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BDBM50054601 5-Methyl-N-(4-(trifluoromethyl)phenyl)-4-isoxazolecarboxamide::5-Methylisoxazole-4-carboxylic acid (4-trifluoromethyl)anilide::5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide::Arava (TN)::CHEMBL960::LEFLUNOMIDE::alpha,alpha,alpha-Trifluoro-5-methyl-4-isoxazolecarboxy-p-toluidide

SMILES: Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F

InChI Key: InChIKey=VHOGYURTWQBHIL-UHFFFAOYSA-N

Data: 13 IC50  1 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 = 50054601   
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
matrix metalloproteinase 1


(Homo sapiens (Human))
BDBM50054601
PNG
(5-Methyl-N-(4-(trifluoromethyl)phenyl)-4-isoxazole...)
Show SMILES Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)
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n/an/an/an/a 5.65E+3n/an/an/an/a



Sanford-Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2154FGT
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50054601
PNG
(5-Methyl-N-(4-(trifluoromethyl)phenyl)-4-isoxazole...)
Show SMILES Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Immunosuppressive activity of the compound expressed as ability to inhibit human recombinant dihydroorotate dehydrogenase (DHODH)


Bioorg Med Chem Lett 8: 2203-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00365-5
BindingDB Entry DOI: 10.7270/Q2QN65X4
More data for this
Ligand-Target Pair
Bile salt export pump (BSEP)


(Homo sapiens (Human))
BDBM50054601
PNG
(5-Methyl-N-(4-(trifluoromethyl)phenyl)-4-isoxazole...)
Show SMILES Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)
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PubMed
n/an/a 1.77E+5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BSEP expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate uptake


Drug Metab Dispos 40: 130-8 (2011)


Article DOI: 10.1124/dmd.111.040758
BindingDB Entry DOI: 10.7270/Q20Z7500
More data for this
Ligand-Target Pair
Bile salt export pump


(Rattus norvegicus)
BDBM50054601
PNG
(5-Methyl-N-(4-(trifluoromethyl)phenyl)-4-isoxazole...)
Show SMILES Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)
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n/an/a 1.12E+5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat Bsep expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate up...


Drug Metab Dispos 40: 130-8 (2011)


Article DOI: 10.1124/dmd.111.040758
BindingDB Entry DOI: 10.7270/Q20Z7500
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Rattus norvegicus (rat))
BDBM50054601
PNG
(5-Methyl-N-(4-(trifluoromethyl)phenyl)-4-isoxazole...)
Show SMILES Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)
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n/an/a 1.60E+3n/an/an/an/an/an/a



Universit£ di Torino

Curated by ChEMBL


Assay Description
Inhibition of DHODH in Wistar rat liver homogenates by DCIP reduction assay


Eur J Med Chem 46: 383-92 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.029
BindingDB Entry DOI: 10.7270/Q2SQ90NX
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Rattus norvegicus (rat))
BDBM50054601
PNG
(5-Methyl-N-(4-(trifluoromethyl)phenyl)-4-isoxazole...)
Show SMILES Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)
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n/an/a 9n/an/an/an/an/an/a



Hoechst Marion Roussel Inc

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat


J Med Chem 39: 4608-21 (1996)


Article DOI: 10.1021/jm9604437
BindingDB Entry DOI: 10.7270/Q20G3KSX
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 4


(Homo sapiens (Human))
BDBM50054601
PNG
(5-Methyl-N-(4-(trifluoromethyl)phenyl)-4-isoxazole...)
Show SMILES Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50054601
PNG
(5-Methyl-N-(4-(trifluoromethyl)phenyl)-4-isoxazole...)
Show SMILES Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)
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n/an/a 1.30E+4n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)


J Med Chem 41: 3530-8 (1998)


Article DOI: 10.1021/jm981028c
BindingDB Entry DOI: 10.7270/Q2668DW6
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM50054601
PNG
(5-Methyl-N-(4-(trifluoromethyl)phenyl)-4-isoxazole...)
Show SMILES Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)
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n/an/a 2.40E+6n/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of PAD4 by ABPP-based assay


Bioorg Med Chem 16: 739-45 (2008)


Article DOI: 10.1016/j.bmc.2007.10.021
BindingDB Entry DOI: 10.7270/Q24F1RKF
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM50054601
PNG
(5-Methyl-N-(4-(trifluoromethyl)phenyl)-4-isoxazole...)
Show SMILES Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)
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n/an/a 1.10E+5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-...


Drug Metab Dispos 40: 2332-41 (2012)


Article DOI: 10.1124/dmd.112.047068
BindingDB Entry DOI: 10.7270/Q2ZP488M
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 1


(Homo sapiens (Human))
BDBM50054601
PNG
(5-Methyl-N-(4-(trifluoromethyl)phenyl)-4-isoxazole...)
Show SMILES Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 2


(Homo sapiens (Human))
BDBM50054601
PNG
(5-Methyl-N-(4-(trifluoromethyl)phenyl)-4-isoxazole...)
Show SMILES Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM50054601
PNG
(5-Methyl-N-(4-(trifluoromethyl)phenyl)-4-isoxazole...)
Show SMILES Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to ...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Mus musculus)
BDBM50054601
PNG
(5-Methyl-N-(4-(trifluoromethyl)phenyl)-4-isoxazole...)
Show SMILES Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)
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n/an/a 30n/an/an/an/an/an/a



Hoechst Marion Roussel Inc

Curated by ChEMBL


Assay Description
Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse


J Med Chem 39: 4608-21 (1996)


Article DOI: 10.1021/jm9604437
BindingDB Entry DOI: 10.7270/Q20G3KSX
More data for this
Ligand-Target Pair