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BDBM50085040 CHEMBL278994::L-796449::{3-Chloro-4-[3-(3-phenyl-7-propyl-benzofuran-6-yloxy)-propylsulfanyl]-phenyl}-acetic acid::{3-Chloro-4-[3-(3-phenyl-7-propyl-benzofuran-6-yloxy)-propylsulfanyl]-phenyl}-acetic acid(L-796449)

SMILES: CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc2c(coc12)-c1ccccc1

InChI Key: InChIKey=KAPDPGZDHUCILF-UHFFFAOYSA-N

Data: 7 IC50  10 EC50

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 17 hits for monomerid = 50085040   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50085040
PNG
(CHEMBL278994 | L-796449 | {3-Chloro-4-[3-(3-phenyl...)
Show SMILES CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc2c(coc12)-c1ccccc1
Show InChI InChI=1S/C28H27ClO4S/c1-2-7-22-25(12-11-21-23(18-33-28(21)22)20-8-4-3-5-9-20)32-14-6-15-34-26-13-10-19(16-24(26)29)17-27(30)31/h3-5,8-13,16,18H,2,6-7,14-15,17H2,1H3,(H,30,31)
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n/an/an/an/a 6n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Transcriptional activation by human PPAR delta


Bioorg Med Chem Lett 13: 1277-80 (2003)


Article DOI: 10.1016/s0960-894x(03)00115-x
BindingDB Entry DOI: 10.7270/Q2PC31R1
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50085040
PNG
(CHEMBL278994 | L-796449 | {3-Chloro-4-[3-(3-phenyl...)
Show SMILES CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc2c(coc12)-c1ccccc1
Show InChI InChI=1S/C28H27ClO4S/c1-2-7-22-25(12-11-21-23(18-33-28(21)22)20-8-4-3-5-9-20)32-14-6-15-34-26-13-10-19(16-24(26)29)17-27(30)31/h3-5,8-13,16,18H,2,6-7,14-15,17H2,1H3,(H,30,31)
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n/an/a 94.0n/an/an/an/an/an/a



Universidad Nacional Aut£noma de M£xico

Curated by ChEMBL


Assay Description
Agonist activity at PPARgamma


Bioorg Med Chem 20: 3523-32 (2012)


Article DOI: 10.1016/j.bmc.2012.04.005
BindingDB Entry DOI: 10.7270/Q2MP54B4
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Mus musculus)
BDBM50085040
PNG
(CHEMBL278994 | L-796449 | {3-Chloro-4-[3-(3-phenyl...)
Show SMILES CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc2c(coc12)-c1ccccc1
Show InChI InChI=1S/C28H27ClO4S/c1-2-7-22-25(12-11-21-23(18-33-28(21)22)20-8-4-3-5-9-20)32-14-6-15-34-26-13-10-19(16-24(26)29)17-27(30)31/h3-5,8-13,16,18H,2,6-7,14-15,17H2,1H3,(H,30,31)
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n/an/an/an/a 23n/an/an/an/a



Glaxo Wellcome Research & Development

Curated by ChEMBL


Assay Description
Agonist activity for murine PPAR delta receptor in transcriptional activation assay


J Med Chem 43: 527-50 (2000)


Article DOI: 10.1021/jm990554g
BindingDB Entry DOI: 10.7270/Q2H994DT
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50085040
PNG
(CHEMBL278994 | L-796449 | {3-Chloro-4-[3-(3-phenyl...)
Show SMILES CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc2c(coc12)-c1ccccc1
Show InChI InChI=1S/C28H27ClO4S/c1-2-7-22-25(12-11-21-23(18-33-28(21)22)20-8-4-3-5-9-20)32-14-6-15-34-26-13-10-19(16-24(26)29)17-27(30)31/h3-5,8-13,16,18H,2,6-7,14-15,17H2,1H3,(H,30,31)
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n/an/an/an/a 7.90n/an/an/an/a



Glaxo Wellcome Research & Development

Curated by ChEMBL


Assay Description
Agonist activity for Human PPAR delta receptor in transcriptional activation assay


J Med Chem 43: 527-50 (2000)


Article DOI: 10.1021/jm990554g
BindingDB Entry DOI: 10.7270/Q2H994DT
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50085040
PNG
(CHEMBL278994 | L-796449 | {3-Chloro-4-[3-(3-phenyl...)
Show SMILES CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc2c(coc12)-c1ccccc1
Show InChI InChI=1S/C28H27ClO4S/c1-2-7-22-25(12-11-21-23(18-33-28(21)22)20-8-4-3-5-9-20)32-14-6-15-34-26-13-10-19(16-24(26)29)17-27(30)31/h3-5,8-13,16,18H,2,6-7,14-15,17H2,1H3,(H,30,31)
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n/an/an/an/a 5.20n/an/an/an/a



Glaxo Wellcome Research & Development

Curated by ChEMBL


Assay Description
Agonist activity for Human PPAR gamma receptor in transcriptional activation assay


J Med Chem 43: 527-50 (2000)


Article DOI: 10.1021/jm990554g
BindingDB Entry DOI: 10.7270/Q2H994DT
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Mus musculus)
BDBM50085040
PNG
(CHEMBL278994 | L-796449 | {3-Chloro-4-[3-(3-phenyl...)
Show SMILES CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc2c(coc12)-c1ccccc1
Show InChI InChI=1S/C28H27ClO4S/c1-2-7-22-25(12-11-21-23(18-33-28(21)22)20-8-4-3-5-9-20)32-14-6-15-34-26-13-10-19(16-24(26)29)17-27(30)31/h3-5,8-13,16,18H,2,6-7,14-15,17H2,1H3,(H,30,31)
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n/an/an/an/a 7.60E+3n/an/an/an/a



Glaxo Wellcome Research & Development

Curated by ChEMBL


Assay Description
Agonist activity for murine PPAR alpha receptor in transcriptional activation assay


J Med Chem 43: 527-50 (2000)


Article DOI: 10.1021/jm990554g
BindingDB Entry DOI: 10.7270/Q2H994DT
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Mus musculus)
BDBM50085040
PNG
(CHEMBL278994 | L-796449 | {3-Chloro-4-[3-(3-phenyl...)
Show SMILES CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc2c(coc12)-c1ccccc1
Show InChI InChI=1S/C28H27ClO4S/c1-2-7-22-25(12-11-21-23(18-33-28(21)22)20-8-4-3-5-9-20)32-14-6-15-34-26-13-10-19(16-24(26)29)17-27(30)31/h3-5,8-13,16,18H,2,6-7,14-15,17H2,1H3,(H,30,31)
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n/an/an/an/a 10n/an/an/an/a



Glaxo Wellcome Research & Development

Curated by ChEMBL


Assay Description
Agonist activity for murine PPAR gamma receptor in transcriptional activation assay


J Med Chem 43: 527-50 (2000)


Article DOI: 10.1021/jm990554g
BindingDB Entry DOI: 10.7270/Q2H994DT
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50085040
PNG
(CHEMBL278994 | L-796449 | {3-Chloro-4-[3-(3-phenyl...)
Show SMILES CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc2c(coc12)-c1ccccc1
Show InChI InChI=1S/C28H27ClO4S/c1-2-7-22-25(12-11-21-23(18-33-28(21)22)20-8-4-3-5-9-20)32-14-6-15-34-26-13-10-19(16-24(26)29)17-27(30)31/h3-5,8-13,16,18H,2,6-7,14-15,17H2,1H3,(H,30,31)
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n/an/a 54n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity for human PPAR alpha in SPA


Bioorg Med Chem Lett 13: 1277-80 (2003)


Article DOI: 10.1016/s0960-894x(03)00115-x
BindingDB Entry DOI: 10.7270/Q2PC31R1
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50085040
PNG
(CHEMBL278994 | L-796449 | {3-Chloro-4-[3-(3-phenyl...)
Show SMILES CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc2c(coc12)-c1ccccc1
Show InChI InChI=1S/C28H27ClO4S/c1-2-7-22-25(12-11-21-23(18-33-28(21)22)20-8-4-3-5-9-20)32-14-6-15-34-26-13-10-19(16-24(26)29)17-27(30)31/h3-5,8-13,16,18H,2,6-7,14-15,17H2,1H3,(H,30,31)
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n/an/a 94n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity for human PPAR gamma in SPA


Bioorg Med Chem Lett 13: 1277-80 (2003)


Article DOI: 10.1016/s0960-894x(03)00115-x
BindingDB Entry DOI: 10.7270/Q2PC31R1
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50085040
PNG
(CHEMBL278994 | L-796449 | {3-Chloro-4-[3-(3-phenyl...)
Show SMILES CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc2c(coc12)-c1ccccc1
Show InChI InChI=1S/C28H27ClO4S/c1-2-7-22-25(12-11-21-23(18-33-28(21)22)20-8-4-3-5-9-20)32-14-6-15-34-26-13-10-19(16-24(26)29)17-27(30)31/h3-5,8-13,16,18H,2,6-7,14-15,17H2,1H3,(H,30,31)
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n/an/a 6n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity for human PPAR alpha in SPA


Bioorg Med Chem Lett 13: 1277-80 (2003)


Article DOI: 10.1016/s0960-894x(03)00115-x
BindingDB Entry DOI: 10.7270/Q2PC31R1
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50085040
PNG
(CHEMBL278994 | L-796449 | {3-Chloro-4-[3-(3-phenyl...)
Show SMILES CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc2c(coc12)-c1ccccc1
Show InChI InChI=1S/C28H27ClO4S/c1-2-7-22-25(12-11-21-23(18-33-28(21)22)20-8-4-3-5-9-20)32-14-6-15-34-26-13-10-19(16-24(26)29)17-27(30)31/h3-5,8-13,16,18H,2,6-7,14-15,17H2,1H3,(H,30,31)
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n/an/an/an/a 9n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Transcriptional activation by human PPAR gamma


Bioorg Med Chem Lett 13: 1277-80 (2003)


Article DOI: 10.1016/s0960-894x(03)00115-x
BindingDB Entry DOI: 10.7270/Q2PC31R1
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50085040
PNG
(CHEMBL278994 | L-796449 | {3-Chloro-4-[3-(3-phenyl...)
Show SMILES CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc2c(coc12)-c1ccccc1
Show InChI InChI=1S/C28H27ClO4S/c1-2-7-22-25(12-11-21-23(18-33-28(21)22)20-8-4-3-5-9-20)32-14-6-15-34-26-13-10-19(16-24(26)29)17-27(30)31/h3-5,8-13,16,18H,2,6-7,14-15,17H2,1H3,(H,30,31)
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n/an/an/an/a 18n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Transcriptional activation by human PPAR gamma


Bioorg Med Chem Lett 13: 1277-80 (2003)


Article DOI: 10.1016/s0960-894x(03)00115-x
BindingDB Entry DOI: 10.7270/Q2PC31R1
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50085040
PNG
(CHEMBL278994 | L-796449 | {3-Chloro-4-[3-(3-phenyl...)
Show SMILES CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc2c(coc12)-c1ccccc1
Show InChI InChI=1S/C28H27ClO4S/c1-2-7-22-25(12-11-21-23(18-33-28(21)22)20-8-4-3-5-9-20)32-14-6-15-34-26-13-10-19(16-24(26)29)17-27(30)31/h3-5,8-13,16,18H,2,6-7,14-15,17H2,1H3,(H,30,31)
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n/an/a 94n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Displacement of radio-labeled full agonist from PPARgamma receptor


Eur J Med Chem 46: 2513-29 (2011)


Article DOI: 10.1016/j.ejmech.2011.03.040
BindingDB Entry DOI: 10.7270/Q2K35V05
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50085040
PNG
(CHEMBL278994 | L-796449 | {3-Chloro-4-[3-(3-phenyl...)
Show SMILES CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc2c(coc12)-c1ccccc1
Show InChI InChI=1S/C28H27ClO4S/c1-2-7-22-25(12-11-21-23(18-33-28(21)22)20-8-4-3-5-9-20)32-14-6-15-34-26-13-10-19(16-24(26)29)17-27(30)31/h3-5,8-13,16,18H,2,6-7,14-15,17H2,1H3,(H,30,31)
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n/an/an/an/a 7.90n/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Binding affinity at human GST-tagged PPARdelta ligand binding domain after 1 hr by time-resolved FRET analysis


Eur J Med Chem 53: 190-202 (2012)


Article DOI: 10.1016/j.ejmech.2012.03.055
BindingDB Entry DOI: 10.7270/Q2JW8FX2
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50085040
PNG
(CHEMBL278994 | L-796449 | {3-Chloro-4-[3-(3-phenyl...)
Show SMILES CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc2c(coc12)-c1ccccc1
Show InChI InChI=1S/C28H27ClO4S/c1-2-7-22-25(12-11-21-23(18-33-28(21)22)20-8-4-3-5-9-20)32-14-6-15-34-26-13-10-19(16-24(26)29)17-27(30)31/h3-5,8-13,16,18H,2,6-7,14-15,17H2,1H3,(H,30,31)
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n/an/a 54.0n/an/an/an/an/an/a



Universidad Nacional Aut£noma de M£xico

Curated by ChEMBL


Assay Description
Agonist activity at PPARalpha


Bioorg Med Chem 20: 3523-32 (2012)


Article DOI: 10.1016/j.bmc.2012.04.005
BindingDB Entry DOI: 10.7270/Q2MP54B4
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50085040
PNG
(CHEMBL278994 | L-796449 | {3-Chloro-4-[3-(3-phenyl...)
Show SMILES CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc2c(coc12)-c1ccccc1
Show InChI InChI=1S/C28H27ClO4S/c1-2-7-22-25(12-11-21-23(18-33-28(21)22)20-8-4-3-5-9-20)32-14-6-15-34-26-13-10-19(16-24(26)29)17-27(30)31/h3-5,8-13,16,18H,2,6-7,14-15,17H2,1H3,(H,30,31)
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n/an/a 6n/an/an/an/an/an/a



Universidad Nacional Aut£noma de M£xico

Curated by ChEMBL


Assay Description
Agonist activity at PPARdelta


Bioorg Med Chem 20: 3523-32 (2012)


Article DOI: 10.1016/j.bmc.2012.04.005
BindingDB Entry DOI: 10.7270/Q2MP54B4
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50085040
PNG
(CHEMBL278994 | L-796449 | {3-Chloro-4-[3-(3-phenyl...)
Show SMILES CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc2c(coc12)-c1ccccc1
Show InChI InChI=1S/C28H27ClO4S/c1-2-7-22-25(12-11-21-23(18-33-28(21)22)20-8-4-3-5-9-20)32-14-6-15-34-26-13-10-19(16-24(26)29)17-27(30)31/h3-5,8-13,16,18H,2,6-7,14-15,17H2,1H3,(H,30,31)
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n/an/an/an/a 4.10n/an/an/an/a



Glaxo Wellcome Research & Development

Curated by ChEMBL


Assay Description
Agonist activity for Human PPAR alpha receptor in transcriptional activation assay


J Med Chem 43: 527-50 (2000)


Article DOI: 10.1021/jm990554g
BindingDB Entry DOI: 10.7270/Q2H994DT
More data for this
Ligand-Target Pair