Detailed information for compound 1337697

Basic information

Technical information
  • TDR Targets ID: 1337697
  • Name: 5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-p henyl-1,3,4-thiadiazol-4-ium-2-amine chloride
  • MW: 361.889 | Formula: C18H20ClN3OS
  • H donors: 1 H acceptors: 1 LogP: 6.11 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(c(c1C)C)c1sc(n[n+]1C)Nc1ccccc1.[Cl-]
  • InChi: 1S/C18H20N3OS.ClH/c1-12-13(2)16(22-4)11-10-15(12)17-21(3)20-18(23-17)19-14-8-6-5-7-9-14;/h5-11H,1-4H3,(H,19,20);1H/q+1;/p-1
  • InChiKey: QGXLHEYXIKTRLG-UHFFFAOYSA-M  

Network

Hover on a compound node to display the structore

Synonyms

  • 5-(4-methoxy-2,3-dimethyl-phenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
  • [5-(4-methoxy-2,3-dimethyl-phenyl)-4-methyl-1,3,4-thiadiazol-4-ium-2-yl]-phenyl-amine chloride

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens Rap guanine nucleotide exchange factor (GEF) 4 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131726 All targets in OG5_131726
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog Get druggable targets OG5_131726 All targets in OG5_131726
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi N-terminal motif family protein Get druggable targets OG5_131726 All targets in OG5_131726

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
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0008 0.0014 0.0054
Loa Loa (eye worm) hypothetical protein 0.0043 0.1338 0.1703
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1338 0.523
Mycobacterium leprae conserved hypothetical protein 0.0043 0.1338 0.5
Loa Loa (eye worm) DIX domain-containing protein 0.0011 0.0128 0.0146
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.1338 0.5
Brugia malayi ecdysteroid receptor 0.0012 0.0182 0.0217
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0182 0.0217
Loa Loa (eye worm) hypothetical protein 0.0012 0.0182 0.0217
Toxoplasma gondii ABC1 family protein 0.0043 0.1338 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0182 0.0217
Brugia malayi hypothetical protein 0.0011 0.0128 0.0146
Brugia malayi TAR-binding protein 0.0076 0.2559 0.3273
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0008 0.0014 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0182 0.0217
Onchocerca volvulus 0.0043 0.1338 0.1703
Onchocerca volvulus 0.0012 0.0182 0.0217
Echinococcus multilocularis tar DNA binding protein 0.0076 0.2559 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0182 0.0662
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0182 0.0662
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2559 1
Mycobacterium leprae Probable lipase LipE 0.0043 0.1338 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0182 0.0217
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0218 0.779 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0128 0.0146
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0182 0.0712
Mycobacterium ulcerans beta-lactamase 0.0043 0.1338 0.5
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0008 0.0014 0.5
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0011 0.0128 0.0146
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0182 0.0662
Mycobacterium ulcerans lipase LipD 0.0043 0.1338 0.5
Echinococcus granulosus Pleckstrin G protein interacting region 0.0011 0.0128 0.0447
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.2559 0.3273
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0182 0.0712
Echinococcus multilocularis segment polarity protein dishevelled 0.0011 0.0128 0.0447
Brugia malayi beta-lactamase family protein 0.0043 0.1338 0.1703
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0008 0.0014 0.0054
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0182 0.0712
Loa Loa (eye worm) hypothetical protein 0.0012 0.0182 0.0217
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0182 0.0662
Brugia malayi steroid hormone receptor 0.0012 0.0182 0.0217
Brugia malayi DIX domain containing protein 0.0011 0.0128 0.0146
Schistosoma mansoni dep domain containing protein 0.0011 0.0128 0.0499
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0182 0.0217
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0182 0.0217
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0008 0.0014 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0182 0.0217
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0182 0.0217
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0008 0.0014 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0182 0.0712
Onchocerca volvulus 0.0043 0.1338 0.1703
Echinococcus granulosus segment polarity protein dishevelled 0.0011 0.0128 0.0447
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.0011 0.0128 0.0447
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0182 0.0217
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0182 0.0712
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1338 1
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0011 0.0128 0.0499
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0182 0.0712
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0182 0.0217
Leishmania major hypothetical protein, conserved 0.0043 0.1338 0.5
Schistosoma mansoni guanine-nucleotide-exchange-factor 0.0008 0.0014 0.0054
Loa Loa (eye worm) hypothetical protein 0.0012 0.0182 0.0217
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.0182 0.0217
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0182 0.0217
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0182 0.0217
Trichomonas vaginalis esterase, putative 0.0043 0.1338 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0182 0.0662
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0182 0.0712
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0182 0.0662
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.1338 0.5204
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1338 1
Loa Loa (eye worm) TAR-binding protein 0.0076 0.2559 0.3273
Echinococcus granulosus tar DNA binding protein 0.0076 0.2559 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0182 0.0712
Loa Loa (eye worm) RNA binding protein 0.0076 0.2559 0.3273
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0182 0.0662
Loa Loa (eye worm) hypothetical protein 0.0043 0.1338 0.1703
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0182 0.0662
Loa Loa (eye worm) hypothetical protein 0.0011 0.0128 0.0146
Schistosoma mansoni dishevelled 0.0011 0.0128 0.0499
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.1338 0.5
Echinococcus granulosus regulator of G protein signaling 7 0.0011 0.0128 0.0447
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2559 1
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0008 0.0014 0.5
Brugia malayi beta-lactamase family protein 0.0043 0.1338 0.1703
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0182 0.0217
Loa Loa (eye worm) hypothetical protein 0.0043 0.1338 0.1703
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1338 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.2559 0.3273
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.1338 0.1703
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0182 0.0662
Loa Loa (eye worm) hypothetical protein 0.0012 0.0182 0.0217
Onchocerca volvulus Segment polarity protein dishevelled homolog 0.0011 0.0128 0.0146
Loa Loa (eye worm) hypothetical protein 0.0012 0.0182 0.0217
Loa Loa (eye worm) hypothetical protein 0.0012 0.0182 0.0217
Loa Loa (eye worm) hypothetical protein 0.0012 0.0182 0.0217
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0182 0.0217
Loa Loa (eye worm) beta-lactamase 0.0043 0.1338 0.1703
Schistosoma mansoni regulator of G protein signaling 0.0011 0.0128 0.0499
Echinococcus multilocularis regulator of G protein signaling 7 0.0011 0.0128 0.0447
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0182 0.0217
Brugia malayi hypothetical protein 0.0011 0.0128 0.0146
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1338 1
Schistosoma mansoni ras GTP exchange factor 0.0008 0.0014 0.0054
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0008 0.0014 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2559 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0182 0.0662
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0182 0.0662
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0182 0.0712
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0008 0.0014 0.5
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0008 0.0014 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0182 0.0662
Brugia malayi regulator of G-protein signaling egl-10 0.0011 0.0128 0.0146
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0008 0.0014 0.5
Brugia malayi N-terminal motif family protein 0.0218 0.779 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0182 0.0662
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0008 0.0014 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.1338 0.1703
Loa Loa (eye worm) hypothetical protein 0.0043 0.1338 0.1703
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0182 0.0662
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0008 0.0014 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0182 0.0217
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2559 1
Onchocerca volvulus 0.0043 0.1338 0.1703
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2559 1
Echinococcus granulosus segment polarity protein dishevelled 0.0011 0.0128 0.0447
Echinococcus granulosus regulator of G protein signaling 7 0.0011 0.0128 0.0447
Brugia malayi RNA binding protein 0.0076 0.2559 0.3273
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0182 0.0712
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0182 0.0662
Brugia malayi beta-lactamase 0.0043 0.1338 0.1703
Mycobacterium ulcerans hypothetical protein 0.0043 0.1338 0.5
Schistosoma mansoni coup transcription factor 0.0012 0.0182 0.0712
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0182 0.0217
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0182 0.0712
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0008 0.0014 0.0054
Loa Loa (eye worm) hypothetical protein 0.0011 0.0128 0.0146
Entamoeba histolytica hypothetical protein 0.0008 0.0014 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.1338 0.1703
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0182 0.0217
Brugia malayi nuclear hormone receptor 0.0012 0.0182 0.0217
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.1338 0.5204
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0008 0.0014 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1338 0.523
Echinococcus multilocularis segment polarity protein dishevelled 0.0011 0.0128 0.0447
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.1338 0.1703
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.1338 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0182 0.0662
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0011 0.0128 0.0146
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0182 0.0662
Schistosoma mansoni z-protein (S1r protein) 0.0011 0.0128 0.0499
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0182 0.0217
Brugia malayi nuclear receptor NHR-88 0.0012 0.0182 0.0217
Loa Loa (eye worm) hypothetical protein 0.0218 0.779 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0182 0.0217
Plasmodium vivax hypothetical protein, conserved 0.0043 0.1338 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1338 1
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0182 0.0217
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.0182 0.0217
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0182 0.0217
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1338 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0182 0.0217
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1338 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0182 0.0712
Schistosoma mansoni dishevelled 0.0011 0.0128 0.0499
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0182 0.0662
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0008 0.0014 0.5
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0011 0.0128 0.0146
Onchocerca volvulus 0.0011 0.0128 0.0146
Echinococcus multilocularis regulator of G protein signaling 7 0.0011 0.0128 0.0447
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0182 0.0217
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.0182 0.0217
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0182 0.0217

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.5623 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) 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

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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