Detailed information for compound 1404122

Basic information

Technical information
  • TDR Targets ID: 1404122
  • Name: 5-(4-methylsulfanylphenyl)-N,4-diphenyl-1,3,4 -thiadiazol-4-ium-2-amine chloride
  • MW: 411.971 | Formula: C21H18ClN3S2
  • H donors: 1 H acceptors: 1 LogP: 7.58 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1ccc(cc1)c1sc(n[n+]1c1ccccc1)Nc1ccccc1.[Cl-]
  • InChi: 1S/C21H18N3S2.ClH/c1-25-19-14-12-16(13-15-19)20-24(18-10-6-3-7-11-18)23-21(26-20)22-17-8-4-2-5-9-17;/h2-15H,1H3,(H,22,23);1H/q+1;/p-1
  • InChiKey: MFXBSJCZJNBVBS-UHFFFAOYSA-M  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5-[4-(methylthio)phenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
  • [5-[4-(methylthio)phenyl]-4-phenyl-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 solute carrier family 5 (sodium/choline cotransporter), member 7 Starlite/ChEMBL No references
Homo sapiens K(lysine) acetyltransferase 2A Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma japonicum IPR001734,Na+/solute symporter,domain-containing Get druggable targets OG5_131601 All targets in OG5_131601
Neospora caninum Bromodomain containing protein, related Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Babesia bovis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Neospora caninum hypothetical protein Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis Get druggable targets OG5_127781 All targets in OG5_127781
Giardia lamblia Histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Theileria parva histone acetyltransferase Gcn5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium hominis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131601 All targets in OG5_131601
Toxoplasma gondii histone lysine acetyltransferase GCN5-B Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Plasmodium yoelii histone acetyltransferase GCN5-related Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium knowlesi histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium berghei histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma japonicum High affinity choline transporter 1, putative Get druggable targets OG5_131601 All targets in OG5_131601
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi acetyltransferase, GNAT family protein Get druggable targets OG5_127781 All targets in OG5_127781
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus granulosus high affinity choline transporter 1 Get druggable targets OG5_131601 All targets in OG5_131601
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Loa Loa (eye worm) acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Plasmodium vivax histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 Get druggable targets OG5_127781 All targets in OG5_127781
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus multilocularis high affinity choline transporter 1 Get druggable targets OG5_131601 All targets in OG5_131601
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Plasmodium falciparum histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Entamoeba histolytica acetyltransferase, GNAT family Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Toxoplasma gondii histone lysine acetyltransferase GCN5-A Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi GH02984p Get druggable targets OG5_131601 All targets in OG5_131601
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum ko:K06062 p300/CBP-associated factor, putative Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni high-affinity choline transporter Get druggable targets OG5_131601 All targets in OG5_131601
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Cryptosporidium parvum GCN5 like acetylase + bromodomain Get druggable targets OG5_127781 All targets in OG5_127781
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0046 0.0541 0.0486
Schistosoma mansoni zinc finger protein 0.0028 0.0076 0.0076
Echinococcus multilocularis muscleblind protein 0.018 0.3938 0.3902
Loa Loa (eye worm) hypothetical protein 0.0046 0.0541 0.0541
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.3741 0.3871
Echinococcus granulosus solute carrier family 5 0.0046 0.0541 0.0486
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0054 0.0745 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0468 0.0412
Schistosoma mansoni hypothetical protein 0.0205 0.4552 0.4552
Echinococcus granulosus sodium:glucose cotransporter 2 0.0046 0.0541 0.0486
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.8606 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0054 0.0745 0.5
Loa Loa (eye worm) hypothetical protein 0.0056 0.0782 0.0782
Loa Loa (eye worm) hypothetical protein 0.0046 0.0542 0.0542
Echinococcus multilocularis zinc finger protein 0.0028 0.0076 0.0018
Brugia malayi Bromodomain containing protein 0.0051 0.0649 0.042
Schistosoma mansoni bromodomain containing protein 0.0081 0.1413 0.1413
Loa Loa (eye worm) hypothetical protein 0.018 0.3938 0.3938
Entamoeba histolytica acetyltransferase, GNAT family 0.0047 0.0564 0.5
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0046 0.0541 0.0486
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.4234 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.0723 0.0723
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0046 0.0541 0.0486
Brugia malayi Muscleblind-like protein 0.018 0.3938 0.3789
Brugia malayi Sodium:solute symporter family protein 0.0046 0.0541 0.0309
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0468 0.0412
Loa Loa (eye worm) hypothetical protein 0.018 0.3938 0.3938
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0178 0.3874 0.3838
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.3678 0.364
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.8606 1
Brugia malayi MH2 domain containing protein 0.0144 0.302 0.2849
Schistosoma mansoni inositol transporter 0.0046 0.0541 0.0541
Echinococcus multilocularis muscleblind protein 1 0.018 0.3938 0.3902
Loa Loa (eye worm) bromodomain containing protein 0.0026 0.0018 0.0018
Echinococcus granulosus geminin 0.0205 0.4552 0.4519
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0054 0.0745 0.6413
Toxoplasma gondii hypothetical protein 0.0059 0.0859 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.3741 0.3871
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0178 0.3874 0.3874
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.302 0.302
Schistosoma mansoni sodium/solute symporter 0.0046 0.0541 0.0541
Mycobacterium ulcerans hypothetical protein 0.0192 0.4234 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0076 0.1303 0.1252
Echinococcus granulosus sodium:glucose cotransporter 0.0046 0.0541 0.0486
Loa Loa (eye worm) acetyltransferase 0.0178 0.3874 0.3874
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0076 0.1303 0.1252
Echinococcus granulosus zinc finger protein 0.0028 0.0076 0.0018
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0058 0.0058
Brugia malayi Bromodomain containing protein 0.0095 0.1771 0.157
Schistosoma mansoni hypothetical protein 0.0205 0.4552 0.4552
Plasmodium falciparum histone acetyltransferase GCN5 0.0047 0.0564 0.5
Onchocerca volvulus 0.0046 0.0541 0.5
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0046 0.0541 0.0486
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0054 0.0745 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0062 0.0952 0.0358
Echinococcus multilocularis geminin 0.0205 0.4552 0.4519
Schistosoma mansoni inositol transporter 0.0046 0.0541 0.0541
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0054 0.0745 0.6413
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.8606 1
Echinococcus granulosus muscleblind protein 0.018 0.3938 0.3902
Loa Loa (eye worm) hypothetical protein 0.0085 0.1532 0.1532
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.8606 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0054 0.0745 0.0691
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.302 0.302
Echinococcus multilocularis solute carrier family 5 0.0046 0.0541 0.0486
Echinococcus granulosus sodium:myo inositol cotransporter 0.0046 0.0541 0.0486
Giardia lamblia Histone acetyltransferase GCN5 0.0047 0.0564 0.5
Brugia malayi acetyltransferase, GNAT family protein 0.0178 0.3874 0.3724

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 7.33 uM PUBCHEM_BIOASSAY: Dose responses of compounds that activate the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) ChEMBL. No reference
EC50 (functional) > 32 uM PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279] ChEMBL. No reference
Potency (functional) 0.0291 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) 0.1778 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 1.8526 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) 2.0787 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (binding) 10 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference
Potency (functional) 23.7781 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 26.6795 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] 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.

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