Detailed information for compound 956166

Basic information

Technical information
  • TDR Targets ID: 956166
  • Name: 3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl] -2-[(E)-2-phenylethenyl]quinazolin-4-one
  • MW: 438.501 | Formula: C25H18N4O2S
  • H donors: 0 H acceptors: 3 LogP: 4.93 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1nnc(s1)n1c(/C=C/c2ccccc2)nc2c(c1=O)cccc2
  • InChi: 1S/C25H18N4O2S/c1-31-19-14-12-18(13-15-19)23-27-28-25(32-23)29-22(16-11-17-7-3-2-4-8-17)26-21-10-6-5-9-20(21)24(29)30/h2-16H,1H3/b16-11+
  • InChiKey: UEWXVYIRZGDCHQ-LFIBNONCSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[(E)-2-phenylvinyl]quinazolin-4-one
  • 3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[(E)-2-phenylvinyl]-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
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0045 0.0054
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0045 0.016
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0045 0.0054
Schistosoma mansoni hypothetical protein 0.0039 0.0399 0.047
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0045 0.0054
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0187 0.0155
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0045 0.0054
Loa Loa (eye worm) hypothetical protein 0.0144 0.1754 0.6177
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0045 0.0054
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0054 0.0588 0.2069
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0045 0.0045
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0045 0.0054
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0045 0.016
Loa Loa (eye worm) hypothetical protein 0.0012 0.0045 0.016
Mycobacterium tuberculosis Conserved protein 0.0042 0.0439 0.0606
Brugia malayi Muscleblind-like protein 0.0144 0.1754 0.6177
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0449 0.569 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0187 0.066
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0045 0.016
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0045 0.0045
Trypanosoma cruzi Peptide deformylase 2, putative 0.0171 0.2104 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0042 0.0439 0.0606
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0045 0.0045
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0171 0.2104 1
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0439 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.0588 0.0588
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0187 0.0134
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0045 0.016
Echinococcus multilocularis Niemann Pick C1 protein 0.0136 0.1646 0.1646
Mycobacterium tuberculosis Probable hydrolase 0.0042 0.0439 0.0606
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0045 0.0045
Echinococcus multilocularis protein dispatched 1 0.0047 0.0493 0.0493
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0588 0.0692
Echinococcus multilocularis microtubule associated protein 2 0.0667 0.8494 0.8494
Mycobacterium tuberculosis Probable lipase LipE 0.0042 0.0439 0.0606
Loa Loa (eye worm) transcription factor SMAD2 0.0123 0.1481 0.5215
Leishmania major polypeptide deformylase-like protein, putative 0.0171 0.2104 1
Mycobacterium tuberculosis Probable lipase LipD 0.0042 0.0439 0.0606
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
Chlamydia trachomatis peptide deformylase 0.0449 0.569 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0042 0.0439 0.0517
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0493 0.1736
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0045 0.016
Brugia malayi beta-lactamase family protein 0.0042 0.0439 0.1547
Plasmodium vivax peptide deformylase, putative 0.0449 0.569 1
Schistosoma mansoni hypothetical protein 0.0039 0.0399 0.047
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0187 0.0134
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0045 0.0045
Brugia malayi hypothetical protein 0.0228 0.2839 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0045 0.0054
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0045 0.016
Mycobacterium ulcerans peptide deformylase 0.0449 0.569 1
Onchocerca volvulus 0.0047 0.0493 1
Plasmodium falciparum peptide deformylase 0.0449 0.569 1
Schistosoma mansoni microtubule-associated protein tau 0.0667 0.8494 1
Schistosoma mansoni hypothetical protein 0.0039 0.0399 0.047
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0045 0.0054
Loa Loa (eye worm) hypothetical protein 0.0012 0.0045 0.016
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
Loa Loa (eye worm) MH2 domain-containing protein 0.0123 0.1481 0.5215
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0187 0.066
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0045 0.0054
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0439 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0439 0.1547
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0045 0.016
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0187 0.0134
Echinococcus granulosus expressed conserved protein 0.0089 0.1045 0.123
Loa Loa (eye worm) beta-lactamase 0.0042 0.0439 0.1547
Brugia malayi steroid hormone receptor 0.0012 0.0045 0.016
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0045 0.016
Mycobacterium ulcerans hypothetical protein 0.0042 0.0439 0.0586
Schistosoma mansoni hypothetical protein 0.0039 0.0399 0.047
Onchocerca volvulus 0.0042 0.0439 0.8803
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0045 0.016
Brugia malayi CHE-14 protein 0.0041 0.0418 0.1474
Echinococcus multilocularis muscleblind protein 0.0144 0.1754 0.1754
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0045 0.0045
Echinococcus granulosus microtubule associated protein 2 0.0667 0.8494 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0537 0.1891
Loa Loa (eye worm) hypothetical protein 0.0012 0.0045 0.016
Trypanosoma brucei Polypeptide deformylase 1 0.0171 0.2104 1
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0171 0.2104 1
Echinococcus multilocularis expressed conserved protein 0.0089 0.1045 0.1045
Loa Loa (eye worm) hypothetical protein 0.0017 0.0113 0.0396
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0095 0.1119 1
Brugia malayi beta-lactamase family protein 0.0042 0.0439 0.1547
Mycobacterium ulcerans esterase/lipase LipP 0.0042 0.0439 0.0586
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0045 0.0054
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0588 0.0692
Trypanosoma cruzi Peptide deformylase 2, putative 0.0171 0.2104 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0045 0.0054
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0054 0.0588 0.2069
Trypanosoma brucei Peptide deformylase 2 0.0171 0.2104 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0439 0.1547
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0042 0.0439 0.1547
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0187 0.0134
Schistosoma mansoni serine/threonine protein kinase 0.0051 0.0548 0.0645
Schistosoma mansoni hypothetical protein 0.0047 0.0493 0.058
Onchocerca volvulus 0.0042 0.0439 0.8803
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0045 0.0054
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0449 0.569 0.5
Mycobacterium ulcerans hypothetical protein 0.0023 0.0187 0.0134
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0187 0.066
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0045 0.016
Loa Loa (eye worm) hypothetical protein 0.0017 0.0113 0.0396
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0045 0.0045
Loa Loa (eye worm) hypothetical protein 0.0017 0.0113 0.0396
Mycobacterium leprae Probable lipase LipE 0.0042 0.0439 0.0458
Brugia malayi MH2 domain containing protein 0.0123 0.1481 0.5215
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
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0042 0.0439 0.0586
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0045 0.0054
Loa Loa (eye worm) hypothetical protein 0.0042 0.0439 0.1547
Loa Loa (eye worm) raf kinase 0.0051 0.0548 0.1929
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.0588 0.0692
Loa Loa (eye worm) hypothetical protein 0.0012 0.0045 0.016
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0045 0.016
Mycobacterium leprae conserved hypothetical protein 0.0042 0.0439 0.0458
Treponema pallidum polypeptide deformylase (def) 0.0449 0.569 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0228 0.2839 0.2839
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0045 0.016
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.0439 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.0588 0.0588
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0045 0.016
Loa Loa (eye worm) hypothetical protein 0.0014 0.0075 0.0265
Mycobacterium tuberculosis Conserved protein 0.0042 0.0439 0.0606
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0045 0.0045
Brugia malayi GoLoco motif family protein 0.0014 0.0075 0.0265
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0439 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 0.0095 0.1119 0.3941
Loa Loa (eye worm) hypothetical protein 0.0042 0.0439 0.1547
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0045 0.016
Loa Loa (eye worm) hypothetical protein 0.0017 0.0113 0.0396
Loa Loa (eye worm) hypothetical protein 0.0017 0.0113 0.0396
Onchocerca volvulus 0.0023 0.0187 0.3169
Loa Loa (eye worm) hypothetical protein 0.0042 0.0439 0.1547
Trichomonas vaginalis esterase, putative 0.0042 0.0439 1
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0045 0.016
Plasmodium vivax hypothetical protein, conserved 0.0042 0.0439 0.0586
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0113 0.0022
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0042 0.0439 0.0606
Echinococcus granulosus Niemann Pick C1 protein 0.0095 0.1119 0.1317
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0045 0.0054
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0045 0.0045
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.0588 0.0692
Schistosoma mansoni patched 1 0.0041 0.0418 0.0493
Loa Loa (eye worm) hypothetical protein 0.0228 0.2839 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0187 0.0155
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0045 0.0054
Loa Loa (eye worm) hypothetical protein 0.0012 0.0045 0.016
Echinococcus multilocularis muscleblind protein 1 0.0144 0.1754 0.1754
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
Echinococcus granulosus G protein signaling modulator 2 0.0014 0.0075 0.0088
Echinococcus multilocularis raf serine:threonine protein kinase 0.0051 0.0548 0.0548
Brugia malayi beta-lactamase 0.0042 0.0439 0.1547
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0045 0.0054
Echinococcus multilocularis beta LACTamase domain containing family member 0.0042 0.0439 0.0439
Toxoplasma gondii hypothetical protein 0.0449 0.569 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0042 0.0439 0.0606
Brugia malayi nuclear receptor NHR-88 0.0012 0.0045 0.016
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0045 0.0054
Mycobacterium ulcerans lipase LipD 0.0042 0.0439 0.0586
Schistosoma mansoni survival motor neuron protein 0.0047 0.0493 0.058
Schistosoma mansoni coup transcription factor 0.0012 0.0045 0.0054
Echinococcus granulosus Niemann Pick C1 protein 0.0136 0.1646 0.1937
Echinococcus granulosus sterol regulatory element binding protein 0.0041 0.0418 0.0493
Mycobacterium ulcerans beta-lactamase 0.0042 0.0439 0.0586
Loa Loa (eye worm) hypothetical protein 0.0023 0.0187 0.066
Echinococcus granulosus survival motor neuron protein 1 0.0228 0.2839 0.3343
Onchocerca volvulus 0.0042 0.0439 0.8803
Echinococcus granulosus muscleblind protein 0.0144 0.1754 0.2065
Loa Loa (eye worm) hypothetical protein 0.0042 0.0439 0.1547
Echinococcus granulosus raf serine:threonine protein kinase 0.0051 0.0548 0.0645
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0045 0.016
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0045 0.016
Loa Loa (eye worm) hypothetical protein 0.0012 0.0045 0.016
Schistosoma mansoni hypothetical protein 0.0014 0.0075 0.0088
Brugia malayi nuclear hormone receptor 0.0012 0.0045 0.016
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0045 0.016
Loa Loa (eye worm) hypothetical protein 0.0041 0.0418 0.1474
Loa Loa (eye worm) GoLoco domain-containing protein family protein 0.0014 0.0075 0.0265
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0045 0.016
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0187 0.0134
Echinococcus multilocularis G protein signaling modulator 2 0.0014 0.0075 0.0075
Brugia malayi Niemann-Pick C1 protein precursor 0.0095 0.1119 0.3941
Echinococcus granulosus Protein patched homolog 1 0.0041 0.0418 0.0493
Brugia malayi ecdysteroid receptor 0.0012 0.0045 0.016
Brugia malayi GoLoco motif family protein 0.0014 0.0075 0.0265
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0045 0.016
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.0439 1
Loa Loa (eye worm) hypothetical protein 0.0144 0.1754 0.6177
Mycobacterium tuberculosis Conserved protein 0.0042 0.0439 0.0606
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0045 0.0054
Brugia malayi Raf kinase 0.0051 0.0548 0.1929
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0045 0.016
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0045 0.016
Echinococcus multilocularis sterol regulatory element binding protein 0.0041 0.0418 0.0418
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0187 0.0134
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0045 0.0054
Loa Loa (eye worm) hypothetical protein 0.0023 0.0187 0.066
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0449 0.569 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0439 0.0517
Loa Loa (eye worm) hypothetical protein 0.0023 0.0187 0.066
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0271 0.3391 0.5886
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0045 0.016
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0045 0.0054
Leishmania major hypothetical protein, conserved 0.0042 0.0439 0.1315
Echinococcus multilocularis Niemann Pick C1 protein 0.0095 0.1119 0.1119
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0045 0.0054
Mycobacterium tuberculosis Probable esterase LipL 0.0042 0.0439 0.0606
Echinococcus multilocularis protein patched 0.0041 0.0418 0.0418

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 36 % Sedative-hypnotic effect in mouse assessed as inhibition of locomotor activity at 100 mg/kg, ip by actophotometer ChEMBL. 17418452
Inhibition (functional) = 38 % 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) = 46 % 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) = 10.82 ug ml-1 Antibacterial activity against Escherichia coli MTCC 40 after 24 hr by cup-plate method ChEMBL. No reference
MIC (functional) = 22.63 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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