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12 similar compounds to monomer 50140875

Wt: 508.5
BDBM50140834
Wt: 436.4
BDBM50140842
Wt: 527.5
BDBM50140846
Wt: 451.4
BDBM50140849
Wt: 465.4
BDBM50140855
Wt: 549.6
BDBM50140857
Wt: 513.5
BDBM50140865
Wt: 433.4
BDBM50140874
Wt: 408.4
BDBM50140876
Wt: 422.4
BDBM50140880
Wt: 465.4
BDBM50173986
Wt: 522.5
BDBM50173987

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 49 hits for monomerid = 50140834,50140842,50140846,50140849,50140855,50140857,50140865,50140874,50140876,50140880,50173986,50173987   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
P-glycoprotein (P-gp)


(Mus musculus (Mouse))
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
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50140842
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES NC(=O)c1cccc2[nH]c3c(ncnc3c12)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C23H22F2N6O/c24-16-5-4-14(12-17(16)25)6-7-30-8-10-31(11-9-30)23-21-20(27-13-28-23)19-15(22(26)32)2-1-3-18(19)29-21/h1-5,12-13,29H,6-11H2,(H2,26,32)
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n/an/a<250n/an/an/an/an/an/a



M.D. University

Curated by ChEMBL


Assay Description
Inhibitory concentration against multidrug resistance associated protein 1


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein (P-gp)


(Mus musculus (Mouse))
BDBM50140849
PNG
(8-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2nccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C23H23F2N7O/c1-30-20-19(18-15(21(26)33)4-6-27-22(18)30)28-13-29-23(20)32-10-8-31(9-11-32)7-5-14-2-3-16(24)17(25)12-14/h2-4,6,12-13H,5,7-11H2,1H3,(H2,26,33)
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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-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
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50140842
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES NC(=O)c1cccc2[nH]c3c(ncnc3c12)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C23H22F2N6O/c24-16-5-4-14(12-17(16)25)6-7-30-8-10-31(11-9-30)23-21-20(27-13-28-23)19-15(22(26)32)2-1-3-18(19)29-21/h1-5,12-13,29H,6-11H2,(H2,26,32)
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n/an/a 1.36E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against cytochrome P450 3A4


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
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 230n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
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 270n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50140874
PNG
(8-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2nccc(C#N)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C23H21F2N7/c1-30-21-20(19-16(13-26)4-6-27-22(19)30)28-14-29-23(21)32-10-8-31(9-11-32)7-5-15-2-3-17(24)18(25)12-15/h2-4,6,12,14H,5,7-11H2,1H3
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n/an/a 355n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
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 200n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against cytochrome P450 3A4


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
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 20n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
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 3.13E+4n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against cytochrome P450 3A4


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50140874
PNG
(8-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2nccc(C#N)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C23H21F2N7/c1-30-21-20(19-16(13-26)4-6-27-22(19)30)28-14-29-23(21)32-10-8-31(9-11-32)7-5-15-2-3-17(24)18(25)12-15/h2-4,6,12,14H,5,7-11H2,1H3
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n/an/a 45n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein (P-gp)


(Mus musculus (Mouse))
BDBM50140842
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES NC(=O)c1cccc2[nH]c3c(ncnc3c12)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C23H22F2N6O/c24-16-5-4-14(12-17(16)25)6-7-30-8-10-31(11-9-30)23-21-20(27-13-28-23)19-15(22(26)32)2-1-3-18(19)29-21/h1-5,12-13,29H,6-11H2,(H2,26,32)
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n/an/a 3.32E+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 (P-gp)


(Mus musculus (Mouse))
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
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
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 33n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein (P-gp)


(Mus musculus (Mouse))
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 9.20E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in accumulation assay


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50140842
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES NC(=O)c1cccc2[nH]c3c(ncnc3c12)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C23H22F2N6O/c24-16-5-4-14(12-17(16)25)6-7-30-8-10-31(11-9-30)23-21-20(27-13-28-23)19-15(22(26)32)2-1-3-18(19)29-21/h1-5,12-13,29H,6-11H2,(H2,26,32)
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n/an/a 183n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
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 29n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50140876
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2ccncc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C22H22F2N6/c1-28-19-4-6-25-13-16(19)20-21(28)22(27-14-26-20)30-10-8-29(9-11-30)7-5-15-2-3-17(23)18(24)12-15/h2-4,6,12-14H,5,7-11H2,1H3
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n/an/a 1.79E+4n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against cytochrome P450 3A4


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50140849
PNG
(8-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2nccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C23H23F2N7O/c1-30-20-19(18-15(21(26)33)4-6-27-22(18)30)28-13-29-23(20)32-10-8-31(9-11-32)7-5-14-2-3-16(24)17(25)12-14/h2-4,6,12-13H,5,7-11H2,1H3,(H2,26,33)
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n/an/a 1.23E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against cytochrome P450 3A4


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50140876
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2ccncc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C22H22F2N6/c1-28-19-4-6-25-13-16(19)20-21(28)22(27-14-26-20)30-10-8-29(9-11-30)7-5-15-2-3-17(23)18(24)12-15/h2-4,6,12-14H,5,7-11H2,1H3
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n/an/a 24n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
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 122n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50140855
PNG
(8-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cc1cc(C(N)=O)c2c(n1)n(C)c1c(ncnc21)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C24H25F2N7O/c1-14-11-16(22(27)34)19-20-21(31(2)23(19)30-14)24(29-13-28-20)33-9-7-32(8-10-33)6-5-15-3-4-17(25)18(26)12-15/h3-4,11-13H,5-10H2,1-2H3,(H2,27,34)
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n/an/a 223n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein (P-gp)


(Mus musculus (Mouse))
BDBM50140855
PNG
(8-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cc1cc(C(N)=O)c2c(n1)n(C)c1c(ncnc21)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C24H25F2N7O/c1-14-11-16(22(27)34)19-20-21(31(2)23(19)30-14)24(29-13-28-20)33-9-7-32(8-10-33)6-5-15-3-4-17(25)18(26)12-15/h3-4,11-13H,5-10H2,1-2H3,(H2,27,34)
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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-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 (P-gp)


(Mus musculus (Mouse))
BDBM50140842
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES NC(=O)c1cccc2[nH]c3c(ncnc3c12)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C23H22F2N6O/c24-16-5-4-14(12-17(16)25)6-7-30-8-10-31(11-9-30)23-21-20(27-13-28-23)19-15(22(26)32)2-1-3-18(19)29-21/h1-5,12-13,29H,6-11H2,(H2,26,32)
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n/an/a 2.83E+4n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in accumulation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein (P-gp)


(Mus musculus (Mouse))
BDBM50140865
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Fc1ccc(CCN2CCN(CC2)c2ncnc3c2[nH]c2cccc(C(=O)Nc4ccncc4)c32)cc1F
Show InChI InChI=1S/C28H25F2N7O/c29-21-5-4-18(16-22(21)30)8-11-36-12-14-37(15-13-36)27-26-25(32-17-33-27)24-20(2-1-3-23(24)35-26)28(38)34-19-6-9-31-10-7-19/h1-7,9-10,16-17,35H,8,11-15H2,(H,31,34,38)
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n/an/a 2.46E+4n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in accumulation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein (P-gp)


(Mus musculus (Mouse))
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
Cytochrome P450 3A


(Homo sapiens (human))
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>1.00E+5n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against cytochrome P450 3A4


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein (P-gp)


(Mus musculus (Mouse))
BDBM50140874
PNG
(8-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2nccc(C#N)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C23H21F2N7/c1-30-21-20(19-16(13-26)4-6-27-22(19)30)28-14-29-23(21)32-10-8-31(9-11-32)7-5-15-2-3-17(24)18(25)12-15/h2-4,6,12,14H,5,7-11H2,1H3
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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-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 (P-gp)


(Mus musculus (Mouse))
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
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50140855
PNG
(8-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cc1cc(C(N)=O)c2c(n1)n(C)c1c(ncnc21)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C24H25F2N7O/c1-14-11-16(22(27)34)19-20-21(31(2)23(19)30-14)24(29-13-28-20)33-9-7-32(8-10-33)6-5-15-3-4-17(25)18(26)12-15/h3-4,11-13H,5-10H2,1-2H3,(H2,27,34)
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n/an/a 210n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against cytochrome P450 3A4


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50140855
PNG
(8-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cc1cc(C(N)=O)c2c(n1)n(C)c1c(ncnc21)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C24H25F2N7O/c1-14-11-16(22(27)34)19-20-21(31(2)23(19)30-14)24(29-13-28-20)33-9-7-32(8-10-33)6-5-15-3-4-17(25)18(26)12-15/h3-4,11-13H,5-10H2,1-2H3,(H2,27,34)
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n/an/a 67n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
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 45n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50140865
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Fc1ccc(CCN2CCN(CC2)c2ncnc3c2[nH]c2cccc(C(=O)Nc4ccncc4)c32)cc1F
Show InChI InChI=1S/C28H25F2N7O/c29-21-5-4-18(16-22(21)30)8-11-36-12-14-37(15-13-36)27-26-25(32-17-33-27)24-20(2-1-3-23(24)35-26)28(38)34-19-6-9-31-10-7-19/h1-7,9-10,16-17,35H,8,11-15H2,(H,31,34,38)
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n/an/a 650n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
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 21n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50140842
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES NC(=O)c1cccc2[nH]c3c(ncnc3c12)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C23H22F2N6O/c24-16-5-4-14(12-17(16)25)6-7-30-8-10-31(11-9-30)23-21-20(27-13-28-23)19-15(22(26)32)2-1-3-18(19)29-21/h1-5,12-13,29H,6-11H2,(H2,26,32)
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n/an/a 65n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50140849
PNG
(8-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2nccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C23H23F2N7O/c1-30-20-19(18-15(21(26)33)4-6-27-22(18)30)28-13-29-23(20)32-10-8-31(9-11-32)7-5-14-2-3-16(24)17(25)12-14/h2-4,6,12-13H,5,7-11H2,1H3,(H2,26,33)
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n/an/a 110n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein (P-gp)


(Mus musculus (Mouse))
BDBM50140876
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2ccncc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C22H22F2N6/c1-28-19-4-6-25-13-16(19)20-21(28)22(27-14-26-20)30-10-8-29(9-11-30)7-5-15-2-3-17(23)18(24)12-15/h2-4,6,12-14H,5,7-11H2,1H3
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n/an/a 2.25E+4n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in accumulation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein (P-gp)


(Mus musculus (Mouse))
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>4.00E+4n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in accumulation assay


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50140849
PNG
(8-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2nccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C23H23F2N7O/c1-30-20-19(18-15(21(26)33)4-6-27-22(18)30)28-13-29-23(20)32-10-8-31(9-11-32)7-5-14-2-3-16(24)17(25)12-14/h2-4,6,12-13H,5,7-11H2,1H3,(H2,26,33)
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n/an/a 12n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein (P-gp)


(Mus musculus (Mouse))
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>4.00E+4n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in accumulation assay


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50140865
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Fc1ccc(CCN2CCN(CC2)c2ncnc3c2[nH]c2cccc(C(=O)Nc4ccncc4)c32)cc1F
Show InChI InChI=1S/C28H25F2N7O/c29-21-5-4-18(16-22(21)30)8-11-36-12-14-37(15-13-36)27-26-25(32-17-33-27)24-20(2-1-3-23(24)35-26)28(38)34-19-6-9-31-10-7-19/h1-7,9-10,16-17,35H,8,11-15H2,(H,31,34,38)
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n/an/a 708n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50140876
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2ccncc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C22H22F2N6/c1-28-19-4-6-25-13-16(19)20-21(28)22(27-14-26-20)30-10-8-29(9-11-30)7-5-15-2-3-17(23)18(24)12-15/h2-4,6,12-14H,5,7-11H2,1H3
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n/an/a 44n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
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<250n/an/an/an/an/an/a



M.D. University

Curated by ChEMBL


Assay Description
Inhibitory concentration against multidrug resistance associated protein 1


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50140876
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2ccncc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C22H22F2N6/c1-28-19-4-6-25-13-16(19)20-21(28)22(27-14-26-20)30-10-8-29(9-11-30)7-5-15-2-3-17(23)18(24)12-15/h2-4,6,12-14H,5,7-11H2,1H3
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n/an/a<250n/an/an/an/an/an/a



M.D. University

Curated by ChEMBL


Assay Description
Inhibitory concentration against multidrug resistance associated protein 1


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50173987
PNG
((9-Carbamoyl-4-{4-[2-(3,4-difluoro-phenyl)-ethyl]-...)
Show SMILES CCOC(=O)Cn1c2cccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C27H28F2N6O3/c1-2-38-22(36)15-35-21-5-3-4-18(26(30)37)23(21)24-25(35)27(32-16-31-24)34-12-10-33(11-13-34)9-8-17-6-7-19(28)20(29)14-17/h3-7,14,16H,2,8-13,15H2,1H3,(H2,30,37)
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n/an/a<250n/an/an/an/an/an/a



M.D. University

Curated by ChEMBL


Assay Description
Inhibitory concentration against multidrug resistance associated protein 1


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50173986
PNG
(8-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cc1cnc2n(C)c3c(ncnc3c2c1C(N)=O)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C24H25F2N7O/c1-14-12-28-23-19(18(14)22(27)34)20-21(31(23)2)24(30-13-29-20)33-9-7-32(8-10-33)6-5-15-3-4-16(25)17(26)11-15/h3-4,11-13H,5-10H2,1-2H3,(H2,27,34)
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n/an/a<250n/an/an/an/an/an/a



M.D. University

Curated by ChEMBL


Assay Description
Inhibitory concentration against multidrug resistance associated protein 1


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
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<250n/an/an/an/an/an/a



M.D. University

Curated by ChEMBL


Assay Description
Inhibitory concentration against multidrug resistance associated protein 1


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50140849
PNG
(8-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2nccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C23H23F2N7O/c1-30-20-19(18-15(21(26)33)4-6-27-22(18)30)28-13-29-23(20)32-10-8-31(9-11-32)7-5-14-2-3-16(24)17(25)12-14/h2-4,6,12-13H,5,7-11H2,1H3,(H2,26,33)
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n/an/a<250n/an/an/an/an/an/a



M.D. University

Curated by ChEMBL


Assay Description
Inhibitory concentration against multidrug resistance associated protein 1


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein (P-gp)


(Mus musculus (Mouse))
BDBM50140876
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2ccncc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C22H22F2N6/c1-28-19-4-6-25-13-16(19)20-21(28)22(27-14-26-20)30-10-8-29(9-11-30)7-5-15-2-3-17(23)18(24)12-15/h2-4,6,12-14H,5,7-11H2,1H3
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n/an/a 4.70E+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