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PubMed code 11844674

Compile data set for download or QSAR
Found 59 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
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-dependent translocase ABCB1


(Mus musculus)
BDBM50109783
PNG
(3-[2-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-y...)
Show SMILES COc1cc2CCN(CCn3c(nc4c(OC)cccc4c3=O)-c3ccc(cc3)N(C)C)Cc2cc1OC
Show InChI InChI=1S/C30H34N4O4/c1-32(2)23-11-9-20(10-12-23)29-31-28-24(7-6-8-25(28)36-3)30(35)34(29)16-15-33-14-13-21-17-26(37-4)27(38-5)18-22(21)19-33/h6-12,17-18H,13-16,19H2,1-5H3
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Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glyco-protein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Mus musculus)
BDBM50109790
PNG
(5-Chloro-3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoqui...)
Show SMILES COc1cc2CCN(CCn3c(nc4cccc(Cl)c4c3=O)-c3ccc(cc3)N(C)C)Cc2cc1OC
Show InChI InChI=1S/C29H31ClN4O3/c1-32(2)22-10-8-19(9-11-22)28-31-24-7-5-6-23(30)27(24)29(35)34(28)15-14-33-13-12-20-16-25(36-3)26(37-4)17-21(20)18-33/h5-11,16-17H,12-15,18H2,1-4H3
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Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glyco-protein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Mus musculus)
BDBM50109789
PNG
(2-(4-Dimethylamino-phenyl)-3-[2-(4-pyrimidin-2-yl-...)
Show SMILES CN(C)c1ccc(cc1)-c1nc2ccccc2c(=O)n1CCN1CCN(CC1)c1ncccn1
Show InChI InChI=1S/C26H29N7O/c1-30(2)21-10-8-20(9-11-21)24-29-23-7-4-3-6-22(23)25(34)33(24)19-16-31-14-17-32(18-15-31)26-27-12-5-13-28-26/h3-13H,14-19H2,1-2H3
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Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glyco-protein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50109793
PNG
(3-[2-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-y...)
Show SMILES COc1cc2CCN(CCn3c(nc4ccc(cc4c3=O)[N+]([O-])=O)-c3ccc(cc3)N(C)C)Cc2cc1OC
Show InChI InChI=1S/C29H31N5O5/c1-31(2)22-7-5-19(6-8-22)28-30-25-10-9-23(34(36)37)17-24(25)29(35)33(28)14-13-32-12-11-20-15-26(38-3)27(39-4)16-21(20)18-32/h5-10,15-17H,11-14,18H2,1-4H3
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Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50109800
PNG
(3-[2-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-y...)
Show SMILES COc1cc2CCN(CCn3c(nc4ccccc4c3=O)-c3ccc(cc3)C(C)C)Cc2cc1OC
Show InChI InChI=1S/C30H33N3O3/c1-20(2)21-9-11-22(12-10-21)29-31-26-8-6-5-7-25(26)30(34)33(29)16-15-32-14-13-23-17-27(35-3)28(36-4)18-24(23)19-32/h5-12,17-18,20H,13-16,19H2,1-4H3
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Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Mus musculus)
BDBM50109793
PNG
(3-[2-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-y...)
Show SMILES COc1cc2CCN(CCn3c(nc4ccc(cc4c3=O)[N+]([O-])=O)-c3ccc(cc3)N(C)C)Cc2cc1OC
Show InChI InChI=1S/C29H31N5O5/c1-31(2)22-7-5-19(6-8-22)28-30-25-10-9-23(34(36)37)17-24(25)29(35)33(28)14-13-32-12-11-20-15-26(38-3)27(39-4)16-21(20)18-32/h5-10,15-17H,11-14,18H2,1-4H3
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Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glyco-protein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Mus musculus)
BDBM50109788
PNG
(3-[2-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-y...)
Show SMILES COc1cc2CCN(CCn3c(nc4c(C)cccc4c3=O)-c3ccc(cc3)N(C)C)Cc2cc1OC
Show InChI InChI=1S/C30H34N4O3/c1-20-7-6-8-25-28(20)31-29(21-9-11-24(12-10-21)32(2)3)34(30(25)35)16-15-33-14-13-22-17-26(36-4)27(37-5)18-23(22)19-33/h6-12,17-18H,13-16,19H2,1-5H3
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Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glyco-protein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Mus musculus)
BDBM50109786
PNG
(3-[2-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-y...)
Show SMILES CCCc1cccc(c1)-c1nc2ccccc2c(=O)n1CCN1CCc2cc(OC)c(OC)cc2C1
Show InChI InChI=1S/C30H33N3O3/c1-4-8-21-9-7-10-23(17-21)29-31-26-12-6-5-11-25(26)30(34)33(29)16-15-32-14-13-22-18-27(35-2)28(36-3)19-24(22)20-32/h5-7,9-12,17-19H,4,8,13-16,20H2,1-3H3
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Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glyco-protein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Mus musculus)
BDBM50109809
PNG
(3-[2-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-y...)
Show SMILES COc1cc2CCN(CCn3c(nc4ccccc4c3=O)-c3ccc4ccccc4c3)Cc2cc1OC
Show InChI InChI=1S/C31H29N3O3/c1-36-28-18-23-13-14-33(20-25(23)19-29(28)37-2)15-16-34-30(32-27-10-6-5-9-26(27)31(34)35)24-12-11-21-7-3-4-8-22(21)17-24/h3-12,17-19H,13-16,20H2,1-2H3
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Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glyco-protein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50109809
PNG
(3-[2-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-y...)
Show SMILES COc1cc2CCN(CCn3c(nc4ccccc4c3=O)-c3ccc4ccccc4c3)Cc2cc1OC
Show InChI InChI=1S/C31H29N3O3/c1-36-28-18-23-13-14-33(20-25(23)19-29(28)37-2)15-16-34-30(32-27-10-6-5-9-26(27)31(34)35)24-12-11-21-7-3-4-8-22(21)17-24/h3-12,17-19H,13-16,20H2,1-2H3
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n/an/a 900n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50109787
PNG
(2-Biphenyl-4-yl-3-[2-(6,7-dimethoxy-3,4-dihydro-1H...)
Show SMILES COc1cc2CCN(CCn3c(nc4ccccc4c3=O)-c3ccc(cc3)-c3ccccc3)Cc2cc1OC
Show InChI InChI=1S/C33H31N3O3/c1-38-30-20-26-16-17-35(22-27(26)21-31(30)39-2)18-19-36-32(34-29-11-7-6-10-28(29)33(36)37)25-14-12-24(13-15-25)23-8-4-3-5-9-23/h3-15,20-21H,16-19,22H2,1-2H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50109786
PNG
(3-[2-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-y...)
Show SMILES CCCc1cccc(c1)-c1nc2ccccc2c(=O)n1CCN1CCc2cc(OC)c(OC)cc2C1
Show InChI InChI=1S/C30H33N3O3/c1-4-8-21-9-7-10-23(17-21)29-31-26-12-6-5-11-25(26)30(34)33(29)16-15-32-14-13-22-18-27(35-2)28(36-3)19-24(22)20-32/h5-7,9-12,17-19H,4,8,13-16,20H2,1-3H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Mus musculus)
BDBM50109800
PNG
(3-[2-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-y...)
Show SMILES COc1cc2CCN(CCn3c(nc4ccccc4c3=O)-c3ccc(cc3)C(C)C)Cc2cc1OC
Show InChI InChI=1S/C30H33N3O3/c1-20(2)21-9-11-22(12-10-21)29-31-26-8-6-5-7-25(26)30(34)33(29)16-15-32-14-13-23-17-27(35-3)28(36-4)18-24(23)19-32/h5-12,17-18,20H,13-16,19H2,1-4H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glyco-protein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Mus musculus)
BDBM50109787
PNG
(2-Biphenyl-4-yl-3-[2-(6,7-dimethoxy-3,4-dihydro-1H...)
Show SMILES COc1cc2CCN(CCn3c(nc4ccccc4c3=O)-c3ccc(cc3)-c3ccccc3)Cc2cc1OC
Show InChI InChI=1S/C33H31N3O3/c1-38-30-20-26-16-17-35(22-27(26)21-31(30)39-2)18-19-36-32(34-29-11-7-6-10-28(29)33(36)37)25-14-12-24(13-15-25)23-8-4-3-5-9-23/h3-15,20-21H,16-19,22H2,1-2H3
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n/an/a 1.03E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glyco-protein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50109796
PNG
(3-[2-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-y...)
Show SMILES COc1cc2CCN(CCn3c(nc4ccccc4c3=O)-c3ccc(cc3)N(C)C)Cc2cc1OC
Show InChI InChI=1S/C29H32N4O3/c1-31(2)23-11-9-20(10-12-23)28-30-25-8-6-5-7-24(25)29(34)33(28)16-15-32-14-13-21-17-26(35-3)27(36-4)18-22(21)19-32/h5-12,17-18H,13-16,19H2,1-4H3
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n/an/a 1.05E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Mus musculus)
BDBM50109797
PNG
(8-Chloro-3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoqui...)
Show SMILES COc1cc2CCN(CCn3c(nc4c(Cl)cccc4c3=O)-c3ccc(cc3)N(C)C)Cc2cc1OC
Show InChI InChI=1S/C29H31ClN4O3/c1-32(2)22-10-8-19(9-11-22)28-31-27-23(6-5-7-24(27)30)29(35)34(28)15-14-33-13-12-20-16-25(36-3)26(37-4)17-21(20)18-33/h5-11,16-17H,12-15,18H2,1-4H3
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n/an/a 1.06E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glyco-protein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Mus musculus)
BDBM50109796
PNG
(3-[2-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-y...)
Show SMILES COc1cc2CCN(CCn3c(nc4ccccc4c3=O)-c3ccc(cc3)N(C)C)Cc2cc1OC
Show InChI InChI=1S/C29H32N4O3/c1-31(2)23-11-9-20(10-12-23)28-30-25-8-6-5-7-24(25)29(34)33(28)16-15-32-14-13-21-17-26(35-3)27(36-4)18-22(21)19-32/h5-12,17-18H,13-16,19H2,1-4H3
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n/an/a 1.07E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glyco-protein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Mus musculus)
BDBM50109806
PNG
(3-[2-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-y...)
Show SMILES COc1cc2CCN(CCn3c(nc4cc(ccc4c3=O)[N+]([O-])=O)-c3ccc(cc3)N(C)C)Cc2cc1OC
Show InChI InChI=1S/C29H31N5O5/c1-31(2)22-7-5-19(6-8-22)28-30-25-17-23(34(36)37)9-10-24(25)29(35)33(28)14-13-32-12-11-20-15-26(38-3)27(39-4)16-21(20)18-32/h5-10,15-17H,11-14,18H2,1-4H3
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n/an/a 1.10E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glyco-protein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Mus musculus)
BDBM50109810
PNG
(2-(4-Diethylamino-phenyl)-3-[2-(6,7-dimethoxy-3,4-...)
Show SMILES CCN(CC)c1ccc(cc1)-c1nc2ccccc2c(=O)n1CCN1CCc2cc(OC)c(OC)cc2C1
Show InChI InChI=1S/C31H36N4O3/c1-5-34(6-2)25-13-11-22(12-14-25)30-32-27-10-8-7-9-26(27)31(36)35(30)18-17-33-16-15-23-19-28(37-3)29(38-4)20-24(23)21-33/h7-14,19-20H,5-6,15-18,21H2,1-4H3
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n/an/a 1.30E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glyco-protein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50109805
PNG
(7-Chloro-3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoqui...)
Show SMILES COc1cc2CCN(CCn3c(nc4cc(Cl)ccc4c3=O)-c3ccc(cc3)N(C)C)Cc2cc1OC
Show InChI InChI=1S/C29H31ClN4O3/c1-32(2)23-8-5-19(6-9-23)28-31-25-17-22(30)7-10-24(25)29(35)34(28)14-13-33-12-11-20-15-26(36-3)27(37-4)16-21(20)18-33/h5-10,15-17H,11-14,18H2,1-4H3
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n/an/a 1.33E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Mus musculus)
BDBM50109805
PNG
(7-Chloro-3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoqui...)
Show SMILES COc1cc2CCN(CCn3c(nc4cc(Cl)ccc4c3=O)-c3ccc(cc3)N(C)C)Cc2cc1OC
Show InChI InChI=1S/C29H31ClN4O3/c1-32(2)23-8-5-19(6-9-23)28-31-25-17-22(30)7-10-24(25)29(35)34(28)14-13-33-12-11-20-15-26(36-3)27(37-4)16-21(20)18-33/h5-10,15-17H,11-14,18H2,1-4H3
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n/an/a 1.35E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glyco-protein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50109802
PNG
(2-Benzo[1,3]dioxol-5-yl-3-[2-(6,7-dimethoxy-3,4-di...)
Show SMILES COc1cc2CCN(CCn3c(nc4ccccc4c3=O)-c3ccc4OCOc4c3)Cc2cc1OC
Show InChI InChI=1S/C28H27N3O5/c1-33-24-13-18-9-10-30(16-20(18)15-25(24)34-2)11-12-31-27(19-7-8-23-26(14-19)36-17-35-23)29-22-6-4-3-5-21(22)28(31)32/h3-8,13-15H,9-12,16-17H2,1-2H3
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n/an/a 1.50E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50109782
PNG
(6-Chloro-3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoqui...)
Show SMILES COc1cc2CCN(CCn3c(nc4ccc(Cl)cc4c3=O)-c3ccc(cc3)N(C)C)Cc2cc1OC
Show InChI InChI=1S/C29H31ClN4O3/c1-32(2)23-8-5-19(6-9-23)28-31-25-10-7-22(30)17-24(25)29(35)34(28)14-13-33-12-11-20-15-26(36-3)27(37-4)16-21(20)18-33/h5-10,15-17H,11-14,18H2,1-4H3
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n/an/a 1.56E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Mus musculus)
BDBM50109785
PNG
(3-[2-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-y...)
Show SMILES COc1cc2CCN(CCn3c(nc4ccccc4c3=O)-c3cccc(c3)N(C)C)Cc2cc1OC
Show InChI InChI=1S/C29H32N4O3/c1-31(2)23-9-7-8-21(16-23)28-30-25-11-6-5-10-24(25)29(34)33(28)15-14-32-13-12-20-17-26(35-3)27(36-4)18-22(20)19-32/h5-11,16-18H,12-15,19H2,1-4H3
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n/an/a 1.60E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glyco-protein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Mus musculus)
BDBM50109782
PNG
(6-Chloro-3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoqui...)
Show SMILES COc1cc2CCN(CCn3c(nc4ccc(Cl)cc4c3=O)-c3ccc(cc3)N(C)C)Cc2cc1OC
Show InChI InChI=1S/C29H31ClN4O3/c1-32(2)23-8-5-19(6-9-23)28-31-25-10-7-22(30)17-24(25)29(35)34(28)14-13-33-12-11-20-15-26(36-3)27(37-4)16-21(20)18-33/h5-10,15-17H,11-14,18H2,1-4H3
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n/an/a 1.70E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glyco-protein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Mus musculus)
BDBM50109794
PNG
(3-(2-{[2-(3,4-Dimethoxy-phenyl)-ethyl]-methyl-amin...)
Show SMILES COc1ccc(CCN(C)CCn2c(nc3ccccc3c2=O)-c2ccc(cc2)N(C)C)cc1OC
Show InChI InChI=1S/C29H34N4O3/c1-31(2)23-13-11-22(12-14-23)28-30-25-9-7-6-8-24(25)29(34)33(28)19-18-32(3)17-16-21-10-15-26(35-4)27(20-21)36-5/h6-15,20H,16-19H2,1-5H3
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n/an/a 1.90E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glyco-protein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Mus musculus)
BDBM50109798
PNG
(6-Amino-3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquin...)
Show SMILES COc1cc2CCN(CCn3c(nc4ccc(N)cc4c3=O)-c3ccc(cc3)N(C)C)Cc2cc1OC
Show InChI InChI=1S/C29H33N5O3/c1-32(2)23-8-5-19(6-9-23)28-31-25-10-7-22(30)17-24(25)29(35)34(28)14-13-33-12-11-20-15-26(36-3)27(37-4)16-21(20)18-33/h5-10,15-17H,11-14,18,30H2,1-4H3
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n/an/a 2.00E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glyco-protein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50109806
PNG
(3-[2-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-y...)
Show SMILES COc1cc2CCN(CCn3c(nc4cc(ccc4c3=O)[N+]([O-])=O)-c3ccc(cc3)N(C)C)Cc2cc1OC
Show InChI InChI=1S/C29H31N5O5/c1-31(2)22-7-5-19(6-8-22)28-30-25-17-23(34(36)37)9-10-24(25)29(35)33(28)14-13-32-12-11-20-15-26(38-3)27(39-4)16-21(20)18-32/h5-10,15-17H,11-14,18H2,1-4H3
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n/an/a 2.02E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Mus musculus)
BDBM50109804
PNG
(3-[2-(4-Benzyl-piperazin-1-yl)-ethyl]-2-(4-dimethy...)
Show SMILES CN(C)c1ccc(cc1)-c1nc2ccccc2c(=O)n1CCN1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C29H33N5O/c1-31(2)25-14-12-24(13-15-25)28-30-27-11-7-6-10-26(27)29(35)34(28)21-20-32-16-18-33(19-17-32)22-23-8-4-3-5-9-23/h3-15H,16-22H2,1-2H3
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n/an/a 2.10E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glyco-protein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50109795
PNG
(3-[2-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-y...)
Show SMILES COc1cc2CCN(CCn3c(nc4ccccc4c3=O)-c3ccccc3)Cc2cc1OC
Show InChI InChI=1S/C27H27N3O3/c1-32-24-16-20-12-13-29(18-21(20)17-25(24)33-2)14-15-30-26(19-8-4-3-5-9-19)28-23-11-7-6-10-22(23)27(30)31/h3-11,16-17H,12-15,18H2,1-2H3
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n/an/a 2.80E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50109797
PNG
(8-Chloro-3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoqui...)
Show SMILES COc1cc2CCN(CCn3c(nc4c(Cl)cccc4c3=O)-c3ccc(cc3)N(C)C)Cc2cc1OC
Show InChI InChI=1S/C29H31ClN4O3/c1-32(2)22-10-8-19(9-11-22)28-31-27-23(6-5-7-24(27)30)29(35)34(28)15-14-33-13-12-20-16-25(36-3)26(37-4)17-21(20)18-33/h5-11,16-17H,12-15,18H2,1-4H3
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n/an/a 2.91E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50109808
PNG
(3-[2-(3,4-Dihydro-1H-isoquinolin-2-yl)-ethyl]-2-(4...)
Show SMILES CN(C)c1ccc(cc1)-c1nc2ccccc2c(=O)n1CCN1CCc2ccccc2C1
Show InChI InChI=1S/C27H28N4O/c1-29(2)23-13-11-21(12-14-23)26-28-25-10-6-5-9-24(25)27(32)31(26)18-17-30-16-15-20-7-3-4-8-22(20)19-30/h3-14H,15-19H2,1-2H3
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n/an/a 3.20E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50109807
PNG
(2-(4-Dimethylamino-phenyl)-3-(2-pyridin-4-yl-ethyl...)
Show SMILES CN(C)c1ccc(cc1)-c1nc2ccccc2c(=O)n1CCc1ccncc1
Show InChI InChI=1S/C23H22N4O/c1-26(2)19-9-7-18(8-10-19)22-25-21-6-4-3-5-20(21)23(28)27(22)16-13-17-11-14-24-15-12-17/h3-12,14-15H,13,16H2,1-2H3
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n/an/a 3.33E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Mus musculus)
BDBM50109802
PNG
(2-Benzo[1,3]dioxol-5-yl-3-[2-(6,7-dimethoxy-3,4-di...)
Show SMILES COc1cc2CCN(CCn3c(nc4ccccc4c3=O)-c3ccc4OCOc4c3)Cc2cc1OC
Show InChI InChI=1S/C28H27N3O5/c1-33-24-13-18-9-10-30(16-20(18)15-25(24)34-2)11-12-31-27(19-7-8-23-26(14-19)36-17-35-23)29-22-6-4-3-5-21(22)28(31)32/h3-8,13-15H,9-12,16-17H2,1-2H3
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n/an/a 3.70E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glyco-protein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50109790
PNG
(5-Chloro-3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoqui...)
Show SMILES COc1cc2CCN(CCn3c(nc4cccc(Cl)c4c3=O)-c3ccc(cc3)N(C)C)Cc2cc1OC
Show InChI InChI=1S/C29H31ClN4O3/c1-32(2)22-10-8-19(9-11-22)28-31-24-7-5-6-23(30)27(24)29(35)34(28)15-14-33-13-12-20-16-25(36-3)26(37-4)17-21(20)18-33/h5-11,16-17H,12-15,18H2,1-4H3
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n/an/a 3.84E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Mus musculus)
BDBM50109784
PNG
(2-(4-Dimethylamino-phenyl)-3-{2-[4-(3,4,5-trimetho...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CCN(CCn2c(nc3ccccc3c2=O)-c2ccc(cc2)N(C)C)CC1
Show InChI InChI=1S/C32H37N5O5/c1-34(2)24-12-10-22(11-13-24)30-33-26-9-7-6-8-25(26)32(39)37(30)19-16-35-14-17-36(18-15-35)31(38)23-20-27(40-3)29(42-5)28(21-23)41-4/h6-13,20-21H,14-19H2,1-5H3
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n/an/a 4.20E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glyco-protein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50109785
PNG
(3-[2-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-y...)
Show SMILES COc1cc2CCN(CCn3c(nc4ccccc4c3=O)-c3cccc(c3)N(C)C)Cc2cc1OC
Show InChI InChI=1S/C29H32N4O3/c1-31(2)23-9-7-8-21(16-23)28-30-25-11-6-5-10-24(25)29(34)33(28)15-14-32-13-12-20-17-26(35-3)27(36-4)18-22(20)19-32/h5-11,16-18H,12-15,19H2,1-4H3
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n/an/a 4.50E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Mus musculus)
BDBM50109811
PNG
((S)-1-[2-Oxo-2-(3,4,5-trimethoxy-phenyl)-acetyl]-p...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(CCCc1cccnc1)CCCc1cccnc1
Show InChI InChI=1S/C34H41N3O7/c1-41-29-20-26(21-30(42-2)32(29)43-3)31(38)33(39)37-19-5-4-16-28(37)34(40)44-27(14-6-10-24-12-8-17-35-22-24)15-7-11-25-13-9-18-36-23-25/h8-9,12-13,17-18,20-23,27-28H,4-7,10-11,14-16,19H2,1-3H3/t28-/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glyco-protein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Mus musculus)
BDBM50109808
PNG
(3-[2-(3,4-Dihydro-1H-isoquinolin-2-yl)-ethyl]-2-(4...)
Show SMILES CN(C)c1ccc(cc1)-c1nc2ccccc2c(=O)n1CCN1CCc2ccccc2C1
Show InChI InChI=1S/C27H28N4O/c1-29(2)23-13-11-21(12-14-23)26-28-25-10-6-5-9-24(25)27(32)31(26)18-17-30-16-15-20-7-3-4-8-22(20)19-30/h3-14H,15-19H2,1-2H3
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n/an/a 5.00E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glyco-protein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50109811
PNG
((S)-1-[2-Oxo-2-(3,4,5-trimethoxy-phenyl)-acetyl]-p...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(CCCc1cccnc1)CCCc1cccnc1
Show InChI InChI=1S/C34H41N3O7/c1-41-29-20-26(21-30(42-2)32(29)43-3)31(38)33(39)37-19-5-4-16-28(37)34(40)44-27(14-6-10-24-12-8-17-35-22-24)15-7-11-25-13-9-18-36-23-25/h8-9,12-13,17-18,20-23,27-28H,4-7,10-11,14-16,19H2,1-3H3/t28-/m0/s1
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n/an/a 5.18E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50109788
PNG
(3-[2-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-y...)
Show SMILES COc1cc2CCN(CCn3c(nc4c(C)cccc4c3=O)-c3ccc(cc3)N(C)C)Cc2cc1OC
Show InChI InChI=1S/C30H34N4O3/c1-20-7-6-8-25-28(20)31-29(21-9-11-24(12-10-21)32(2)3)34(30(25)35)16-15-33-14-13-22-17-26(36-4)27(37-5)18-23(22)19-33/h6-12,17-18H,13-16,19H2,1-5H3
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n/an/a 6.35E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50109784
PNG
(2-(4-Dimethylamino-phenyl)-3-{2-[4-(3,4,5-trimetho...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CCN(CCn2c(nc3ccccc3c2=O)-c2ccc(cc2)N(C)C)CC1
Show InChI InChI=1S/C32H37N5O5/c1-34(2)24-12-10-22(11-13-24)30-33-26-9-7-6-8-25(26)32(39)37(30)19-16-35-14-17-36(18-15-35)31(38)23-20-27(40-3)29(42-5)28(21-23)41-4/h6-13,20-21H,14-19H2,1-5H3
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n/an/a 7.20E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Mus musculus)
BDBM50109801
PNG
(7-Amino-3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquin...)
Show SMILES COc1cc2CCN(CCn3c(nc4cc(N)ccc4c3=O)-c3ccc(cc3)N(C)C)Cc2cc1OC
Show InChI InChI=1S/C29H33N5O3/c1-32(2)23-8-5-19(6-9-23)28-31-25-17-22(30)7-10-24(25)29(35)34(28)14-13-33-12-11-20-15-26(36-3)27(37-4)16-21(20)18-33/h5-10,15-17H,11-14,18,30H2,1-4H3
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n/an/a 7.20E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glyco-protein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50109798
PNG
(6-Amino-3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquin...)
Show SMILES COc1cc2CCN(CCn3c(nc4ccc(N)cc4c3=O)-c3ccc(cc3)N(C)C)Cc2cc1OC
Show InChI InChI=1S/C29H33N5O3/c1-32(2)23-8-5-19(6-9-23)28-31-25-10-7-22(30)17-24(25)29(35)34(28)14-13-33-12-11-20-15-26(36-3)27(37-4)16-21(20)18-33/h5-10,15-17H,11-14,18,30H2,1-4H3
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n/an/a 7.60E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Mus musculus)
BDBM50109795
PNG
(3-[2-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-y...)
Show SMILES COc1cc2CCN(CCn3c(nc4ccccc4c3=O)-c3ccccc3)Cc2cc1OC
Show InChI InChI=1S/C27H27N3O3/c1-32-24-16-20-12-13-29(18-21(20)17-25(24)33-2)14-15-30-26(19-8-4-3-5-9-19)28-23-11-7-6-10-22(23)27(30)31/h3-11,16-17H,12-15,18H2,1-2H3
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n/an/a 8.00E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glyco-protein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50109799
PNG
(3-Cyclohexylmethyl-2-(4-dimethylamino-phenyl)-3H-q...)
Show SMILES CN(C)c1ccc(cc1)-c1nc2ccccc2c(=O)n1CC1CCCCC1
Show InChI InChI=1S/C23H27N3O/c1-25(2)19-14-12-18(13-15-19)22-24-21-11-7-6-10-20(21)23(27)26(22)16-17-8-4-3-5-9-17/h6-7,10-15,17H,3-5,8-9,16H2,1-2H3
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n/an/a 1.00E+4n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Mus musculus)
BDBM50109807
PNG
(2-(4-Dimethylamino-phenyl)-3-(2-pyridin-4-yl-ethyl...)
Show SMILES CN(C)c1ccc(cc1)-c1nc2ccccc2c(=O)n1CCc1ccncc1
Show InChI InChI=1S/C23H22N4O/c1-26(2)19-9-7-18(8-10-19)22-25-21-6-4-3-5-20(21)23(28)27(22)16-13-17-11-14-24-15-12-17/h3-12,14-15H,13,16H2,1-2H3
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n/an/a 1.00E+4n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glyco-protein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50109810
PNG
(2-(4-Diethylamino-phenyl)-3-[2-(6,7-dimethoxy-3,4-...)
Show SMILES CCN(CC)c1ccc(cc1)-c1nc2ccccc2c(=O)n1CCN1CCc2cc(OC)c(OC)cc2C1
Show InChI InChI=1S/C31H36N4O3/c1-5-34(6-2)25-13-11-22(12-14-25)30-32-27-10-8-7-9-26(27)31(36)35(30)18-17-33-16-15-23-19-28(37-3)29(38-4)20-24(23)21-33/h7-14,19-20H,5-6,15-18,21H2,1-4H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Mus musculus)
BDBM50109799
PNG
(3-Cyclohexylmethyl-2-(4-dimethylamino-phenyl)-3H-q...)
Show SMILES CN(C)c1ccc(cc1)-c1nc2ccccc2c(=O)n1CC1CCCCC1
Show InChI InChI=1S/C23H27N3O/c1-25(2)19-14-12-18(13-15-19)22-24-21-11-7-6-10-20(21)23(27)26(22)16-17-8-4-3-5-9-17/h6-7,10-15,17H,3-5,8-9,16H2,1-2H3
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n/an/a 1.40E+4n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glyco-protein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50109783
PNG
(3-[2-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-y...)
Show SMILES COc1cc2CCN(CCn3c(nc4c(OC)cccc4c3=O)-c3ccc(cc3)N(C)C)Cc2cc1OC
Show InChI InChI=1S/C30H34N4O4/c1-32(2)23-11-9-20(10-12-23)29-31-28-24(7-6-8-25(28)36-3)30(35)34(29)16-15-33-14-13-21-17-26(37-4)27(38-5)18-22(21)19-33/h6-12,17-18H,13-16,19H2,1-5H3
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n/an/a 1.51E+4n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50109801
PNG
(7-Amino-3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquin...)
Show SMILES COc1cc2CCN(CCn3c(nc4cc(N)ccc4c3=O)-c3ccc(cc3)N(C)C)Cc2cc1OC
Show InChI InChI=1S/C29H33N5O3/c1-32(2)23-8-5-19(6-9-23)28-31-25-17-22(30)7-10-24(25)29(35)34(28)14-13-33-12-11-20-15-26(36-3)27(37-4)16-21(20)18-33/h5-10,15-17H,11-14,18,30H2,1-4H3
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n/an/a 1.86E+4n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50109789
PNG
(2-(4-Dimethylamino-phenyl)-3-[2-(4-pyrimidin-2-yl-...)
Show SMILES CN(C)c1ccc(cc1)-c1nc2ccccc2c(=O)n1CCN1CCN(CC1)c1ncccn1
Show InChI InChI=1S/C26H29N7O/c1-30(2)21-10-8-20(9-11-21)24-29-23-7-4-3-6-22(23)25(34)33(24)19-16-31-14-17-32(18-15-31)26-27-12-5-13-28-26/h3-13H,14-19H2,1-2H3
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n/an/a 3.60E+4n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50109794
PNG
(3-(2-{[2-(3,4-Dimethoxy-phenyl)-ethyl]-methyl-amin...)
Show SMILES COc1ccc(CCN(C)CCn2c(nc3ccccc3c2=O)-c2ccc(cc2)N(C)C)cc1OC
Show InChI InChI=1S/C29H34N4O3/c1-31(2)23-13-11-22(12-14-23)28-30-25-9-7-6-8-24(25)29(34)33(28)19-18-32(3)17-16-21-10-15-26(35-4)27(20-21)36-5/h6-15,20H,16-19H2,1-5H3
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n/an/a 3.70E+4n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50109804
PNG
(3-[2-(4-Benzyl-piperazin-1-yl)-ethyl]-2-(4-dimethy...)
Show SMILES CN(C)c1ccc(cc1)-c1nc2ccccc2c(=O)n1CCN1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C29H33N5O/c1-31(2)25-14-12-24(13-15-25)28-30-27-11-7-6-10-26(27)29(35)34(28)21-20-32-16-18-33(19-17-32)22-23-8-4-3-5-9-23/h3-15H,16-22H2,1-2H3
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n/an/a 3.90E+4n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Mus musculus)
BDBM50109792
PNG
(2-(4-Dimethylamino-phenyl)-3-hexyl-3H-quinazolin-4...)
Show SMILES CCCCCCn1c(nc2ccccc2c1=O)-c1ccc(cc1)N(C)C
Show InChI InChI=1S/C22H27N3O/c1-4-5-6-9-16-25-21(17-12-14-18(15-13-17)24(2)3)23-20-11-8-7-10-19(20)22(25)26/h7-8,10-15H,4-6,9,16H2,1-3H3
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n/an/a 4.00E+4n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glyco-protein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Mus musculus)
BDBM50109803
PNG
(3-Benzyl-2-(4-dimethylamino-phenyl)-3H-quinazolin-...)
Show SMILES CN(C)c1ccc(cc1)-c1nc2ccccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C23H21N3O/c1-25(2)19-14-12-18(13-15-19)22-24-21-11-7-6-10-20(21)23(27)26(22)16-17-8-4-3-5-9-17/h3-15H,16H2,1-2H3
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n/an/a 4.10E+4n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glyco-protein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50109791
PNG
(3-[2-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-y...)
Show SMILES COc1cc2CCN(CCn3c(nc4ccccc4c3=O)-c3ccccc3O)Cc2cc1OC
Show InChI InChI=1S/C27H27N3O4/c1-33-24-15-18-11-12-29(17-19(18)16-25(24)34-2)13-14-30-26(21-8-4-6-10-23(21)31)28-22-9-5-3-7-20(22)27(30)32/h3-10,15-16,31H,11-14,17H2,1-2H3
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n/an/a 9.50E+4n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50109803
PNG
(3-Benzyl-2-(4-dimethylamino-phenyl)-3H-quinazolin-...)
Show SMILES CN(C)c1ccc(cc1)-c1nc2ccccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C23H21N3O/c1-25(2)19-14-12-18(13-15-19)22-24-21-11-7-6-10-20(21)23(27)26(22)16-17-8-4-3-5-9-17/h3-15H,16H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50109792
PNG
(2-(4-Dimethylamino-phenyl)-3-hexyl-3H-quinazolin-4...)
Show SMILES CCCCCCn1c(nc2ccccc2c1=O)-c1ccc(cc1)N(C)C
Show InChI InChI=1S/C22H27N3O/c1-4-5-6-9-16-25-21(17-12-14-18(15-13-17)24(2)3)23-20-11-8-7-10-19(20)22(25)26/h7-8,10-15H,4-6,9,16H2,1-3H3
PDB

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

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PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells


Bioorg Med Chem Lett 12: 571-4 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JP9
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%