Detailed information for compound 1447225

Basic information

Technical information
  • TDR Targets ID: 1447225
  • Name: 3-(2-chlorophenyl)-N-[5-[(4-chlorophenyl)meth yl]-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazo le-4-carboxamide
  • MW: 445.322 | Formula: C20H14Cl2N4O2S
  • H donors: 1 H acceptors: 4 LogP: 5.26 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)Cc1nnc(s1)NC(=O)c1c(C)onc1c1ccccc1Cl
  • InChi: 1S/C20H14Cl2N4O2S/c1-11-17(18(26-28-11)14-4-2-3-5-15(14)22)19(27)23-20-25-24-16(29-20)10-12-6-8-13(21)9-7-12/h2-9H,10H2,1H3,(H,23,25,27)
  • InChiKey: GSNYPQINNIPFKR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-(2-chlorophenyl)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-isoxazole-4-carboxamide
  • 3-(2-chlorophenyl)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-4-isoxazolecarboxamide
  • N-[5-(4-chlorobenzyl)-1,3,4-thiadiazol-2-yl]-3-(2-chlorophenyl)-5-methyl-isoxazole-4-carboxamide
  • STOCK2S-61528
  • MLS000534082
  • N-[5-(4-chlorobenzyl)-1,3,4-thiadiazol-2-yl]-3-(2-chlorophenyl)-5-methyl-4-isoxazolecarboxamide
  • SMR000141520
  • Oprea1_390883
  • ZINC00947356
  • Oprea1_367490

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens glucosidase, alpha Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum Lysosomal alpha-glucosidase precursor, putative Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) glycosyl hydrolase family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Onchocerca volvulus Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum ko:K01187 alpha-glucosidase [EC3.2.1.20], putative Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Glycosyl hydrolases family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0187 0.4481 0.4481
Onchocerca volvulus Excitatory amino acid transporter homolog 0.013 0.2857 1
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0058 0.0793 0.0793
Echinococcus multilocularis Excitatory amino acid transporter 0.013 0.2857 0.2857
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0866 0.182
Echinococcus multilocularis neutral alpha glucosidase AB 0.0044 0.0395 0.0395
Echinococcus multilocularis neutral amino acid transporter A 0.013 0.2857 0.2857
Schistosoma mansoni glutamate receptor NMDA 0.0157 0.3631 0.3968
Brugia malayi Excitatory amino acid transporter 0.013 0.2857 0.6003
Schistosoma mansoni glutamate receptor kainate 0.0351 0.915 1
Brugia malayi Glutamate receptor 2 precursor 0.0157 0.3631 0.7628
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.013 0.2857 0.5
Echinococcus granulosus lysosomal alpha glucosidase 0.0197 0.476 0.476
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0381 1 1
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0044 0.0395 0.5
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.0395 1
Schistosoma mansoni hypothetical protein 0.0058 0.0808 0.0883
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0252 0.6327 0.6327
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0187 0.4481 0.4481
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0395 0.5
Echinococcus granulosus excitatory amino acid transporter 2 0.013 0.2857 0.2857
Brugia malayi Glutamate receptor 1 precursor 0.0157 0.3631 0.7628
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0058 0.0793 0.0793
Brugia malayi Glycosyl hydrolases family 31 protein 0.0197 0.476 1
Leishmania major alpha glucosidase II subunit, putative 0.0044 0.0395 1
Echinococcus granulosus neutral amino acid transporter A 0.013 0.2857 0.2857
Brugia malayi Glycosyl hydrolases family 31 protein 0.0044 0.0395 0.0829
Loa Loa (eye worm) hypothetical protein 0.006 0.0866 0.182
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0381 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0866 0.182
Echinococcus granulosus Excitatory amino acid transporter 0.013 0.2857 0.2857
Echinococcus multilocularis Excitatory amino acid transporter 0.013 0.2857 0.2857
Echinococcus multilocularis sodium:dicarboxylate symporter 0.013 0.2857 0.2857
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0058 0.0793 0.0867
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0058 0.0808 0.0808
Echinococcus granulosus neutral amino acid transporter 0.013 0.2857 0.2857
Schistosoma mansoni glutamate receptor AMPA 0.0157 0.3631 0.3968
Echinococcus multilocularis glutamate receptor 2 0.0187 0.4481 0.4481
Trichomonas vaginalis maltase-glucoamylase, putative 0.0044 0.0395 0.5
Echinococcus multilocularis glutamate receptor 2 0.0129 0.2823 0.2823
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.013 0.2857 0.2857
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0197 0.476 1
Echinococcus multilocularis neutral amino acid transporter A 0.013 0.2857 0.2857
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.0395 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0866 0.182
Schistosoma mansoni alpha glucosidase 0.0044 0.0395 0.0431
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0381 1 1
Onchocerca volvulus 0.0114 0.2394 0.8381
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0252 0.6327 0.6327
Schistosoma mansoni hypothetical protein 0.0041 0.0323 0.0353
Echinococcus granulosus Excitatory amino acid transporter 0.013 0.2857 0.2857
Treponema pallidum glutamate/aspartate transporter 0.0058 0.0793 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0381 1 1
Schistosoma mansoni alpha-glucosidase 0.0169 0.3979 0.4348
Brugia malayi Cytochrome P450 family protein 0.0059 0.0829 0.1743
Echinococcus multilocularis nmda type glutamate receptor 0.0058 0.0808 0.0808
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0381 1 1
Echinococcus granulosus nmda type glutamate receptor 0.0058 0.0808 0.0808
Chlamydia trachomatis glutamate symporter 0.013 0.2857 1
Echinococcus multilocularis excitatory amino acid transporter 2 0.013 0.2857 0.2857
Loa Loa (eye worm) excitatory amino acid transporter 0.013 0.2857 0.6003
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.013 0.2857 0.5
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.013 0.2857 0.3122
Schistosoma mansoni glutamate receptor AMPA 0.0157 0.3631 0.3968
Echinococcus granulosus glutamate receptor 2 0.0187 0.4481 0.4481
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0058 0.0793 0.0867
Echinococcus granulosus excitatory amino acid transporter 2 0.013 0.2857 0.2857
Echinococcus multilocularis neutral amino acid transporter A 0.013 0.2857 0.2857
Schistosoma mansoni glutamate receptor kainate 0.0351 0.915 1
Echinococcus granulosus glutamate receptor 2 0.0129 0.2823 0.2823
Echinococcus granulosus neutral alpha glucosidase AB 0.0044 0.0395 0.0395
Echinococcus multilocularis glutamate receptor 2 0.0157 0.3631 0.3631
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.476 0.476
Treponema pallidum glutamate transporter 0.0058 0.0793 0.5
Echinococcus multilocularis Ribosomal protein S1, RNA binding domain 0.0058 0.0808 0.0808
Echinococcus multilocularis excitatory amino acid transporter 3 0.013 0.2857 0.2857
Schistosoma mansoni glutamate receptor kainate 0.0157 0.3631 0.3968
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0323 0.0679
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.476 0.476
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.0395 1
Loa Loa (eye worm) glutamate receptor 2 0.0157 0.3631 0.7628
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.0395 1
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0157 0.3631 0.3631
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0395 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0059 0.0829 0.1743
Trypanosoma brucei glucosidase, putative 0.0044 0.0395 0.5
Trichomonas vaginalis sucrase-isomaltase, putative 0.0044 0.0395 0.5
Schistosoma mansoni alpha-glucosidase 0.0169 0.3979 0.4348
Echinococcus granulosus excitatory amino acid transporter 3 0.013 0.2857 0.2857
Echinococcus multilocularis NMDA receptor 0.0252 0.6327 0.6327
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0044 0.0395 0.0829
Echinococcus granulosus sodium:dicarboxylate symporter 0.013 0.2857 0.2857
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0252 0.6327 0.6327
Echinococcus granulosus Ribosomal protein S1 RNA binding domain 0.0058 0.0808 0.0808
Loa Loa (eye worm) hypothetical protein 0.0041 0.0323 0.0679
Loa Loa (eye worm) glutamate receptor 1 0.0157 0.3631 0.7628
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0395 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0395 0.5
Echinococcus multilocularis excitatory amino acid transporter 2 0.013 0.2857 0.2857
Echinococcus granulosus glutamate NMDA receptor subunit 0.0157 0.3631 0.3631
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0252 0.6327 0.6327
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.0395 0.5
Echinococcus granulosus glutamate receptor subunit protein glur 0.0058 0.0808 0.0808
Schistosoma mansoni ATP-binding cassette transporter 0.0157 0.3631 0.3968
Schistosoma mansoni glutamate receptor NMDA 0.0187 0.4481 0.4897
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.0395 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0395 0.5
Echinococcus granulosus neutral amino acid transporter A 0.013 0.2857 0.2857

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 1.258925412 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 3.16227766 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 15.84893192 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) 1.5849 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 125.8925 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.