Detailed information for compound 950380

Basic information

Technical information
  • TDR Targets ID: 950380
  • Name: 2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-[5-(4-me thoxyphenyl)-1,3,4-thiadiazol-2-yl]quinazolin -4-one
  • MW: 468.527 | Formula: C26H20N4O3S
  • H donors: 0 H acceptors: 3 LogP: 4.9 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)/C=C/c1nc2ccccc2c(=O)n1c1nnc(s1)c1ccc(cc1)OC
  • InChi: 1S/C26H20N4O3S/c1-32-19-12-7-17(8-13-19)9-16-23-27-22-6-4-3-5-21(22)25(31)30(23)26-29-28-24(34-26)18-10-14-20(33-2)15-11-18/h3-16H,1-2H3/b16-9+
  • InChiKey: YMLUWSAKCWZSQO-CXUHLZMHSA-N  

Network

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Synonyms

  • 3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[(E)-2-(4-methoxyphenyl)vinyl]quinazolin-4-one
  • 3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[(E)-2-(4-methoxyphenyl)vinyl]-4-quinazolinone

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0449 0.569 1
Schistosoma mansoni patched 1 0.0041 0.0418 0.0493
Schistosoma mansoni survival motor neuron protein 0.0047 0.0493 0.058
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.0588 0.0588
Brugia malayi steroid hormone receptor 0.0012 0.0045 0.016
Loa Loa (eye worm) hypothetical protein 0.0144 0.1754 0.6177
Mycobacterium ulcerans hypothetical protein 0.0042 0.0439 0.0586
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0187 0.0134
Brugia malayi ecdysteroid receptor 0.0012 0.0045 0.016
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0187 0.0134
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0045 0.0045
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0187 0.0134
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0045 0.0054
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0439 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0045 0.016
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0045 0.0054
Brugia malayi Muscleblind-like protein 0.0144 0.1754 0.6177
Plasmodium vivax peptide deformylase, putative 0.0449 0.569 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0042 0.0439 0.1547
Loa Loa (eye worm) hypothetical protein 0.0012 0.0045 0.016
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0045 0.0054
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0171 0.2104 1
Loa Loa (eye worm) transcription factor SMAD2 0.0123 0.1481 0.5215
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0045 0.0045
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0045 0.016
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0054 0.0588 0.2069
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0045 0.016
Onchocerca volvulus 0.0047 0.0493 1
Mycobacterium ulcerans lipase LipD 0.0042 0.0439 0.0586
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0045 0.016
Schistosoma mansoni hypothetical protein 0.0039 0.0399 0.047
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0054 0.0588 0.2069
Loa Loa (eye worm) hypothetical protein 0.0042 0.0439 0.1547
Brugia malayi beta-lactamase 0.0042 0.0439 0.1547
Echinococcus granulosus microtubule associated protein 2 0.0667 0.8494 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0045 0.016
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0045 0.0054
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0187 0.066
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0045 0.0054
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.0439 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0045 0.016
Treponema pallidum polypeptide deformylase (def) 0.0449 0.569 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.0588 0.0692
Mycobacterium tuberculosis Probable hydrolase 0.0042 0.0439 0.0606
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0588 0.0692
Echinococcus multilocularis muscleblind protein 0.0144 0.1754 0.1754
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0045 0.016
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0439 1
Schistosoma mansoni hypothetical protein 0.0039 0.0399 0.047
Loa Loa (eye worm) hypothetical protein 0.0144 0.1754 0.6177
Loa Loa (eye worm) hypothetical protein 0.0042 0.0439 0.1547
Echinococcus granulosus expressed conserved protein 0.0089 0.1045 0.123
Brugia malayi Niemann-Pick C1 protein precursor 0.0095 0.1119 0.3941
Loa Loa (eye worm) beta-lactamase 0.0042 0.0439 0.1547
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0187 0.0155
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0045 0.016
Loa Loa (eye worm) hypothetical protein 0.0042 0.0439 0.1547
Schistosoma mansoni microtubule-associated protein tau 0.0667 0.8494 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0042 0.0439 0.0606
Mycobacterium tuberculosis Probable lipase LipD 0.0042 0.0439 0.0606
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0045 0.016
Echinococcus granulosus Protein patched homolog 1 0.0041 0.0418 0.0493
Brugia malayi beta-lactamase family protein 0.0042 0.0439 0.1547
Schistosoma mansoni hypothetical protein 0.0014 0.0075 0.0088
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0045 0.0054
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0045 0.0054
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0045 0.016
Loa Loa (eye worm) hypothetical protein 0.0012 0.0045 0.016
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0045 0.016
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0439 0.0517
Mycobacterium tuberculosis Probable lipase LipE 0.0042 0.0439 0.0606
Brugia malayi GoLoco motif family protein 0.0014 0.0075 0.0265
Loa Loa (eye worm) hypothetical protein 0.0042 0.0439 0.1547
Loa Loa (eye worm) hypothetical protein 0.0023 0.0187 0.066
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0045 0.0054
Echinococcus granulosus survival motor neuron protein 1 0.0228 0.2839 0.3343
Echinococcus multilocularis protein patched 0.0041 0.0418 0.0418
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0045 0.0045
Echinococcus multilocularis microtubule associated protein 2 0.0667 0.8494 0.8494
Plasmodium vivax hypothetical protein, conserved 0.0042 0.0439 0.0586
Brugia malayi Raf kinase 0.0051 0.0548 0.1929
Loa Loa (eye worm) hypothetical protein 0.0017 0.0113 0.0396
Plasmodium falciparum peptide deformylase 0.0449 0.569 1
Mycobacterium ulcerans peptide deformylase 0.0449 0.569 1
Mycobacterium ulcerans esterase/lipase LipP 0.0042 0.0439 0.0586
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0045 0.0045
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0095 0.1119 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0097 0.1138 0.134
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0588 0.0692
Echinococcus granulosus beta LACTamase domain containing family member 0.0042 0.0439 0.0517
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0045 0.0054
Loa Loa (eye worm) hypothetical protein 0.0017 0.0113 0.0396
Chlamydia trachomatis peptide deformylase 0.0449 0.569 1
Brugia malayi GoLoco motif family protein 0.0014 0.0075 0.0265
Brugia malayi nuclear hormone receptor 0.0012 0.0045 0.016
Echinococcus granulosus Niemann Pick C1 protein 0.0136 0.1646 0.1937
Loa Loa (eye worm) hypothetical protein 0.0012 0.0045 0.016
Trypanosoma brucei Polypeptide deformylase 1 0.0171 0.2104 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0136 0.1646 0.1646
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0045 0.0054
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.0439 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0271 0.3391 0.5886
Echinococcus granulosus raf serine:threonine protein kinase 0.0051 0.0548 0.0645
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0045 0.0045
Mycobacterium tuberculosis Conserved protein 0.0042 0.0439 0.0606
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0045 0.0054
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0045 0.016
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0045 0.016
Loa Loa (eye worm) hypothetical protein 0.0017 0.0113 0.0396
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0045 0.0054
Loa Loa (eye worm) GoLoco domain-containing protein family protein 0.0014 0.0075 0.0265
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0045 0.016
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0045 0.016
Toxoplasma gondii hypothetical protein 0.0449 0.569 1
Echinococcus multilocularis sterol regulatory element binding protein 0.0041 0.0418 0.0418
Onchocerca volvulus 0.0042 0.0439 0.8803
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0042 0.0439 0.0606
Schistosoma mansoni hypothetical protein 0.0039 0.0399 0.047
Loa Loa (eye worm) hypothetical protein 0.0014 0.0075 0.0265
Loa Loa (eye worm) hypothetical protein 0.0041 0.0418 0.1474
Mycobacterium leprae Probable lipase LipE 0.0042 0.0439 0.0458
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0187 0.066
Echinococcus granulosus sterol regulatory element binding protein 0.0041 0.0418 0.0493
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0045 0.016
Mycobacterium leprae conserved hypothetical protein 0.0042 0.0439 0.0458
Loa Loa (eye worm) hypothetical protein 0.0017 0.0113 0.0396
Loa Loa (eye worm) hypothetical protein 0.0012 0.0045 0.016
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.0588 0.0692
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0045 0.016
Loa Loa (eye worm) hypothetical protein 0.005 0.0537 0.1891
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0045 0.016
Mycobacterium tuberculosis Conserved protein 0.0042 0.0439 0.0606
Brugia malayi MH2 domain containing protein 0.0123 0.1481 0.5215
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0045 0.0045
Mycobacterium tuberculosis Probable esterase LipL 0.0042 0.0439 0.0606
Trypanosoma cruzi Peptide deformylase 2, putative 0.0171 0.2104 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.0588 0.0588
Mycobacterium ulcerans hypothetical protein 0.0023 0.0187 0.0134
Loa Loa (eye worm) raf kinase 0.0051 0.0548 0.1929
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0113 0.0022
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0187 0.0134
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0045 0.0054
Loa Loa (eye worm) MH2 domain-containing protein 0.0123 0.1481 0.5215
Brugia malayi hypothetical protein 0.0228 0.2839 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0493 0.1736
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0439 1
Echinococcus multilocularis expressed conserved protein 0.0089 0.1045 0.1045
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0045 0.016
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0045 0.0054
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0045 0.0054
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0045 0.016
Echinococcus multilocularis survival motor neuron protein 1 0.0228 0.2839 0.2839
Loa Loa (eye worm) hypothetical protein 0.0012 0.0045 0.016
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0041 0.0418 0.1474
Onchocerca volvulus 0.0042 0.0439 0.8803
Trypanosoma brucei Peptide deformylase 2 0.0171 0.2104 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0439 0.1547
Mycobacterium tuberculosis Conserved protein 0.0042 0.0439 0.0606
Leishmania major hypothetical protein, conserved 0.0042 0.0439 0.1315
Mycobacterium ulcerans beta-lactamase 0.0042 0.0439 0.0586
Echinococcus multilocularis muscleblind protein 1 0.0144 0.1754 0.1754
Echinococcus multilocularis G protein signaling modulator 2 0.0014 0.0075 0.0075
Loa Loa (eye worm) hypothetical protein 0.0023 0.0187 0.066
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0042 0.0439 0.0606
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0045 0.0054
Schistosoma mansoni hypothetical protein 0.0047 0.0493 0.058
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0045 0.0045
Brugia malayi beta-lactamase family protein 0.0042 0.0439 0.1547
Brugia malayi nuclear receptor NHR-88 0.0012 0.0045 0.016
Schistosoma mansoni serine/threonine protein kinase 0.0051 0.0548 0.0645
Brugia malayi CHE-14 protein 0.0041 0.0418 0.1474
Echinococcus granulosus Niemann Pick C1 protein 0.0095 0.1119 0.1317
Loa Loa (eye worm) hypothetical protein 0.0012 0.0045 0.016
Onchocerca volvulus 0.0023 0.0187 0.3169
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0187 0.0134
Trypanosoma cruzi Peptide deformylase 2, putative 0.0171 0.2104 1
Onchocerca volvulus 0.0042 0.0439 0.8803
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0045 0.0045
Echinococcus granulosus muscleblind protein 0.0144 0.1754 0.2065
Loa Loa (eye worm) hypothetical protein 0.0012 0.0045 0.016
Echinococcus multilocularis protein dispatched 1 0.0047 0.0493 0.0493
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0045 0.016
Loa Loa (eye worm) hypothetical protein 0.0023 0.0187 0.066
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0045 0.0045
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0588 0.0692
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0187 0.066
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0045 0.0054
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0042 0.0439 0.0586
Leishmania major polypeptide deformylase-like protein, putative 0.0171 0.2104 1
Schistosoma mansoni coup transcription factor 0.0012 0.0045 0.0054
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0045 0.016
Loa Loa (eye worm) hypothetical protein 0.0095 0.1119 0.3941
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0042 0.0439 0.1547
Trichomonas vaginalis esterase, putative 0.0042 0.0439 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0095 0.1119 0.1119
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0045 0.016
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0187 0.0155
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0171 0.2104 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0045 0.0054
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0045 0.0054
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0187 0.0134
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0045 0.016
Schistosoma mansoni hypothetical protein 0.0039 0.0399 0.047
Echinococcus multilocularis raf serine:threonine protein kinase 0.0051 0.0548 0.0548
Loa Loa (eye worm) hypothetical protein 0.0228 0.2839 1
Echinococcus granulosus G protein signaling modulator 2 0.0014 0.0075 0.0088
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0449 0.569 0.5
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0187 0.0134
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0439 0.0517
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0045 0.016
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0449 0.569 1
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0045 0.0054
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0045 0.0054
Loa Loa (eye worm) hypothetical protein 0.0017 0.0113 0.0396
Echinococcus multilocularis beta LACTamase domain containing family member 0.0042 0.0439 0.0439
Loa Loa (eye worm) hypothetical protein 0.0042 0.0439 0.1547

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 300 mg kg-1 Neurotoxicity in ip dosed mouse after 0.5 hrs by rotarod test ChEMBL. 17418452
Inhibition (functional) = 36 % Antifungal activity against Candida albicans MTCC 227 assessed as inhibition of growth zone at 40 ug/ml after 2 to 3 days by cup-plate method relative to clotrimazole ChEMBL. No reference
Inhibition (functional) = 59 % Sedative-hypnotic effect in mouse assessed as inhibition of locomotor activity at 100 mg/kg, ip by actophotometer ChEMBL. 17418452
Inhibition (functional) = 65 % Antibacterial activity against Escherichia coli MTCC 40 assessed as inhibition of growth zone at 20 ug/ml after 24 hr by cup-plate method relative to norfloxacin ChEMBL. No reference
MIC (functional) = 8.96 ug ml-1 Antibacterial activity against Escherichia coli MTCC 40 after 24 hr by cup-plate method ChEMBL. No reference
MIC (functional) = 23.12 ug ml-1 Antifungal activity against Candida albicans MTCC 227 after 2 to 3 days by cup-plate method 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.

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