Compile Data Set for Download or QSAR
Found 56 Enz. Inhib. hit(s) with all data for entry = 50001777
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368349(CHEMBL4172752)
Show SMILES COc1cccc(c1)-c1nc(Nc2cccc(F)c2)c2cc(ccc2n1)[N+]([O-])=O
Show InChI InChI=1S/C21H15FN4O3/c1-29-17-7-2-4-13(10-17)20-24-19-9-8-16(26(27)28)12-18(19)21(25-20)23-15-6-3-5-14(22)11-15/h2-12H,1H3,(H,23,24,25)
Affinity DataIC50: 23nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368395(CHEMBL4168022)
Show SMILES Oc1cccc(Nc2nc(nc3ccc(cc23)[N+]([O-])=O)-c2cccc(c2)C(F)(F)F)c1
Show InChI InChI=1S/C21H13F3N4O3/c22-21(23,24)13-4-1-3-12(9-13)19-26-18-8-7-15(28(30)31)11-17(18)20(27-19)25-14-5-2-6-16(29)10-14/h1-11,29H,(H,25,26,27)
Affinity DataIC50: 28nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368397(CHEMBL4163310)
Show SMILES COc1cccc(c1)-c1nc(Nc2ccc(cc2)C#N)c2cc(ccc2n1)[N+]([O-])=O
Show InChI InChI=1S/C22H15N5O3/c1-30-18-4-2-3-15(11-18)21-25-20-10-9-17(27(28)29)12-19(20)22(26-21)24-16-7-5-14(13-23)6-8-16/h2-12H,1H3,(H,24,25,26)
Affinity DataIC50: 28nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368309(CHEMBL4167856)
Show SMILES COc1ccc(Nc2nc(nc3ccc(cc23)[N+]([O-])=O)-c2cccc(c2)C(F)(F)F)cc1OC
Show InChI InChI=1S/C23H17F3N4O4/c1-33-19-9-6-15(11-20(19)34-2)27-22-17-12-16(30(31)32)7-8-18(17)28-21(29-22)13-4-3-5-14(10-13)23(24,25)26/h3-12H,1-2H3,(H,27,28,29)
Affinity DataIC50: 30nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368353(CHEMBL4166754)
Show SMILES Oc1ccc(Nc2nc(nc3ccc(cc23)[N+]([O-])=O)-c2cccc(c2)C(F)(F)F)cc1[N+]([O-])=O
Show InChI InChI=1S/C21H12F3N5O5/c22-21(23,24)12-3-1-2-11(8-12)19-26-16-6-5-14(28(31)32)10-15(16)20(27-19)25-13-4-7-18(30)17(9-13)29(33)34/h1-10,30H,(H,25,26,27)
Affinity DataIC50: 33nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368436(CHEMBL4160408)
Show SMILES COc1cccc(Nc2nc(nc3ccc(cc23)[N+]([O-])=O)-c2ccccc2)c1
Show InChI InChI=1S/C21H16N4O3/c1-28-17-9-5-8-15(12-17)22-21-18-13-16(25(26)27)10-11-19(18)23-20(24-21)14-6-3-2-4-7-14/h2-13H,1H3,(H,22,23,24)
Affinity DataIC50: 33nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368398(CHEMBL4163063)
Show SMILES Oc1ccc(Nc2nc(nc3ccc(cc23)[N+]([O-])=O)-c2ccccc2)cc1[N+]([O-])=O
Show InChI InChI=1S/C20H13N5O5/c26-18-9-6-13(10-17(18)25(29)30)21-20-15-11-14(24(27)28)7-8-16(15)22-19(23-20)12-4-2-1-3-5-12/h1-11,26H,(H,21,22,23)
Affinity DataIC50: 37nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368333(CHEMBL4171017)
Show SMILES COc1ccc(Nc2nc(nc3ccc(cc23)[N+]([O-])=O)-c2ccccc2)cc1OC
Show InChI InChI=1S/C22H18N4O4/c1-29-19-11-8-15(12-20(19)30-2)23-22-17-13-16(26(27)28)9-10-18(17)24-21(25-22)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,23,24,25)
Affinity DataIC50: 37nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368434(CHEMBL4171213)
Show SMILES CC(=O)Nc1cccc(Nc2nc(nc3ccc(cc23)[N+]([O-])=O)-c2cccc(c2)C(F)(F)F)c1
Show InChI InChI=1S/C23H16F3N5O3/c1-13(32)27-16-6-3-7-17(11-16)28-22-19-12-18(31(33)34)8-9-20(19)29-21(30-22)14-4-2-5-15(10-14)23(24,25)26/h2-12H,1H3,(H,27,32)(H,28,29,30)
Affinity DataIC50: 45nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368450(CHEMBL4164420)
Show SMILES [O-][N+](=O)c1ccc2nc(nc(Nc3cccc(F)c3)c2c1)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C21H12F4N4O2/c22-14-5-2-6-15(10-14)26-20-17-11-16(29(30)31)7-8-18(17)27-19(28-20)12-3-1-4-13(9-12)21(23,24)25/h1-11H,(H,26,27,28)
Affinity DataIC50: 45nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368389(CHEMBL4174412)
Show SMILES COc1cccc(Nc2nc(nc3ccc(cc23)[N+]([O-])=O)-c2cccnc2)c1
Show InChI InChI=1S/C20H15N5O3/c1-28-16-6-2-5-14(10-16)22-20-17-11-15(25(26)27)7-8-18(17)23-19(24-20)13-4-3-9-21-12-13/h2-12H,1H3,(H,22,23,24)
Affinity DataIC50: 47nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368326(CHEMBL4174458)
Show SMILES [O-][N+](=O)c1ccc2nc(nc(Nc3ccc(cc3)C#N)c2c1)-c1ccccc1
Show InChI InChI=1S/C21H13N5O2/c22-13-14-6-8-16(9-7-14)23-21-18-12-17(26(27)28)10-11-19(18)24-20(25-21)15-4-2-1-3-5-15/h1-12H,(H,23,24,25)
Affinity DataIC50: 48nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368334(CHEMBL4163784)
Show SMILES [O-][N+](=O)c1ccc2nc(nc(Nc3cccc(c3)C#N)c2c1)-c1ccccc1
Show InChI InChI=1S/C21H13N5O2/c22-13-14-5-4-8-16(11-14)23-21-18-12-17(26(27)28)9-10-19(18)24-20(25-21)15-6-2-1-3-7-15/h1-12H,(H,23,24,25)
Affinity DataIC50: 48nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368394(CHEMBL4164189)
Show SMILES [O-][N+](=O)c1ccc2nc(nc(Nc3cccc(c3)C(F)(F)F)c2c1)-c1ccccc1
Show InChI InChI=1S/C21H13F3N4O2/c22-21(23,24)14-7-4-8-15(11-14)25-20-17-12-16(28(29)30)9-10-18(17)26-19(27-20)13-5-2-1-3-6-13/h1-12H,(H,25,26,27)
Affinity DataIC50: 49nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368335(CHEMBL4172063)
Show SMILES [O-][N+](=O)c1ccc2nc(nc(Nc3cccc(F)c3)c2c1)-c1ccccc1
Show InChI InChI=1S/C20H13FN4O2/c21-14-7-4-8-15(11-14)22-20-17-12-16(25(26)27)9-10-18(17)23-19(24-20)13-5-2-1-3-6-13/h1-12H,(H,22,23,24)
Affinity DataIC50: 52nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368348(CHEMBL4164845)
Show SMILES COc1ccc(cc1OC)-c1nc(Nc2cccc(c2)C(F)(F)F)c2cc(ccc2n1)[N+]([O-])=O
Show InChI InChI=1S/C23H17F3N4O4/c1-33-19-9-6-13(10-20(19)34-2)21-28-18-8-7-16(30(31)32)12-17(18)22(29-21)27-15-5-3-4-14(11-15)23(24,25)26/h3-12H,1-2H3,(H,27,28,29)
Affinity DataIC50: 57nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368385(CHEMBL4174809)
Show SMILES COc1ccc(Nc2nc(nc3ccc(cc23)[N+]([O-])=O)-c2cccnc2)cc1
Show InChI InChI=1S/C20H15N5O3/c1-28-16-7-4-14(5-8-16)22-20-17-11-15(25(26)27)6-9-18(17)23-19(24-20)13-3-2-10-21-12-13/h2-12H,1H3,(H,22,23,24)
Affinity DataIC50: 58nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368307(CHEMBL4175885)
Show SMILES COc1cccc(Nc2nc(nc3ccc(cc23)[N+]([O-])=O)-c2cccc(c2)C(F)(F)F)c1
Show InChI InChI=1S/C22H15F3N4O3/c1-32-17-7-3-6-15(11-17)26-21-18-12-16(29(30)31)8-9-19(18)27-20(28-21)13-4-2-5-14(10-13)22(23,24)25/h2-12H,1H3,(H,26,27,28)
Affinity DataIC50: 59nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368363(CHEMBL4167604)
Show SMILES [O-][N+](=O)c1ccc2nc(nc(Nc3ccccc3)c2c1)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C21H13F3N4O2/c22-21(23,24)14-6-4-5-13(11-14)19-26-18-10-9-16(28(29)30)12-17(18)20(27-19)25-15-7-2-1-3-8-15/h1-12H,(H,25,26,27)
Affinity DataIC50: 60nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368360(CHEMBL4174654)
Show SMILES [O-][N+](=O)c1ccc(Nc2nc(nc3ccc(cc23)[N+]([O-])=O)-c2cccc(c2)C(F)(F)F)cc1
Show InChI InChI=1S/C21H12F3N5O4/c22-21(23,24)13-3-1-2-12(10-13)19-26-18-9-8-16(29(32)33)11-17(18)20(27-19)25-14-4-6-15(7-5-14)28(30)31/h1-11H,(H,25,26,27)
Affinity DataIC50: 61nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368364(CHEMBL4159686)
Show SMILES [O-][N+](=O)c1ccc2nc(nc(Nc3cccc(c3)C#N)c2c1)-c1ccncc1
Show InChI InChI=1S/C20H12N6O2/c21-12-13-2-1-3-15(10-13)23-20-17-11-16(26(27)28)4-5-18(17)24-19(25-20)14-6-8-22-9-7-14/h1-11H,(H,23,24,25)
Affinity DataIC50: 64nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368325(CHEMBL4170623)
Show SMILES Oc1cccc(Nc2nc(nc3ccc(cc23)[N+]([O-])=O)-c2ccccc2)c1
Show InChI InChI=1S/C20H14N4O3/c25-16-8-4-7-14(11-16)21-20-17-12-15(24(26)27)9-10-18(17)22-19(23-20)13-5-2-1-3-6-13/h1-12,25H,(H,21,22,23)
Affinity DataIC50: 65nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368330(CHEMBL4175064)
Show SMILES [O-][N+](=O)c1cccc(Nc2nc(nc3ccc(cc23)[N+]([O-])=O)-c2cccc(c2)C(F)(F)F)c1
Show InChI InChI=1S/C21H12F3N5O4/c22-21(23,24)13-4-1-3-12(9-13)19-26-18-8-7-16(29(32)33)11-17(18)20(27-19)25-14-5-2-6-15(10-14)28(30)31/h1-11H,(H,25,26,27)
Affinity DataIC50: 66nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368396(CHEMBL4164155)
Show SMILES COc1ccc(Nc2nc(nc3ccc(cc23)[N+]([O-])=O)-c2ccncc2)cc1
Show InChI InChI=1S/C20H15N5O3/c1-28-16-5-2-14(3-6-16)22-20-17-12-15(25(26)27)4-7-18(17)23-19(24-20)13-8-10-21-11-9-13/h2-12H,1H3,(H,22,23,24)
Affinity DataIC50: 76nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368451(CHEMBL4170981)
Show SMILES CC(=O)Nc1cccc(Nc2nc(nc3ccc(cc23)[N+]([O-])=O)-c2ccccc2)c1
Show InChI InChI=1S/C22H17N5O3/c1-14(28)23-16-8-5-9-17(12-16)24-22-19-13-18(27(29)30)10-11-20(19)25-21(26-22)15-6-3-2-4-7-15/h2-13H,1H3,(H,23,28)(H,24,25,26)
Affinity DataIC50: 79nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368361(CHEMBL4159937)
Show SMILES CSc1cccc(Nc2nc(nc3ccc(cc23)[N+]([O-])=O)-c2cccc(c2)C(F)(F)F)c1
Show InChI InChI=1S/C22H15F3N4O2S/c1-32-17-7-3-6-15(11-17)26-21-18-12-16(29(30)31)8-9-19(18)27-20(28-21)13-4-2-5-14(10-13)22(23,24)25/h2-12H,1H3,(H,26,27,28)
Affinity DataIC50: 101nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368331(CHEMBL4159327)
Show SMILES [O-][N+](=O)c1ccc2nc(nc(Nc3ccccc3)c2c1)-c1ccccc1
Show InChI InChI=1S/C20H14N4O2/c25-24(26)16-11-12-18-17(13-16)20(21-15-9-5-2-6-10-15)23-19(22-18)14-7-3-1-4-8-14/h1-13H,(H,21,22,23)
Affinity DataIC50: 106nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368332(CHEMBL4162699)
Show SMILES Oc1ccc(Nc2nc(nc3ccc(cc23)[N+]([O-])=O)-c2ccccc2)cc1O
Show InChI InChI=1S/C20H14N4O4/c25-17-9-6-13(10-18(17)26)21-20-15-11-14(24(27)28)7-8-16(15)22-19(23-20)12-4-2-1-3-5-12/h1-11,25-26H,(H,21,22,23)
Affinity DataIC50: 119nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50394045(CHEMBL2158554)
Show SMILES COc1ccc(Nc2nc(nc3ccccc23)-c2ccccc2)cc1OC
Show InChI InChI=1S/C22H19N3O2/c1-26-19-13-12-16(14-20(19)27-2)23-22-17-10-6-7-11-18(17)24-21(25-22)15-8-4-3-5-9-15/h3-14H,1-2H3,(H,23,24,25)
Affinity DataIC50: 152nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50305083(3-((3S,6S)-6-Isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,...)
Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](CCC(=O)OC(C)(C)C)NC4=O
Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1
Affinity DataIC50: 227nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368308(CHEMBL4169043)
Show SMILES COc1cccc(Nc2nc(nc3ccc(N)cc23)-c2cccnc2)c1
Show InChI InChI=1S/C20H17N5O/c1-26-16-6-2-5-15(11-16)23-20-17-10-14(21)7-8-18(17)24-19(25-20)13-4-3-9-22-12-13/h2-12H,21H2,1H3,(H,23,24,25)
Affinity DataIC50: 369nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368345(CHEMBL4176905)
Show SMILES COc1ccc(Nc2nc(nc3ccc(N)cc23)-c2cccnc2)cc1
Show InChI InChI=1S/C20H17N5O/c1-26-16-7-5-15(6-8-16)23-20-17-11-14(21)4-9-18(17)24-19(25-20)13-3-2-10-22-12-13/h2-12H,21H2,1H3,(H,23,24,25)
Affinity DataIC50: 646nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368439(CHEMBL4165609)
Show SMILES Nc1ccc2nc(nc(Nc3ccccc3)c2c1)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C21H15F3N4/c22-21(23,24)14-6-4-5-13(11-14)19-27-18-10-9-15(25)12-17(18)20(28-19)26-16-7-2-1-3-8-16/h1-12H,25H2,(H,26,27,28)
Affinity DataIC50: 726nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368399(CHEMBL4173540)
Show SMILES Nc1ccc2nc(nc(Nc3cccc(O)c3)c2c1)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C21H15F3N4O/c22-21(23,24)13-4-1-3-12(9-13)19-27-18-8-7-14(25)10-17(18)20(28-19)26-15-5-2-6-16(29)11-15/h1-11,29H,25H2,(H,26,27,28)
Affinity DataIC50: 799nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368344(CHEMBL4167361)
Show SMILES COc1cccc(Nc2nc(nc3ccc(N)cc23)-c2cccc(c2)C(F)(F)F)c1
Show InChI InChI=1S/C22H17F3N4O/c1-30-17-7-3-6-16(12-17)27-21-18-11-15(26)8-9-19(18)28-20(29-21)13-4-2-5-14(10-13)22(23,24)25/h2-12H,26H2,1H3,(H,27,28,29)
Affinity DataIC50: 835nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM69653(CHEMBL553677 | MLS001208244 | N,2-diphenyl-4-quina...)
Show SMILES N(c1ccccc1)c1nc(nc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C20H15N3/c1-3-9-15(10-4-1)19-22-18-14-8-7-13-17(18)20(23-19)21-16-11-5-2-6-12-16/h1-14H,(H,21,22,23)
Affinity DataIC50: 882nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368392(CHEMBL4166495)
Show SMILES OC(=O)c1cccc(Nc2nc(nc3ccc(cc23)[N+]([O-])=O)-c2ccccc2)c1
Show InChI InChI=1S/C21H14N4O4/c26-21(27)14-7-4-8-15(11-14)22-20-17-12-16(25(28)29)9-10-18(17)23-19(24-20)13-5-2-1-3-6-13/h1-12H,(H,26,27)(H,22,23,24)
Affinity DataIC50: 904nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368437(CHEMBL4171155)
Show SMILES COc1cccc(Nc2nc(nc3ccc(NC(=O)c4cccnc4)cc23)-c2cccnc2)c1
Show InChI InChI=1S/C26H20N6O2/c1-34-21-8-2-7-19(13-21)29-25-22-14-20(30-26(33)18-6-4-12-28-16-18)9-10-23(22)31-24(32-25)17-5-3-11-27-15-17/h2-16H,1H3,(H,30,33)(H,29,31,32)
Affinity DataIC50: 1.04E+3nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368337(CHEMBL4172412)
Show SMILES COc1cccc(Nc2nc(nc3ccc(NC(=O)c4cccc(c4)[N+]([O-])=O)cc23)-c2cccnc2)c1
Show InChI InChI=1S/C27H20N6O4/c1-37-22-9-3-7-19(14-22)29-26-23-15-20(30-27(34)17-5-2-8-21(13-17)33(35)36)10-11-24(23)31-25(32-26)18-6-4-12-28-16-18/h2-16H,1H3,(H,30,34)(H,29,31,32)
Affinity DataIC50: 1.15E+3nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368327(CHEMBL4161772)
Show SMILES COc1ccc(Nc2nc(nc3ccc(NC(=O)c4cccc(c4)[N+]([O-])=O)cc23)-c2cccnc2)cc1
Show InChI InChI=1S/C27H20N6O4/c1-37-22-10-7-19(8-11-22)29-26-23-15-20(30-27(34)17-4-2-6-21(14-17)33(35)36)9-12-24(23)31-25(32-26)18-5-3-13-28-16-18/h2-16H,1H3,(H,30,34)(H,29,31,32)
Affinity DataIC50: 1.62E+3nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368338(CHEMBL4165209)
Show SMILES COc1cccc(Nc2nc(nc3ccc(cc23)\N=C(/C)OC(C)=O)-c2cccnc2)c1
Show InChI InChI=1S/C24H21N5O3/c1-15(32-16(2)30)26-19-9-10-22-21(13-19)24(27-18-7-4-8-20(12-18)31-3)29-23(28-22)17-6-5-11-25-14-17/h4-14H,1-3H3,(H,27,28,29)/b26-15+
Affinity DataIC50: 5.31E+3nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accu...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368349(CHEMBL4172752)
Show SMILES COc1cccc(c1)-c1nc(Nc2cccc(F)c2)c2cc(ccc2n1)[N+]([O-])=O
Show InChI InChI=1S/C21H15FN4O3/c1-29-17-7-2-4-13(10-17)20-24-19-9-8-16(26(27)28)12-18(19)21(25-20)23-15-6-3-5-14(22)11-15/h2-12H,1H3,(H,23,24,25)
Affinity DataEC50:  51nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells overexpressing BCRP assessed as enhancement of SN-38-induced cytotoxicity in...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368389(CHEMBL4174412)
Show SMILES COc1cccc(Nc2nc(nc3ccc(cc23)[N+]([O-])=O)-c2cccnc2)c1
Show InChI InChI=1S/C20H15N5O3/c1-28-16-6-2-5-14(10-16)22-20-17-11-15(25(26)27)7-8-18(17)23-19(24-20)13-4-3-9-21-12-13/h2-12H,1H3,(H,22,23,24)
Affinity DataEC50:  690nMAssay Description:Activation of ATPase activity of ABCG2 (unknown origin) expressed in High Five insect cell membranes by ascorbic acid ammonia molybdate reaction base...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368349(CHEMBL4172752)
Show SMILES COc1cccc(c1)-c1nc(Nc2cccc(F)c2)c2cc(ccc2n1)[N+]([O-])=O
Show InChI InChI=1S/C21H15FN4O3/c1-29-17-7-2-4-13(10-17)20-24-19-9-8-16(26(27)28)12-18(19)21(25-20)23-15-6-3-5-14(22)11-15/h2-12H,1H3,(H,23,24,25)
Affinity DataEC50:  20nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells assessed as enhancement of MX-induced cytotoxicity at 1 uM incubated for 72 ...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368364(CHEMBL4159686)
Show SMILES [O-][N+](=O)c1ccc2nc(nc(Nc3cccc(c3)C#N)c2c1)-c1ccncc1
Show InChI InChI=1S/C20H12N6O2/c21-12-13-2-1-3-15(10-13)23-20-17-11-16(26(27)28)4-5-18(17)24-19(25-20)14-6-8-22-9-7-14/h1-11H,(H,23,24,25)
Affinity DataEC50:  48nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells overexpressing BCRP assessed as enhancement of SN-38-induced cytotoxicity in...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368344(CHEMBL4167361)
Show SMILES COc1cccc(Nc2nc(nc3ccc(N)cc23)-c2cccc(c2)C(F)(F)F)c1
Show InChI InChI=1S/C22H17F3N4O/c1-30-17-7-3-6-16(12-17)27-21-18-11-15(26)8-9-19(18)28-20(29-21)13-4-2-5-14(10-13)22(23,24)25/h2-12H,26H2,1H3,(H,27,28,29)
Affinity DataEC50:  1.23E+3nMAssay Description:Activation of ATPase activity of ABCG2 (unknown origin) expressed in High Five insect cell membranes by ascorbic acid ammonia molybdate reaction base...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368353(CHEMBL4166754)
Show SMILES Oc1ccc(Nc2nc(nc3ccc(cc23)[N+]([O-])=O)-c2cccc(c2)C(F)(F)F)cc1[N+]([O-])=O
Show InChI InChI=1S/C21H12F3N5O5/c22-21(23,24)12-3-1-2-11(8-12)19-26-16-6-5-14(28(31)32)10-15(16)20(27-19)25-13-4-7-18(30)17(9-13)29(33)34/h1-10,30H,(H,25,26,27)
Affinity DataEC50:  57nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells overexpressing BCRP assessed as enhancement of SN-38-induced cytotoxicity in...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368396(CHEMBL4164155)
Show SMILES COc1ccc(Nc2nc(nc3ccc(cc23)[N+]([O-])=O)-c2ccncc2)cc1
Show InChI InChI=1S/C20H15N5O3/c1-28-16-5-2-14(3-6-16)22-20-17-12-15(25(26)27)4-7-18(17)23-19(24-20)13-8-10-21-11-9-13/h2-12H,1H3,(H,22,23,24)
Affinity DataEC50:  71nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells overexpressing BCRP assessed as enhancement of SN-38-induced cytotoxicity in...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368398(CHEMBL4163063)
Show SMILES Oc1ccc(Nc2nc(nc3ccc(cc23)[N+]([O-])=O)-c2ccccc2)cc1[N+]([O-])=O
Show InChI InChI=1S/C20H13N5O5/c26-18-9-6-13(10-17(18)25(29)30)21-20-15-11-14(24(27)28)7-8-16(15)22-19(23-20)12-4-2-1-3-5-12/h1-11,26H,(H,21,22,23)
Affinity DataEC50:  34nMAssay Description:Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells overexpressing BCRP assessed as enhancement of SN-38-induced cytotoxicity in...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50368397(CHEMBL4163310)
Show SMILES COc1cccc(c1)-c1nc(Nc2ccc(cc2)C#N)c2cc(ccc2n1)[N+]([O-])=O
Show InChI InChI=1S/C22H15N5O3/c1-30-18-4-2-3-15(11-18)21-25-20-10-9-17(27(28)29)12-19(20)22(26-21)24-16-7-5-14(13-23)6-8-16/h2-12H,1H3,(H,24,25,26)
Affinity DataEC50:  10nMAssay Description:Activation of ATPase activity of ABCG2 (unknown origin) expressed in High Five insect cell membranes by ascorbic acid ammonia molybdate reaction base...More data for this Ligand-Target Pair
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