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name Structure Reference Source Properties Activities Metabolism

4-[({2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxyacetic acid

AlkaPlorer ID: AK281116

Synonym: None

IUPAC Name: 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid

Structure

SMILES: CC1=CC(SCC2=C(C)N=C(C3=CC=C(C(F)(F)F)C(F)=C3)S2)=CC=C1OCC(=O)O

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InChI: InChI=1S/C21H17F4NO3S2/c1-11-7-14(4-6-17(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-15(16(22)8-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)

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InChIKey: HWVNEWGKWRGSRK-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 471.4970000000002

TPSA？: 59.42

MolLogP？: 6.340540000000005

Number of H-Donors: 1

Number of H-Acceptors: 5

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens 15-hydroxyprostaglandin dehydrogenase [NAD+] Potency 10000.0 nM None
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 10000.0 nM None
Homo sapiens Arachidonate 15-lipoxygenase Potency 31622.8 nM None
Homo sapiens Arachidonate 15-lipoxygenase, type II Potency 19952.6 nM None
Homo sapiens Beta-glucocerebrosidase Potency 25118.9 nM None
Homo sapiens Bromodomain-containing protein 4 Delta TM -4.932 C None
Homo sapiens Casein kinase I delta Delta TM 0.09813 C None
Homo sapiens Cellular tumor antigen p53 Potency 70794.6 nM None
Homo sapiens Cyclin-dependent kinase 2 Delta TM -2.422 C None
Homo sapiens Cytochrome P450 3A4 Potency 7943.3 nM None
Homo sapiens DNA polymerase kappa Potency 37685.8 nM None
Homo sapiens Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Potency 5011.9 nM None
Homo sapiens Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Potency 31622.8 nM None
Homo sapiens Estrogen receptor alpha Potency 28183.8 nM None
Homo sapiens Estrogen receptor alpha Potency 31622.8 nM None
Homo sapiens Fibroblast Growth Rate 0.0 None 10.6019/CHEMBL4689842
Homo sapiens Fibroblast Growth Rate 1.0 None 10.6019/CHEMBL4689842
Homo sapiens Fibroblast growth factor receptor 3 Delta TM 0.01805 C None
Homo sapiens Free fatty acid receptor 1 EC50 nan None 10.1016/j.bmc.2022.116615
Homo sapiens Free fatty acid receptor 1 EC50 nan None 10.1016/j.ejmech.2018.09.071
Homo sapiens Free fatty acid receptor 1 EC50 nan None 10.1016/j.ejmech.2018.12.069
Homo sapiens Free fatty acid receptor 1 EC50 nan None 10.1016/j.ejmech.2021.114061
Homo sapiens Glucocorticoid receptor Potency 12589.3 nM None
Homo sapiens Glucocorticoid receptor Potency 50118.7 nM None
Homo sapiens Glycogen synthase kinase-3 beta Delta TM -0.3397 C None
Homo sapiens HEK-293T Growth Rate 0.0 None 10.6019/CHEMBL4689842
Homo sapiens HEK-293T Growth Rate 1.0 None 10.6019/CHEMBL4689842
Homo sapiens HepG2 Activity nan None 10.1021/acs.jnatprod.5b00909
Homo sapiens Histone acetyltransferase GCN5 Potency 31622.8 nM None
Homo sapiens Histone deacetylase 6 Inhibition 11.95 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 66.53 % 10.6019/CHEMBL4808148
Homo sapiens MAP kinase ERK2 Delta TM -0.3732 C None
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 11220.2 nM None
Homo sapiens Mesenchymal stem cells Activity nan None 10.1021/acs.jmedchem.1c00560
Homo sapiens Microtubule-associated protein tau Potency 2511.9 nM None
Homo sapiens Nuclear factor erythroid 2-related factor 2 Potency 12197.2 nM None
Homo sapiens Nuclear factor erythroid 2-related factor 2 Potency 68589.6 nM None
Homo sapiens Peregrin Delta TM -3.39 C None
Homo sapiens Peroxisome proliferator-activated receptor alpha EC50 920.0 nM 10.1021/jm300068n
Homo sapiens Peroxisome proliferator-activated receptor alpha EC50 1100.0 nM 10.1016/s0960-894x(03)00207-5
Homo sapiens Peroxisome proliferator-activated receptor alpha EC50 2500.0 nM 10.1021/acs.jmedchem.1c00560
Homo sapiens Peroxisome proliferator-activated receptor alpha EC50 nan None 10.1016/j.bmc.2022.116615
Homo sapiens Peroxisome proliferator-activated receptor alpha EC50 nan None 10.1016/j.bmcl.2018.03.010
Homo sapiens Peroxisome proliferator-activated receptor alpha EC50 nan None 10.1016/j.ejmech.2018.09.071
Homo sapiens Peroxisome proliferator-activated receptor alpha EC50 nan None 10.1016/j.ejmech.2021.113807
Homo sapiens Peroxisome proliferator-activated receptor alpha EC50 nan None 10.1016/j.ejmech.2021.114061
Homo sapiens Peroxisome proliferator-activated receptor alpha Emax 108.0 % 10.1021/acs.jmedchem.1c00560
Homo sapiens Peroxisome proliferator-activated receptor alpha Kd nan None 10.1021/jm3013272
Homo sapiens Peroxisome proliferator-activated receptor alpha Potency 1995.3 nM None
Homo sapiens Peroxisome proliferator-activated receptor delta Activity nan None 10.1016/j.bmcl.2012.11.060
Homo sapiens Peroxisome proliferator-activated receptor delta Activity nan None 10.1021/acs.jnatprod.5b00909
Homo sapiens Peroxisome proliferator-activated receptor delta EC50 1.0 nM 10.1016/j.ejmech.2018.09.071
Homo sapiens Peroxisome proliferator-activated receptor delta EC50 1.0 nM 10.1016/s0960-894x(03)00207-5
Homo sapiens Peroxisome proliferator-activated receptor delta EC50 1.9 nM 10.1021/acs.jmedchem.9b01189
Homo sapiens Peroxisome proliferator-activated receptor delta EC50 2.0 nM 10.1016/j.bmcl.2018.03.010
Homo sapiens Peroxisome proliferator-activated receptor delta EC50 2.9 nM 10.1021/jm300068n
Homo sapiens Peroxisome proliferator-activated receptor delta EC50 3.5 nM 10.1021/acs.jmedchem.1c01542
Homo sapiens Peroxisome proliferator-activated receptor delta EC50 4.0 nM 10.1021/acs.jmedchem.6b01126
Homo sapiens Peroxisome proliferator-activated receptor delta EC50 4.0 nM 10.1039/C9MD00264B
Homo sapiens Peroxisome proliferator-activated receptor delta EC50 10.0 nM 10.1016/j.bmc.2022.116615
Homo sapiens Peroxisome proliferator-activated receptor delta EC50 13.0 nM 10.1016/j.ejmech.2018.09.071
Homo sapiens Peroxisome proliferator-activated receptor delta EC50 13.0 nM 10.1016/j.ejmech.2018.12.069
Homo sapiens Peroxisome proliferator-activated receptor delta EC50 13.0 nM 10.1016/j.ejmech.2021.114061
Homo sapiens Peroxisome proliferator-activated receptor delta EC50 18.0 nM 10.1016/j.ejmech.2021.113807
Homo sapiens Peroxisome proliferator-activated receptor delta EC50 26.9 nM 10.1021/acs.jmedchem.1c00560
Homo sapiens Peroxisome proliferator-activated receptor delta EC50 67.11 nM 10.1016/j.bmcl.2016.07.001
Homo sapiens Peroxisome proliferator-activated receptor delta EC50 300.0 nM 10.1021/jm101063h
Homo sapiens Peroxisome proliferator-activated receptor delta Emax 135.0 % 10.1021/acs.jmedchem.1c00560
Homo sapiens Peroxisome proliferator-activated receptor delta Emax nan None 10.1021/acs.jmedchem.1c01542
Homo sapiens Peroxisome proliferator-activated receptor delta IC50 1.0 nM 10.1016/s0960-894x(03)00207-5
Homo sapiens Peroxisome proliferator-activated receptor delta Kd 0.4 nM 10.1021/jm3013272
Homo sapiens Peroxisome proliferator-activated receptor delta Potency 31622.8 nM None
Homo sapiens Peroxisome proliferator-activated receptor delta Potency 35481.3 nM None
Homo sapiens Peroxisome proliferator-activated receptor gamma Activity nan None 10.1021/jm3013272
Homo sapiens Peroxisome proliferator-activated receptor gamma EC50 2000.0 nM 10.1016/s0960-894x(03)00207-5
Homo sapiens Peroxisome proliferator-activated receptor gamma EC50 9530.0 nM 10.1021/acs.jmedchem.1c00560
Homo sapiens Peroxisome proliferator-activated receptor gamma EC50 nan None 10.1016/j.bmc.2022.116615
Homo sapiens Peroxisome proliferator-activated receptor gamma EC50 nan None 10.1016/j.bmcl.2018.03.010
Homo sapiens Peroxisome proliferator-activated receptor gamma EC50 nan None 10.1016/j.ejmech.2018.09.071
Homo sapiens Peroxisome proliferator-activated receptor gamma EC50 nan None 10.1016/j.ejmech.2021.113807
Homo sapiens Peroxisome proliferator-activated receptor gamma EC50 nan None 10.1016/j.ejmech.2021.114061
Homo sapiens Peroxisome proliferator-activated receptor gamma EC50 nan None 10.1021/jm3013272
Homo sapiens Peroxisome proliferator-activated receptor gamma Emax 179.0 % 10.1021/acs.jmedchem.1c00560
Homo sapiens Peroxisome proliferator-activated receptor gamma Inhibition nan % 10.1021/jm300068n
Homo sapiens Peroxisome proliferator-activated receptor gamma Kd nan None 10.1021/jm3013272
Homo sapiens Peroxisome proliferator-activated receptor gamma Potency 316.2 nM None
Homo sapiens Peroxisome proliferator-activated receptor gamma Potency 35481.3 nM None
Homo sapiens Retinoid X receptor alpha Potency 39810.7 nM None
Homo sapiens Serine/threonine-protein kinase Aurora-A Delta TM 0.0 C None
Homo sapiens Thyroid hormone receptor beta-1 Potency 3548.1 nM None
Homo sapiens Transcription intermediary factor 1-alpha Delta TM -0.9077 C None
Homo sapiens Tyrosine-protein kinase ABL Delta TM -0.2641 C None
Homo sapiens U2OS Growth Rate 0.0 None 10.6019/CHEMBL4689842
Homo sapiens U2OS Growth Rate 1.0 None 10.6019/CHEMBL4689842
Homo sapiens Vitamin D receptor Potency 14125.4 nM None
Homo sapiens Vitamin D receptor Potency 19952.6 nM None
Homo sapiens Vitamin D receptor Potency 25118.9 nM None
Homo sapiens Vitamin D receptor Potency 25929.0 nM None
Homo sapiens Vitamin D receptor Potency 44668.4 nM None
Mus musculus C2C12 Activity nan None 10.1016/j.bmcl.2016.07.001
Mus musculus L929 Activity nan None 10.1021/acs.jmedchem.1c00560
Mus musculus Mus musculus Activity nan None 10.1016/j.bmcl.2010.10.103
Mus musculus Mus musculus Activity nan None 10.1021/acs.jmedchem.1c00560
Mus musculus Nuclear receptor ROR-gamma Potency 19952.6 nM None
Mus musculus Nuclear receptor ROR-gamma Potency 35481.3 nM None
Mus musculus Peroxisome proliferator-activated receptor alpha Activity nan None 10.1016/j.bmcl.2010.10.103
Mus musculus Peroxisome proliferator-activated receptor alpha EC50 8800.0 nM 10.1016/s0960-894x(03)00207-5
Mus musculus Peroxisome proliferator-activated receptor delta Activity nan None 10.1016/j.bmcl.2012.11.060
Mus musculus Peroxisome proliferator-activated receptor delta Activity nan None 10.1016/j.bmcl.2016.07.001
Mus musculus Peroxisome proliferator-activated receptor delta EC50 5.8 nM 10.1016/j.bmcl.2010.10.103
Mus musculus Peroxisome proliferator-activated receptor delta EC50 30.0 nM 10.1016/s0960-894x(03)00207-5
Mus musculus Peroxisome proliferator-activated receptor gamma Activity nan None 10.1016/j.bmcl.2010.10.103
Mus musculus Peroxisome proliferator-activated receptor gamma EC50 10000.0 nM 10.1016/s0960-894x(03)00207-5
Mus musculus Serum Cmax 21000.0 nM 10.1016/j.bmcl.2010.10.103
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 9.786 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 47.84 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.16 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.14 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 10.33 % 10.21203/rs.3.rs-23951/v1
Trypanosoma cruzi Cruzipain Potency 3162.3 nM None
None ADMET Ratio 1700.0 None 10.1021/acs.jmedchem.1c00560
None Molecular identity unknown Potency 44668.4 nM None
None NON-PROTEIN TARGET Potency 3.0 nM None
None NON-PROTEIN TARGET Potency 23.7 nM None
None NON-PROTEIN TARGET Potency 840.7 nM None
None NON-PROTEIN TARGET Potency 9432.9 nM None
None NON-PROTEIN TARGET Potency 13324.4 nM None
None NON-PROTEIN TARGET Potency 23485.0 nM None
None NON-PROTEIN TARGET Potency 23694.5 nM None
None No relevant target LogP 5.947 None 10.1021/jm300068n
None Unchecked Activity nan None 10.1016/j.bmcl.2016.07.001
None Unchecked Activity nan None 10.1021/acs.jmedchem.1c00560
None Unchecked Activity nan None 10.1021/acs.jmedchem.1c01542
None Unchecked FC 18.3 None 10.1021/acs.jnatprod.1c00881
None Unchecked Potency 3.0 nM None
None Unchecked Potency 4.2 nM None
None Unchecked Potency 11770.4 nM None
None Unchecked Potency 18654.8 nM None
None Unchecked Potency 23485.0 nM None
None Unchecked Potency 26350.6 nM None
None Unchecked Potency 29824.5 nM None
None Unchecked Potency 33173.4 nM None
None Unchecked Potency 37221.2 nM None

Metabolism Information