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4 similar compounds to monomer 50140852

Wt: 529.5
BDBM50140839
Wt: 542.5
BDBM50140845
Wt: 452.4
BDBM50140856
Wt: 484.5
BDBM50140862

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 22 hits for monomerid = 50140839,50140845,50140856,50140862   
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
Cytochrome P450 3A


(Homo sapiens (human))
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 1.18E+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))
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<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))
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 147n/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))
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 545n/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))
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 231n/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))
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 6.94E+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))
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 14n/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))
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 (P-gp)


(Mus musculus (Mouse))
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
Cytochrome P450 3A


(Homo sapiens (human))
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+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))
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 8.40E+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
Cytochrome P450 3A


(Homo sapiens (human))
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 5.78E+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
P-glycoprotein (P-gp)


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


(Homo sapiens (Human))
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 222n/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))
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 48n/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))
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 41n/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))
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+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))
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 (P-gp)


(Mus musculus (Mouse))
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 6.14E+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))
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<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))
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
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
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))
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
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 80n/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