)21(16-5-9-18(33-3)10-6-16)22-23(28)25(36-26(22)29-15)24(30)17-7-11-19(34-4)12-8-17/h5-12H,13-14,28H2,1-4H3
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n/an/an/an/a 800n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50009164
PNG
(CHEMBL3238335)
Show SMILES COc1ccc(cc1OC)C(=O)\C=C\c1ccc(\C=C\C(=O)c2ccc(OC)c(OC)c2)cc1
Show InChI InChI=1S/C28H26O6/c1-31-25-15-11-21(17-27(25)33-3)23(29)13-9-19-5-7-20(8-6-19)10-14-24(30)22-12-16-26(32-2)28(18-22)34-4/h5-18H,1-4H3/b13-9+,14-10+
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n/an/an/an/a 800n/an/an/an/a



BMSSI UMR5086 CNRS/Universit£ Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inhibition of mitoxantrone efflux after 30 mins by flow cytometry relati...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50009165
PNG
(CHEMBL3238336)
Show SMILES COc1ccc(C(=O)\C=C\c2ccc(\C=C\C(=O)c3ccc(OC)cc3OC)cc2)c(OC)c1
Show InChI InChI=1S/C28H26O6/c1-31-21-11-13-23(27(17-21)33-3)25(29)15-9-19-5-7-20(8-6-19)10-16-26(30)24-14-12-22(32-2)18-28(24)34-4/h5-18H,1-4H3/b15-9+,16-10+
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n/an/an/an/a 900n/an/an/an/a



BMSSI UMR5086 CNRS/Universit£ Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inhibition of mitoxantrone efflux after 30 mins by flow cytometry relati...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50429664
PNG
(CHEMBL2335002)
Show SMILES COc1cc2CCN(Cc3ccc(Oc4ccc(cn4)-c4nc(cs4)-c4ccc(F)cc4)cc3)Cc2cc1OC
Show InChI InChI=1S/C32H28FN3O3S/c1-37-29-15-23-13-14-36(19-25(23)16-30(29)38-2)18-21-3-10-27(11-4-21)39-31-12-7-24(17-34-31)32-35-28(20-40-32)22-5-8-26(33)9-6-22/h3-12,15-17,20H,13-14,18-19H2,1-2H3
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n/an/an/an/a 1.00E+3n/an/an/an/a



Universit£ degli Studi di Bari 'A. Moro'

Curated by ChEMBL


Assay Description
Activity at BCRP (unknown origin) expressed in MDCK cells using rhodmaine 123 as substrate incubated for 30 mins prior to substrate addition measured...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM47384
PNG
((6E)-6-[4-(3,5-dimethyl-1-piperidinyl)-1H-quinazol...)
Show SMILES COc1cccc(c1O)-c1nc(N2CC(C)CC(C)C2)c2ccccc2n1
Show InChI InChI=1S/C22H25N3O2/c1-14-11-15(2)13-25(12-14)22-16-7-4-5-9-18(16)23-21(24-22)17-8-6-10-19(27-3)20(17)26/h4-10,14-15,26H,11-13H2,1-3H3
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PCBioAssay
n/an/an/an/a 1.04E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support:1R03MH081228-01A1 High-throughput multiplex screening for ABC transporter inhibitors PI: Rich...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50009168
PNG
(CHEMBL3238343)
Show SMILES COc1ccccc1C(=O)\C=C\c1ccc(\C=C\C(=O)c2ccccc2OC)cc1
Show InChI InChI=1S/C26H22O4/c1-29-25-9-5-3-7-21(25)23(27)17-15-19-11-13-20(14-12-19)16-18-24(28)22-8-4-6-10-26(22)30-2/h3-18H,1-2H3/b17-15+,18-16+
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n/an/an/an/a 1.10E+3n/an/an/an/a



BMSSI UMR5086 CNRS/Universit£ Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inhibition of mitoxantrone efflux after 30 mins by flow cytometry relati...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50009162
PNG
(CHEMBL3238333)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)\C=C\c1ccc(\C=C\C(=O)c2cc(OC)c(OC)c(OC)c2)cc1
Show InChI InChI=1S/C30H30O8/c1-33-25-15-21(16-26(34-2)29(25)37-5)23(31)13-11-19-7-9-20(10-8-19)12-14-24(32)22-17-27(35-3)30(38-6)28(18-22)36-4/h7-18H,1-6H3/b13-11+,14-12+
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n/an/an/an/a 1.10E+3n/an/an/an/a



BMSSI UMR5086 CNRS/Universit£ Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inhibition of mitoxantrone efflux after 30 mins by flow cytometry relati...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM47379
PNG
(N-[5-(dimethylamino)-2-[4-morpholinyl-[3-(trifluor...)
Show SMILES CN(C)c1ccc(c(NC(=O)c2cccs2)c1)P(=O)(Nc1cccc(c1)C(F)(F)F)N1CCOCC1
Show InChI InChI=1S/C24H26F3N4O3PS/c1-30(2)19-8-9-21(20(16-19)28-23(32)22-7-4-14-36-22)35(33,31-10-12-34-13-11-31)29-18-6-3-5-17(15-18)24(25,26)27/h3-9,14-16H,10-13H2,1-2H3,(H,28,32)(H,29,33)
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n/an/an/an/a 1.21E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support:1R03MH081228-01A1 High-throughput multiplex screening for ABC transporter inhibitors PI: Rich...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50009166
PNG
(CHEMBL3238338)
Show SMILES COc1ccc(OC)c(c1)C(=O)\C=C\c1ccc(\C=C\C(=O)c2cc(OC)ccc2OC)cc1
Show InChI InChI=1S/C28H26O6/c1-31-21-11-15-27(33-3)23(17-21)25(29)13-9-19-5-7-20(8-6-19)10-14-26(30)24-18-22(32-2)12-16-28(24)34-4/h5-18H,1-4H3/b13-9+,14-10+
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n/an/an/an/a 1.30E+3n/an/an/an/a



BMSSI UMR5086 CNRS/Universit£ Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inhibition of mitoxantrone efflux after 30 mins by flow cytometry relati...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50030736
PNG
(CHEMBL3342119)
Show SMILES CCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1ccc(OCC)cc1
Show InChI InChI=1S/C27H26N2O5S/c1-5-33-19-13-7-16(8-14-19)21-20(27(31)34-6-2)15(3)29-26-22(21)23(28)25(35-26)24(30)17-9-11-18(32-4)12-10-17/h7-14H,5-6,28H2,1-4H3
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n/an/an/an/a 1.30E+3n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50030672
PNG
(CHEMBL3342123)
Show SMILES COCCOC(=O)c1c(C)nc2sc(C(=O)c3ccccc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C28H28N2O7S/c1-15-20(28(32)37-12-11-33-2)21(17-13-18(34-3)25(36-5)19(14-17)35-4)22-23(29)26(38-27(22)30-15)24(31)16-9-7-6-8-10-16/h6-10,13-14H,11-12,29H2,1-5H3
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n/an/an/an/a 1.30E+3n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM47382
PNG
(3,4,5-trimethoxy-N-[4-(propan-2-ylsulfamoyl)phenyl...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)Nc1ccc(cc1)S(=O)(=O)NC(C)C
Show InChI InChI=1S/C19H24N2O6S/c1-12(2)21-28(23,24)15-8-6-14(7-9-15)20-19(22)13-10-16(25-3)18(27-5)17(11-13)26-4/h6-12,21H,1-5H3,(H,20,22)
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n/an/an/an/a 1.32E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support:1R03MH081228-01A1 High-throughput multiplex screening for ABC transporter inhibitors PI: Rich...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50009161
PNG
(CHEMBL3238331)
Show SMILES COc1ccc(\C=C\C(=O)c2ccc(cc2)C(=O)\C=C\c2ccc(OC)c(OC)c2OC)c(OC)c1OC
Show InChI InChI=1S/C30H30O8/c1-33-25-17-13-21(27(35-3)29(25)37-5)11-15-23(31)19-7-9-20(10-8-19)24(32)16-12-22-14-18-26(34-2)30(38-6)28(22)36-4/h7-18H,1-6H3/b15-11+,16-12+
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n/an/an/an/a 1.40E+3n/an/an/an/a



BMSSI UMR5086 CNRS/Universit£ Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inhibition of mitoxantrone efflux after 30 mins by flow cytometry relati...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50030659
PNG
(CHEMBL3342116)
Show SMILES CCOC(=O)c1c(C)nc2sc(C(=O)c3ccccc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C27H26N2O6S/c1-6-35-27(31)19-14(2)29-26-21(22(28)25(36-26)23(30)15-10-8-7-9-11-15)20(19)16-12-17(32-3)24(34-5)18(13-16)33-4/h7-13H,6,28H2,1-5H3
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n/an/an/an/a 1.50E+3n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50234476
PNG
(CHEMBL272423 | N-(2,3-dimethoxybenzyl)-2-(3-methox...)
Show SMILES COc1cccc(CCc2ccccc2NCc2cccc(OC)c2OC)c1
Show InChI InChI=1S/C24H27NO3/c1-26-21-11-6-8-18(16-21)14-15-19-9-4-5-12-22(19)25-17-20-10-7-13-23(27-2)24(20)28-3/h4-13,16,25H,14-15,17H2,1-3H3
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n/an/an/an/a 1.50E+3n/an/an/an/a



Universita degli Studi di Bari

Curated by ChEMBL


Assay Description
Inhibition of human BCRP pump mediated [3H]mitoxantrone transport in human Caco-2 cells


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM33771
PNG
((6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(benzene...)
Show SMILES CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)OCc1cc(cc2COCOc12)[N+]([O-])=O
Show InChI InChI=1S/C20H22N2O8S/c1-13(2)18(21-31(26,27)17-6-4-3-5-7-17)20(23)29-11-15-9-16(22(24)25)8-14-10-28-12-30-19(14)15/h3-9,13,18,21H,10-12H2,1-2H3
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n/an/an/an/a 1.57E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support:1R03MH081228-01A1 High-throughput multiplex screening for ABC transporter inhibitors PI: Rich...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM47390
PNG
(3-keto-2-(2-methoxyethyl)-N-p-phenetyl-isoindoline...)
Show SMILES CCOc1ccc(NC(=O)c2cccc3CN(CCOC)C(=O)c23)cc1
Show InChI InChI=1S/C20H22N2O4/c1-3-26-16-9-7-15(8-10-16)21-19(23)17-6-4-5-14-13-22(11-12-25-2)20(24)18(14)17/h4-10H,3,11-13H2,1-2H3,(H,21,23)
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n/an/an/an/a 1.60E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support:1R03MH081228-01A1 High-throughput multiplex screening for ABC transporter inhibitors PI: Rich...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50009169
PNG
(CHEMBL3238346)
Show SMILES COc1cc(OC)c(C(=O)\C=C\c2ccc(\C=C\C(=O)c3c(OC)cc(OC)cc3OC)cc2)c(OC)c1
Show InChI InChI=1S/C30H30O8/c1-33-21-15-25(35-3)29(26(16-21)36-4)23(31)13-11-19-7-9-20(10-8-19)12-14-24(32)30-27(37-5)17-22(34-2)18-28(30)38-6/h7-18H,1-6H3/b13-11+,14-12+
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n/an/an/an/a 1.80E+3n/an/an/an/a



BMSSI UMR5086 CNRS/Universit£ Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inhibition of mitoxantrone efflux after 30 mins by flow cytometry relati...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM47381
PNG
(2-[[1-oxo-2-(2-pyrimidinylthio)ethyl]amino]-6-(phe...)
Show SMILES CCOC(=O)c1c(NC(=O)CSc2ncccn2)sc2CN(Cc3ccccc3)CCc12
Show InChI InChI=1S/C23H24N4O3S2/c1-2-30-22(29)20-17-9-12-27(13-16-7-4-3-5-8-16)14-18(17)32-21(20)26-19(28)15-31-23-24-10-6-11-25-23/h3-8,10-11H,2,9,12-15H2,1H3,(H,26,28)
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n/an/an/an/a 1.88E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support:1R03MH081228-01A1 High-throughput multiplex screening for ABC transporter inhibitors PI: Rich...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50009156
PNG
(CHEMBL1504035)
Show SMILES COc1ccc(\C=C\C(=O)c2ccc(cc2)C(=O)\C=C\c2ccc(OC)c(OC)c2)cc1OC
Show InChI InChI=1S/C28H26O6/c1-31-25-15-7-19(17-27(25)33-3)5-13-23(29)21-9-11-22(12-10-21)24(30)14-6-20-8-16-26(32-2)28(18-20)34-4/h5-18H,1-4H3/b13-5+,14-6+
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n/an/an/an/a 2.10E+3n/an/an/an/a



BMSSI UMR5086 CNRS/Universit£ Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inhibition of mitoxantrone efflux after 30 mins by flow cytometry relati...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM47383
PNG
(N-[2-[diethylamino-[3-(trifluoromethyl)anilino]pho...)
Show SMILES CCN(CC)P(=O)(Nc1cccc(c1)C(F)(F)F)c1ccc(cc1NC(=O)c1ccco1)N(C)C
Show InChI InChI=1S/C24H28F3N4O3P/c1-5-31(6-2)35(33,29-18-10-7-9-17(15-18)24(25,26)27)22-13-12-19(30(3)4)16-20(22)28-23(32)21-11-8-14-34-21/h7-16H,5-6H2,1-4H3,(H,28,32)(H,29,33)
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n/an/an/an/a 2.29E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support:1R03MH081228-01A1 High-throughput multiplex screening for ABC transporter inhibitors PI: Rich...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50009163
PNG
(CHEMBL3238334)
Show SMILES COc1cccc(c1)C(=O)\C=C\c1ccc(\C=C\C(=O)c2cccc(OC)c2)cc1
Show InChI InChI=1S/C26H22O4/c1-29-23-7-3-5-21(17-23)25(27)15-13-19-9-11-20(12-10-19)14-16-26(28)22-6-4-8-24(18-22)30-2/h3-18H,1-2H3/b15-13+,16-14+
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n/an/an/an/a 2.30E+3n/an/an/an/a



BMSSI UMR5086 CNRS/Universit£ Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inhibition of mitoxantrone efflux after 30 mins by flow cytometry relati...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50030675
PNG
(CHEMBL3342125)
Show SMILES COCCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3OC)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C30H32N2O9S/c1-15-22(30(34)41-11-10-35-2)23(16-12-20(38-5)27(40-7)21(13-16)39-6)24-25(31)28(42-29(24)32-15)26(33)18-9-8-17(36-3)14-19(18)37-4/h8-9,12-14H,10-11,31H2,1-7H3
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n/an/an/an/a 2.50E+3n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins...


Citation and Details
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50030671
PNG
(CHEMBL3342118)
Show SMILES CCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3OC)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C29H30N2O8S/c1-8-39-29(33)21-14(2)31-28-23(22(21)15-11-19(36-5)26(38-7)20(12-15)37-6)24(30)27(40-28)25(32)17-10-9-16(34-3)13-18(17)35-4/h9-13H,8,30H2,1-7H3
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n/an/an/an/a 2.60E+3n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins...


Citation and Details
More data for this
Ligand-Target Pair
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