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Compile Data Set for Download or QSAR

Found 204 hits Enz. Inhib. hit(s) with Target = 'P-glycoprotein 1 and 3 (MDR1a/MDR1b)'   
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
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(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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n/an/a 50n/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)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50375811
PNG
(CHEMBL444075 | XR-9544)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4ccccc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C36H34N4O4/c1-43-33-20-25-16-18-40(23-28(25)21-34(33)44-2)17-15-24-11-13-29(14-12-24)38-36(42)30-8-4-6-10-32(30)39-35(41)27-19-26-7-3-5-9-31(26)37-22-27/h3-14,19-22H,15-18,23H2,1-2H3,(H,38,42)(H,39,41)
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n/an/a 50n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of mouse Pgp in EMT6/AR1.0 cells after 1 hr by daunorubicin accumulation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
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/a 64n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of mouse Pgp in EMT6/AR1.0 cells after 1 hr by daunorubicin accumulation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(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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n/an/a 160n/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)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50127138
PNG
(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Show SMILES CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O
Show InChI InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1
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n/an/a 200n/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein, mouse L-mdr1a expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50140839
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES [O-][N+](=O)c1cccc2n(Cc3ccncc3)c3c(ncnc3c12)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C28H25F2N7O2/c29-21-5-4-19(16-22(21)30)8-11-34-12-14-35(15-13-34)28-27-26(32-18-33-28)25-23(2-1-3-24(25)37(38)39)36(27)17-20-6-9-31-10-7-20/h1-7,9-10,16,18H,8,11-15,17H2
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n/an/a 236n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50375812
PNG
(CHEMBL258896 | XR-9504)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4ccccc4NC(=O)c4ccc(C)cc4)cc3)Cc2cc1OC
Show InChI InChI=1S/C34H35N3O4/c1-23-8-12-25(13-9-23)33(38)36-30-7-5-4-6-29(30)34(39)35-28-14-10-24(11-15-28)16-18-37-19-17-26-20-31(40-2)32(41-3)21-27(26)22-37/h4-15,20-21H,16-19,22H2,1-3H3,(H,35,39)(H,36,38)
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n/an/a 260n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of mouse Pgp in EMT6/AR1.0 cells after 1 hr by daunorubicin accumulation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50249649
PNG
(CHEMBL490121 | Dimethyl-(8-phenyl-2,3,5,6-tetrahyd...)
Show SMILES C[N+](C)=c1ccc2c(-c3ccccc3)c3cc4CCCN5CCCc(c45)c3[se]c2c1
Show InChI InChI=1S/C27H27N2Se/c1-28(2)20-12-13-21-24(17-20)30-27-22-11-7-15-29-14-6-10-19(26(22)29)16-23(27)25(21)18-8-4-3-5-9-18/h3-5,8-9,12-13,16-17H,6-7,10-11,14-15H2,1-2H3/q+1
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n/an/a 280n/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Inhibition of verapamil-stimulated ATPase activity of mouse cysteine-less MDR3


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50140852
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES [O-][N+](=O)c1cccc2n(Cc3cccnc3)c3c(ncnc3c12)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C28H25F2N7O2/c29-21-7-6-19(15-22(21)30)8-10-34-11-13-35(14-12-34)28-27-26(32-18-33-28)25-23(4-1-5-24(25)37(38)39)36(27)17-20-3-2-9-31-16-20/h1-7,9,15-16,18H,8,10-14,17H2
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n/an/a 294n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50375810
PNG
(CHEMBL346292 | XR-9456)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4ccccc4NC(=O)c4ccccc4)cc3)Cc2cc1OC
Show InChI InChI=1S/C33H33N3O4/c1-39-30-20-25-17-19-36(22-26(25)21-31(30)40-2)18-16-23-12-14-27(15-13-23)34-33(38)28-10-6-7-11-29(28)35-32(37)24-8-4-3-5-9-24/h3-15,20-21H,16-19,22H2,1-2H3,(H,34,38)(H,35,37)
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n/an/a 300n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of mouse Pgp in EMT6/AR1.0 cells after 1 hr by daunorubicin accumulation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50375813
PNG
(CHEMBL428402 | XR-9577)
Show SMILES O=C(Nc1ccccc1C(=O)Nc1ccc(CCN2CCc3ccccc3C2)cc1)c1cnc2ccccc2c1
Show InChI InChI=1S/C34H30N4O2/c39-33(28-21-26-8-3-5-11-31(26)35-22-28)37-32-12-6-4-10-30(32)34(40)36-29-15-13-24(14-16-29)17-19-38-20-18-25-7-1-2-9-27(25)23-38/h1-16,21-22H,17-20,23H2,(H,36,40)(H,37,39)
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n/an/a 320n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of mouse Pgp in EMT6/AR1.0 cells after 1 hr by daunorubicin accumulation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50140844
PNG
(8-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cc1cc(C#N)c2c(n1)n(C)c1c(ncnc21)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C24H23F2N7/c1-15-11-17(13-27)20-21-22(31(2)23(20)30-15)24(29-14-28-21)33-9-7-32(8-10-33)6-5-16-3-4-18(25)19(26)12-16/h3-4,11-12,14H,5-10H2,1-2H3
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n/an/a 356n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(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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n/an/a 390n/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)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50140845
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES [O-][N+](=O)c1cccc2n(CCc3ccccc3)c3c(ncnc3c12)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C30H28F2N6O2/c31-23-10-9-22(19-24(23)32)11-13-35-15-17-36(18-16-35)30-29-28(33-20-34-30)27-25(7-4-8-26(27)38(39)40)37(29)14-12-21-5-2-1-3-6-21/h1-10,19-20H,11-18H2
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n/an/a 443n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(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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n/an/a 600n/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)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50140857
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2cccc(C(N)=O)c2c2nc(CN3CCOCC3)nc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C29H33F2N7O2/c1-35-23-4-2-3-20(28(32)39)25(23)26-27(35)29(34-24(33-26)18-37-13-15-40-16-14-37)38-11-9-36(10-12-38)8-7-19-5-6-21(30)22(31)17-19/h2-6,17H,7-16,18H2,1H3,(H2,32,39)
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n/an/a 608n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(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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n/an/a 630n/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)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50140834
PNG
(9-Carbamoyl-4-{4-[2-(3,4-difluoro-phenyl)-ethyl]-p...)
Show SMILES CCOC(=O)n1c2cccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C26H26F2N6O3/c1-2-37-26(36)34-20-5-3-4-17(24(29)35)21(20)22-23(34)25(31-15-30-22)33-12-10-32(11-13-33)9-8-16-6-7-18(27)19(28)14-16/h3-7,14-15H,2,8-13H2,1H3,(H2,29,35)
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n/an/a 651n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50127138
PNG
(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Show SMILES CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O
Show InChI InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1
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n/an/a 700n/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein, mouse L-mdr1b expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50022815
PNG
((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
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n/an/a 700n/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein, mouse L-mdr1b expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50140866
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES COC(=O)c1ccc2[nH]c3c(ncnc3c2c1)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C24H23F2N5O2/c1-33-24(32)16-3-5-20-17(13-16)21-22(29-20)23(28-14-27-21)31-10-8-30(9-11-31)7-6-15-2-4-18(25)19(26)12-15/h2-5,12-14,29H,6-11H2,1H3
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n/an/a 731n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50140877
PNG
((4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-...)
Show SMILES Cn1c2ccnc(NCc3ccccn3)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C28H28F2N8/c1-36-23-7-10-32-27(33-17-20-4-2-3-9-31-20)24(23)25-26(36)28(35-18-34-25)38-14-12-37(13-15-38)11-8-19-5-6-21(29)22(30)16-19/h2-7,9-10,16,18H,8,11-15,17H2,1H3,(H,32,33)
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n/an/a 780n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50140847
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES [O-][N+](=O)c1cccc2[nH]c3c(ncnc3c12)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C22H20F2N6O2/c23-15-5-4-14(12-16(15)24)6-7-28-8-10-29(11-9-28)22-21-20(25-13-26-22)19-17(27-21)2-1-3-18(19)30(31)32/h1-5,12-13,27H,6-11H2
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n/an/a 780n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(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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n/an/a 800n/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)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50140846
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES NC(=O)c1cccc2n(Cc3ccncc3)c3c(ncnc3c12)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C29H27F2N7O/c30-22-5-4-19(16-23(22)31)8-11-36-12-14-37(15-13-36)29-27-26(34-18-35-29)25-21(28(32)39)2-1-3-24(25)38(27)17-20-6-9-33-10-7-20/h1-7,9-10,16,18H,8,11-15,17H2,(H2,32,39)
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n/an/a 850n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(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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n/an/a 850n/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)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50140872
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES CC(C)Oc1nccc2n(C)c3c(ncnc3c12)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C25H28F2N6O/c1-16(2)34-25-21-20(6-8-28-25)31(3)23-22(21)29-15-30-24(23)33-12-10-32(11-13-33)9-7-17-4-5-18(26)19(27)14-17/h4-6,8,14-16H,7,9-13H2,1-3H3
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n/an/a 950n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(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)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50140864
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Fc1ccc(CCN2CCN(CC2)c2ncnc3c2[nH]c2cccc(C#N)c32)cc1F
Show InChI InChI=1S/C23H20F2N6/c24-17-5-4-15(12-18(17)25)6-7-30-8-10-31(11-9-30)23-22-21(27-14-28-23)20-16(13-26)2-1-3-19(20)29-22/h1-5,12,14,29H,6-11H2
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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-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50140836
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES COc1ccc2[nH]c3c(ncnc3c2c1[N+]([O-])=O)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C23H22F2N6O3/c1-34-18-5-4-17-19(22(18)31(32)33)20-21(28-17)23(27-13-26-20)30-10-8-29(9-11-30)7-6-14-2-3-15(24)16(25)12-14/h2-5,12-13,28H,6-11H2,1H3
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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-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50140838
PNG
(9-Chloro-4-{4-[2-(3,4-difluoro-phenyl)-ethyl]-pipe...)
Show SMILES Fc1ccc(CCN2CCN(CC2)c2ncnc3c2[nH]c2cccc(Cl)c32)cc1F
Show InChI InChI=1S/C22H20ClF2N5/c23-15-2-1-3-18-19(15)20-21(28-18)22(27-13-26-20)30-10-8-29(9-11-30)7-6-14-4-5-16(24)17(25)12-14/h1-5,12-13,28H,6-11H2
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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-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50140856
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2cccc([N+]([O-])=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C23H22F2N6O2/c1-28-18-3-2-4-19(31(32)33)20(18)21-22(28)23(27-14-26-21)30-11-9-29(10-12-30)8-7-15-5-6-16(24)17(25)13-15/h2-6,13-14H,7-12H2,1H3
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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-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50140868
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES [O-][N+](=O)c1ccc2[nH]c3c(nc(CN4CCOCC4)nc3c2c1)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C27H29F2N7O3/c28-21-3-1-18(15-22(21)29)5-6-33-7-9-35(10-8-33)27-26-25(20-16-19(36(37)38)2-4-23(20)30-26)31-24(32-27)17-34-11-13-39-14-12-34/h1-4,15-16,30H,5-14,17H2
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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-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50140870
PNG
((4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-...)
Show SMILES CCOC(=O)Cn1c2ccc(cc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12)[N+]([O-])=O
Show InChI InChI=1S/C26H26F2N6O4/c1-2-38-23(35)15-33-22-6-4-18(34(36)37)14-19(22)24-25(33)26(30-16-29-24)32-11-9-31(10-12-32)8-7-17-3-5-20(27)21(28)13-17/h3-6,13-14,16H,2,7-12,15H2,1H3
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n/an/a 1.02E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(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)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(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)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(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)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(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)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50140862
PNG
(5-Benzyl-4-{4-[2-(3,4-difluoro-phenyl)-ethyl]-pipe...)
Show SMILES Fc1ccc(CCN2CCN(CC2)c2ncnc3c4cnccc4n(Cc4ccccc4)c23)cc1F
Show InChI InChI=1S/C28H26F2N6/c29-23-7-6-20(16-24(23)30)9-11-34-12-14-35(15-13-34)28-27-26(32-19-33-28)22-17-31-10-8-25(22)36(27)18-21-4-2-1-3-5-21/h1-8,10,16-17,19H,9,11-15,18H2
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n/an/a 1.11E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50140875
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2cccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C24H24F2N6O/c1-30-19-4-2-3-16(23(27)33)20(19)21-22(30)24(29-14-28-21)32-11-9-31(10-12-32)8-7-15-5-6-17(25)18(26)13-15/h2-6,13-14H,7-12H2,1H3,(H2,27,33)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50140880
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cc1nccc2n(C)c3c(ncnc3c12)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C23H24F2N6/c1-15-20-19(5-7-26-15)29(2)22-21(20)27-14-28-23(22)31-11-9-30(10-12-31)8-6-16-3-4-17(24)18(25)13-16/h3-5,7,13-14H,6,8-12H2,1-2H3
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n/an/a 1.20E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50140859
PNG
(9-Chloro-4-{4-[2-(3,4-difluoro-phenyl)-ethyl]-pipe...)
Show SMILES Cn1c2ccnc(Cl)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C22H21ClF2N6/c1-29-17-4-6-26-21(23)18(17)19-20(29)22(28-13-27-19)31-10-8-30(9-11-31)7-5-14-2-3-15(24)16(25)12-14/h2-4,6,12-13H,5,7-11H2,1H3
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n/an/a 1.22E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM24226
PNG
(1-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxypheny...)
Show SMILES COc1ccc(CCN2CCC(CC2)Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1
Show InChI InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)
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n/an/a 1.30E+3n/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein, mouse L-mdr1a expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(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)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50140804
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Fc1ccc(CCN2CCN(CC2)c2nc(nc3c(C#N)c4CCCCn4c23)-c2ccncc2)cc1F
Show InChI InChI=1S/C28H27F2N7/c29-22-5-4-19(17-23(22)30)8-12-35-13-15-36(16-14-35)28-26-25(21(18-31)24-3-1-2-11-37(24)26)33-27(34-28)20-6-9-32-10-7-20/h4-7,9-10,17H,1-3,8,11-16H2
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n/an/a 1.31E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against mouse transporter Pgp (P-glycoprotein) expressed in EMT6/AR1.0 cell line


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50140840
PNG
((4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-...)
Show SMILES CN(C)c1nccc2n(C)c3c(ncnc3c12)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C24H27F2N7/c1-30(2)23-20-19(6-8-27-23)31(3)22-21(20)28-15-29-24(22)33-12-10-32(11-13-33)9-7-16-4-5-17(25)18(26)14-16/h4-6,8,14-15H,7,9-13H2,1-3H3
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n/an/a 1.34E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(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)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50140863
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES [O-][N+](=O)c1cc([N+]([O-])=O)c2[nH]c3c(nc(CN4CCOCC4)nc3c2c1)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C27H28F2N8O5/c28-20-2-1-17(13-21(20)29)3-4-33-5-7-35(8-6-33)27-26-25(30-23(31-27)16-34-9-11-42-12-10-34)19-14-18(36(38)39)15-22(37(40)41)24(19)32-26/h1-2,13-15,32H,3-12,16H2
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n/an/a 1.48E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(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)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM24226
PNG
(1-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxypheny...)
Show SMILES COc1ccc(CCN2CCC(CC2)Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1
Show InChI InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)
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n/an/a 1.70E+3n/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein, mouse L-mdr1b expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assay


Citation and Details
More data for this
Ligand-Target Pair
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