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BDBM50293015 CHEMBL502503::Methyl 4-((4-(2-(6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl)phenyl)amino-carbonyl)-2-(quinoline-2-carbonylamino)benzoate

SMILES: COC(=O)c1ccc(cc1NC(=O)c1ccc2ccccc2n1)C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1

InChI Key: InChIKey=FCDNRJDHYPWDHC-UHFFFAOYSA-N

Data: 7 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50293015   
Target/Host
(Institution)
LigandTarget/Host
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 1


(Homo sapiens (Human))
BDBM50293015
PNG
(CHEMBL502503 | Methyl 4-((4-(2-(6,7-Dimethoxy-1,2,...)
Show SMILES COC(=O)c1ccc(cc1NC(=O)c1ccc2ccccc2n1)C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
Show InChI InChI=1S/C38H36N4O6/c1-46-34-21-26-17-19-42(23-28(26)22-35(34)47-2)18-16-24-8-12-29(13-9-24)39-36(43)27-10-14-30(38(45)48-3)33(20-27)41-37(44)32-15-11-25-6-4-5-7-31(25)40-32/h4-15,20-22H,16-19,23H2,1-3H3,(H,39,43)(H,41,44)
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n/an/a>2.90E+4n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 expressed in Kb-V1 cells after 10 mins by calcein-AM assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50293015
PNG
(CHEMBL502503 | Methyl 4-((4-(2-(6,7-Dimethoxy-1,2,...)
Show SMILES COC(=O)c1ccc(cc1NC(=O)c1ccc2ccccc2n1)C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
Show InChI InChI=1S/C38H36N4O6/c1-46-34-21-26-17-19-42(23-28(26)22-35(34)47-2)18-16-24-8-12-29(13-9-24)39-36(43)27-10-14-30(38(45)48-3)33(20-27)41-37(44)32-15-11-25-6-4-5-7-31(25)40-32/h4-15,20-22H,16-19,23H2,1-3H3,(H,39,43)(H,41,44)
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n/an/a 59n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 expressed in human MCF7/Topo cells by Hoechst microplate assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50293015
PNG
(CHEMBL502503 | Methyl 4-((4-(2-(6,7-Dimethoxy-1,2,...)
Show SMILES COC(=O)c1ccc(cc1NC(=O)c1ccc2ccccc2n1)C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
Show InChI InChI=1S/C38H36N4O6/c1-46-34-21-26-17-19-42(23-28(26)22-35(34)47-2)18-16-24-8-12-29(13-9-24)39-36(43)27-10-14-30(38(45)48-3)33(20-27)41-37(44)32-15-11-25-6-4-5-7-31(25)40-32/h4-15,20-22H,16-19,23H2,1-3H3,(H,39,43)(H,41,44)
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n/an/a 65n/an/an/an/an/an/a



Institute of Organic Chemistry, University of Regensburg , D-93040 Regensburg, Germany ; Departamento de Química, Universidad Nacional de Colombia , Bogotá D.C., Colombia.

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 in human MCF7/Topo cells after 2 hrs by Hoechst 33342 microplate assay


ACS Med Chem Lett 4: 393-6 (2013)


Article DOI: 10.1021/ml4000832
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50293015
PNG
(CHEMBL502503 | Methyl 4-((4-(2-(6,7-Dimethoxy-1,2,...)
Show SMILES COC(=O)c1ccc(cc1NC(=O)c1ccc2ccccc2n1)C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
Show InChI InChI=1S/C38H36N4O6/c1-46-34-21-26-17-19-42(23-28(26)22-35(34)47-2)18-16-24-8-12-29(13-9-24)39-36(43)27-10-14-30(38(45)48-3)33(20-27)41-37(44)32-15-11-25-6-4-5-7-31(25)40-32/h4-15,20-22H,16-19,23H2,1-3H3,(H,39,43)(H,41,44)
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n/an/a>2.90E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 overexpressed in human KBv1 cells by flow cytometric-based calcein-AM efflux assay


J Med Chem 52: 1190-7 (2009)


Article DOI: 10.1021/jm8013822
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50293015
PNG
(CHEMBL502503 | Methyl 4-((4-(2-(6,7-Dimethoxy-1,2,...)
Show SMILES COC(=O)c1ccc(cc1NC(=O)c1ccc2ccccc2n1)C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
Show InChI InChI=1S/C38H36N4O6/c1-46-34-21-26-17-19-42(23-28(26)22-35(34)47-2)18-16-24-8-12-29(13-9-24)39-36(43)27-10-14-30(38(45)48-3)33(20-27)41-37(44)32-15-11-25-6-4-5-7-31(25)40-32/h4-15,20-22H,16-19,23H2,1-3H3,(H,39,43)(H,41,44)
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n/an/a 60n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay


J Med Chem 52: 1190-7 (2009)


Article DOI: 10.1021/jm8013822
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 2 (MRP2)


(Homo sapiens (Human))
BDBM50293015
PNG
(CHEMBL502503 | Methyl 4-((4-(2-(6,7-Dimethoxy-1,2,...)
Show SMILES COC(=O)c1ccc(cc1NC(=O)c1ccc2ccccc2n1)C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
Show InChI InChI=1S/C38H36N4O6/c1-46-34-21-26-17-19-42(23-28(26)22-35(34)47-2)18-16-24-8-12-29(13-9-24)39-36(43)27-10-14-30(38(45)48-3)33(20-27)41-37(44)32-15-11-25-6-4-5-7-31(25)40-32/h4-15,20-22H,16-19,23H2,1-3H3,(H,39,43)(H,41,44)
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antibodypedia
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UniChem
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n/an/a>2.00E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCC2 overexpressed in MDCK cells at 100 uM by flow cytometric-based chloromethylfluorescein-diacetate accumulation assay


J Med Chem 52: 1190-7 (2009)


Article DOI: 10.1021/jm8013822
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50293015
PNG
(CHEMBL502503 | Methyl 4-((4-(2-(6,7-Dimethoxy-1,2,...)
Show SMILES COC(=O)c1ccc(cc1NC(=O)c1ccc2ccccc2n1)C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
Show InChI InChI=1S/C38H36N4O6/c1-46-34-21-26-17-19-42(23-28(26)22-35(34)47-2)18-16-24-8-12-29(13-9-24)39-36(43)27-10-14-30(38(45)48-3)33(20-27)41-37(44)32-15-11-25-6-4-5-7-31(25)40-32/h4-15,20-22H,16-19,23H2,1-3H3,(H,39,43)(H,41,44)
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a>2.90E+4n/an/an/an/an/an/a



Institute of Organic Chemistry, University of Regensburg , D-93040 Regensburg, Germany ; Departamento de Química, Universidad Nacional de Colombia , Bogotá D.C., Colombia.

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human KBV1 cells after 10 mins by flow cytometric calcein-AM assay


ACS Med Chem Lett 4: 393-6 (2013)


Article DOI: 10.1021/ml4000832
More data for this
Ligand-Target Pair