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BDBM24560 2-({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidin-2-yl}sulfanyl)octanoic acid::CHEMBL518038::Pirinixic acid-based compound, 6a

SMILES: CCCCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(O)=O

InChI Key: InChIKey=HVJBWTVMRIOTEL-UHFFFAOYSA-N

Data: 10 IC50  4 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 14 hits for monomerid = 24560   
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
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM24560
PNG
(2-({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidi...)
Show SMILES CCCCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(O)=O
Show InChI InChI=1S/C20H26ClN3O2S/c1-4-5-6-7-11-16(19(25)26)27-20-23-17(21)12-18(24-20)22-15-10-8-9-13(2)14(15)3/h8-10,12,16H,4-7,11H2,1-3H3,(H,25,26)(H,22,23,24)
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n/an/an/an/a 4.10E+3n/an/a7.437



Eberhard-Karls-University Tuebingen



Assay Description
For assays of intact cells, 5000,000 freshly isolated PMNL cells were resuspended in PGC buffer. After preincubation with the test compounds for 15 m...


J Med Chem 51: 5449-53 (2008)


Article DOI: 10.1021/jm800588x
BindingDB Entry DOI: 10.7270/Q2SN077B
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM24560
PNG
(2-({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidi...)
Show SMILES CCCCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(O)=O
Show InChI InChI=1S/C20H26ClN3O2S/c1-4-5-6-7-11-16(19(25)26)27-20-23-17(21)12-18(24-20)22-15-10-8-9-13(2)14(15)3/h8-10,12,16H,4-7,11H2,1-3H3,(H,25,26)(H,22,23,24)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Activation of human PPARalpha ligand binding domain expressed in COS7 cells by luciferase reporter gene assay


Bioorg Med Chem Lett 24: 3757-63 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.077
BindingDB Entry DOI: 10.7270/Q27W6DTR
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM24560
PNG
(2-({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidi...)
Show SMILES CCCCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(O)=O
Show InChI InChI=1S/C20H26ClN3O2S/c1-4-5-6-7-11-16(19(25)26)27-20-23-17(21)12-18(24-20)22-15-10-8-9-13(2)14(15)3/h8-10,12,16H,4-7,11H2,1-3H3,(H,25,26)(H,22,23,24)
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n/an/a 3.60E+3n/an/an/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Activation of human PPARgamma ligand binding domain expressed in COS7 cells by luciferase reporter gene assay


Bioorg Med Chem Lett 24: 3757-63 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.077
BindingDB Entry DOI: 10.7270/Q27W6DTR
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM24560
PNG
(2-({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidi...)
Show SMILES CCCCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(O)=O
Show InChI InChI=1S/C20H26ClN3O2S/c1-4-5-6-7-11-16(19(25)26)27-20-23-17(21)12-18(24-20)22-15-10-8-9-13(2)14(15)3/h8-10,12,16H,4-7,11H2,1-3H3,(H,25,26)(H,22,23,24)
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n/an/an/an/a 1.00E+3n/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at wild-type human PPARalpha LBD expressed in COS7 cells after 12 hrs by Dual-Glo luciferase assay


Bioorg Med Chem Lett 24: 4048-52 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.058
BindingDB Entry DOI: 10.7270/Q2ZK5J9Q
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM24560
PNG
(2-({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidi...)
Show SMILES CCCCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(O)=O
Show InChI InChI=1S/C20H26ClN3O2S/c1-4-5-6-7-11-16(19(25)26)27-20-23-17(21)12-18(24-20)22-15-10-8-9-13(2)14(15)3/h8-10,12,16H,4-7,11H2,1-3H3,(H,25,26)(H,22,23,24)
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n/an/an/an/a 3.60E+3n/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human PPARgamma LBD expressed in COS7 cells after 12 hrs by Dual-Glo luciferase assay


Bioorg Med Chem Lett 24: 4048-52 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.058
BindingDB Entry DOI: 10.7270/Q2ZK5J9Q
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM24560
PNG
(2-({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidi...)
Show SMILES CCCCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(O)=O
Show InChI InChI=1S/C20H26ClN3O2S/c1-4-5-6-7-11-16(19(25)26)27-20-23-17(21)12-18(24-20)22-15-10-8-9-13(2)14(15)3/h8-10,12,16H,4-7,11H2,1-3H3,(H,25,26)(H,22,23,24)
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n/an/an/an/a 3.60E+3n/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Transactivation of human PPARgamma LBD expressed in african green monkey Cos7 cells co-transfected with fused GAL4-DBD after 14 hrs by Dual-Glo Lucif...


Bioorg Med Chem Lett 20: 2469-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.008
BindingDB Entry DOI: 10.7270/Q25B02MH
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM24560
PNG
(2-({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidi...)
Show SMILES CCCCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(O)=O
Show InChI InChI=1S/C20H26ClN3O2S/c1-4-5-6-7-11-16(19(25)26)27-20-23-17(21)12-18(24-20)22-15-10-8-9-13(2)14(15)3/h8-10,12,16H,4-7,11H2,1-3H3,(H,25,26)(H,22,23,24)
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n/an/a>10n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2


J Med Chem 51: 8068-76 (2008)


Article DOI: 10.1021/jm801085s
BindingDB Entry DOI: 10.7270/Q2639QN4
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM24560
PNG
(2-({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidi...)
Show SMILES CCCCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(O)=O
Show InChI InChI=1S/C20H26ClN3O2S/c1-4-5-6-7-11-16(19(25)26)27-20-23-17(21)12-18(24-20)22-15-10-8-9-13(2)14(15)3/h8-10,12,16H,4-7,11H2,1-3H3,(H,25,26)(H,22,23,24)
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n/an/a 4.10E+3n/an/an/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes


J Med Chem 56: 9031-44 (2013)


Article DOI: 10.1021/jm401557w
BindingDB Entry DOI: 10.7270/Q24B32R4
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM24560
PNG
(2-({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidi...)
Show SMILES CCCCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(O)=O
Show InChI InChI=1S/C20H26ClN3O2S/c1-4-5-6-7-11-16(19(25)26)27-20-23-17(21)12-18(24-20)22-15-10-8-9-13(2)14(15)3/h8-10,12,16H,4-7,11H2,1-3H3,(H,25,26)(H,22,23,24)
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n/an/a 3.90E+3n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of PGES1 in human A549 cell microsome assessed as PGE2 formation by cell-free assay


J Med Chem 51: 8068-76 (2008)


Article DOI: 10.1021/jm801085s
BindingDB Entry DOI: 10.7270/Q2639QN4
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM24560
PNG
(2-({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidi...)
Show SMILES CCCCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(O)=O
Show InChI InChI=1S/C20H26ClN3O2S/c1-4-5-6-7-11-16(19(25)26)27-20-23-17(21)12-18(24-20)22-15-10-8-9-13(2)14(15)3/h8-10,12,16H,4-7,11H2,1-3H3,(H,25,26)(H,22,23,24)
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n/an/a 6.50E+3n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LO expressed in Escherichia coli by cell-free assay


J Med Chem 51: 8068-76 (2008)


Article DOI: 10.1021/jm801085s
BindingDB Entry DOI: 10.7270/Q2639QN4
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM24560
PNG
(2-({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidi...)
Show SMILES CCCCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(O)=O
Show InChI InChI=1S/C20H26ClN3O2S/c1-4-5-6-7-11-16(19(25)26)27-20-23-17(21)12-18(24-20)22-15-10-8-9-13(2)14(15)3/h8-10,12,16H,4-7,11H2,1-3H3,(H,25,26)(H,22,23,24)
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n/an/a 4.10E+3n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of 5-LO in PMNL cells


J Med Chem 51: 8068-76 (2008)


Article DOI: 10.1021/jm801085s
BindingDB Entry DOI: 10.7270/Q2639QN4
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM24560
PNG
(2-({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidi...)
Show SMILES CCCCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(O)=O
Show InChI InChI=1S/C20H26ClN3O2S/c1-4-5-6-7-11-16(19(25)26)27-20-23-17(21)12-18(24-20)22-15-10-8-9-13(2)14(15)3/h8-10,12,16H,4-7,11H2,1-3H3,(H,25,26)(H,22,23,24)
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n/an/a 1.20E+4n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in human A549 cells assessed as inhibition of IL-1-beta-induced PGE2 formation by cell-intact assay


J Med Chem 51: 8068-76 (2008)


Article DOI: 10.1021/jm801085s
BindingDB Entry DOI: 10.7270/Q2639QN4
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM24560
PNG
(2-({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidi...)
Show SMILES CCCCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(O)=O
Show InChI InChI=1S/C20H26ClN3O2S/c1-4-5-6-7-11-16(19(25)26)27-20-23-17(21)12-18(24-20)22-15-10-8-9-13(2)14(15)3/h8-10,12,16H,4-7,11H2,1-3H3,(H,25,26)(H,22,23,24)
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n/an/a>10n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


J Med Chem 51: 8068-76 (2008)


Article DOI: 10.1021/jm801085s
BindingDB Entry DOI: 10.7270/Q2639QN4
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM24560
PNG
(2-({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidi...)
Show SMILES CCCCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(O)=O
Show InChI InChI=1S/C20H26ClN3O2S/c1-4-5-6-7-11-16(19(25)26)27-20-23-17(21)12-18(24-20)22-15-10-8-9-13(2)14(15)3/h8-10,12,16H,4-7,11H2,1-3H3,(H,25,26)(H,22,23,24)
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n/an/a 3.90E+3n/an/an/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in A23187-stimulated human polymorphonuclear leukocytes using arachidonic acid as substrate incubated 15 mins prior to s...


J Med Chem 56: 9031-44 (2013)


Article DOI: 10.1021/jm401557w
BindingDB Entry DOI: 10.7270/Q24B32R4
More data for this
Ligand-Target Pair