Detailed information for compound 200321

Basic information

Technical information
  • TDR Targets ID: 200321
  • Name: N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]propy lcarbamothioylamino]phenyl]thiadiazole-4-carb oxamide
  • MW: 533.513 | Formula: C21H17F6N5OS2
  • H donors: 2 H acceptors: 3 LogP: 5.84 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/N=C(/Nc1ccc(cc1)NC(=O)c1csnn1)\S
  • InChi: 1S/C21H17F6N5OS2/c1-2-16(11-7-12(20(22,23)24)9-13(8-11)21(25,26)27)30-19(34)29-15-5-3-14(4-6-15)28-18(33)17-10-35-32-31-17/h3-10,16H,2H2,1H3,(H,28,33)(H2,29,30,34)
  • InChiKey: PIBISHIYCBWNHA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[4-[[[1-[3,5-bis(trifluoromethyl)phenyl]propylamino]-thioxomethyl]amino]phenyl]-4-thiadiazolecarboxamide
  • N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]propylcarbamothioylamino]phenyl]-1,2,3-thiadiazole-4-carboxamide
  • N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]propylthiocarbamoylamino]phenyl]thiadiazole-4-carboxamide
  • 1,2,3-Thiadiazole-4-carboxamide, N-[4-[[[[1-[3,5-bis(trifluoromethyl)phenyl]propyl]amino]thioxomethyl]amino]phenyl]-
  • AIDS-211656
  • AIDS211656

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
Trichomonas vaginalis DNA helicase recq1, putative 0.0019 0.0482 0.0482
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0013 0.017 0.0801
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0184 0.8815 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0012 0.015 0.021
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0009 0.00000000016038 0.00000000016038
Onchocerca volvulus 0.0012 0.015 0.015
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.0655 0.0655
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0034 0.1234 0.1234
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.004 0.156 0.1563
Trichomonas vaginalis chromobox protein, putative 0.0034 0.1234 0.1234
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.004 0.156 0.2183
Trichomonas vaginalis chromobox protein, putative 0.0034 0.1234 0.1234
Onchocerca volvulus 0.0058 0.2452 0.2452
Trichomonas vaginalis conserved hypothetical protein 0.0031 0.1115 0.1115
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0051 0.212 0.2124
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0012 0.015 0.021
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0074 0.3248 0.3254
Loa Loa (eye worm) hypothetical protein 0.0012 0.015 0.015
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0051 0.212 0.212
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.004 0.156 0.1563
Echinococcus multilocularis survival motor neuron protein 1 0.0208 0.9982 1
Brugia malayi hypothetical protein 0.0012 0.015 0.015
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0031 0.1115 0.1115
Plasmodium vivax aspartyl proteinase, putative 0.0051 0.212 1
Plasmodium falciparum plasmepsin III 0.0012 0.015 0.0708
Schistosoma mansoni hypothetical protein 0.006 0.2554 0.3573
Schistosoma mansoni jun-related protein 0.006 0.2554 0.3573
Plasmodium falciparum plasmepsin I 0.0051 0.212 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0026 0.0858 0.1201
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0026 0.0858 0.1201
Echinococcus multilocularis Chromo domain 0.0009 0.00000000016038 0.00000000016067
Schistosoma mansoni chromobox protein 0.0056 0.2349 0.3287
Loa Loa (eye worm) hypothetical protein 0.0029 0.0992 0.0994
Plasmodium falciparum plasmepsin II 0.0051 0.212 1
Onchocerca volvulus 0.0029 0.0992 0.0992
Loa Loa (eye worm) CHromoDomain protein family member 0.0009 0.00000000016038 0.00000000016067
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0009 0.00000000016038 0.00000000016038
Brugia malayi beta-lactamase 0.0029 0.0992 0.0994
Loa Loa (eye worm) hypothetical protein 0.0031 0.1115 0.1117
Brugia malayi beta-lactamase family protein 0.0029 0.0992 0.0994
Brugia malayi Eukaryotic aspartyl protease family protein 0.0012 0.015 0.015
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0025 0.081 0.0811
Trichomonas vaginalis DNA helicase recq, putative 0.0019 0.0482 0.0482
Entamoeba histolytica chromodomain-helicase-DNA-binding protein, putative 0.0009 0.00000000016038 0.000000036761
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0029 0.0992 0.1388
Onchocerca volvulus 0.0025 0.0775 0.0775
Echinococcus multilocularis chromobox protein 1 0.0056 0.2349 0.2354
Brugia malayi hypothetical protein 0.0208 0.9982 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0183 0.873 0.8746
Trichomonas vaginalis set domain proteins, putative 0.0208 1 1
Onchocerca volvulus 0.0035 0.1318 0.1318
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0009 0.00000000016038 0.00000000016038
Plasmodium vivax aspartyl protease, putative 0.0012 0.015 0.0708
Entamoeba histolytica chromodomain-helicase-DNA-binding protein, putative 0.0009 0.00000000016038 0.000000036761
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0026 0.0858 0.1201
Brugia malayi Pepsin A precursor 0.0012 0.015 0.015
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0026 0.0858 0.086
Schistosoma mansoni blooms syndrome DNA helicase 0.0015 0.0284 0.0398
Loa Loa (eye worm) hypothetical protein 0.0029 0.0992 0.0994
Schistosoma mansoni cathepsin D (A01 family) 0.0151 0.7147 1
Brugia malayi bZIP transcription factor family protein 0.0074 0.3248 0.3254
Plasmodium vivax aspartyl protease, putative 0.0012 0.015 0.0708
Plasmodium vivax plasmepsin IV, putative 0.0051 0.212 1
Echinococcus granulosus survival motor neuron protein 1 0.0208 0.9982 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.212 0.2124
Mycobacterium ulcerans esterase/lipase LipP 0.0029 0.0992 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0009 0.00000000016038 0.00000000016038
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0035 0.1318 0.1844
Trichomonas vaginalis esterase, putative 0.0029 0.0992 0.0992
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.004 0.156 0.1563
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0012 0.015 0.021
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0029 0.0992 0.0994
Brugia malayi hypothetical protein 0.0012 0.015 0.015
Trichomonas vaginalis chromobox protein, putative 0.0056 0.2349 0.2349
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0051 0.212 0.2967
Trichomonas vaginalis penicillin-binding protein, putative 0.0029 0.0992 0.0992
Brugia malayi hypothetical protein 0.0058 0.2452 0.2456
Loa Loa (eye worm) hypothetical protein 0.0208 0.9982 1
Plasmodium falciparum plasmepsin VI 0.0051 0.212 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.3147 0.3152
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0012 0.015 0.021
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0029 0.0992 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0292 0.0292
Schistosoma mansoni survival motor neuron protein 0.0042 0.167 0.2337
Loa Loa (eye worm) hypothetical protein 0.0029 0.0992 0.0994
Echinococcus granulosus chromodomain helicase DNA binding protein 1 0.0009 0.00000000016038 0.00000000016067
Brugia malayi aspartic protease BmAsp-1, identical 0.0012 0.015 0.015
Echinococcus multilocularis chromobox protein 1 0.0056 0.2349 0.2354
Schistosoma mansoni cathepsin D (A01 family) 0.0151 0.7147 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0012 0.015 0.021
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0074 0.3248 0.3254
Toxoplasma gondii aspartyl protease 0.0012 0.015 0.0708
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0012 0.015 0.021
Onchocerca volvulus 0.0042 0.167 0.167
Echinococcus granulosus chromobox protein 1 0.0056 0.2349 0.2354
Brugia malayi CHD4 protein 0.0009 0.00000000016038 0.00000000016067
Echinococcus multilocularis beta LACTamase domain containing family member 0.0029 0.0992 0.0994
Echinococcus multilocularis chromodomain helicase DNA binding protein 4 0.0009 0.00000000016038 0.00000000016067
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0009 0.00000000016038 0.00000000016038
Brugia malayi Type III restriction enzyme, res subunit family protein 0.0009 0.00000000016038 0.00000000016067
Brugia malayi Bloom's syndrome protein homolog 0.0019 0.0482 0.0483
Echinococcus granulosus histone lysine methyltransferase setb 0.0026 0.0858 0.086
Entamoeba histolytica recQ family helicase, putative 0.001 0.0044 1
Plasmodium vivax hypothetical protein, conserved 0.0009 0.00000000016038 0.00000000075648
Loa Loa (eye worm) hypothetical protein 0.0026 0.0858 0.086
Trypanosoma cruzi hypothetical protein, conserved 0.0029 0.0992 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.00000000016038 0.00000000016067
Echinococcus multilocularis Chromobox protein 3 0.0009 0.000000055213 0.000000055312
Echinococcus multilocularis bloom syndrome protein 0.0019 0.0482 0.0483
Echinococcus granulosus geminin 0.0149 0.7023 0.7035
Plasmodium vivax plasmepsin V, putative 0.0012 0.015 0.0708
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0029 0.0992 0.1388
Plasmodium falciparum plasmepsin IV 0.0051 0.212 1
Brugia malayi Pre-SET motif family protein 0.0026 0.0858 0.086
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0009 0.00000000016038 0.00000000016038
Plasmodium falciparum chromodomain-helicase-DNA-binding protein 1 homolog, putative 0.0009 0.00000000016038 0.00000000075648
Trypanosoma brucei hypothetical protein, conserved 0.0029 0.0992 1
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0016 0.0368 0.1736
Schistosoma mansoni hypothetical protein 0.0149 0.7023 0.9826
Loa Loa (eye worm) hypothetical protein 0.0025 0.0775 0.0776
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0012 0.015 0.0708
Toxoplasma gondii aspartyl protease ASP3 0.0012 0.015 0.0708
Toxoplasma gondii aspartyl protease ASP1 0.0051 0.212 1
Plasmodium falciparum plasmepsin IX 0.0012 0.015 0.0708
Toxoplasma gondii ABC1 family protein 0.0029 0.0992 0.4678
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.0655 0.0655
Loa Loa (eye worm) hypothetical protein 0.0029 0.0992 0.0994
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.004 0.156 0.1563
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0012 0.015 0.021
Mycobacterium ulcerans beta-lactamase 0.0029 0.0992 0.5
Schistosoma mansoni chromobox protein 0.0056 0.2349 0.3287
Onchocerca volvulus 0.0012 0.015 0.015
Plasmodium falciparum plasmepsin VIII, putative 0.0012 0.015 0.0708
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0026 0.0858 0.4049
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0009 0.00000000016038 0.00000000016038
Entamoeba histolytica hypothetical protein 0.0009 0.00000000016038 0.000000036761
Schistosoma mansoni chromodomain helicase DNA binding protein 0.0009 0.00000000016038 0.00000000022441
Mycobacterium leprae conserved hypothetical protein 0.0029 0.0992 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0012 0.015 0.021
Echinococcus granulosus chromodomain helicase DNA binding protein 4 0.0009 0.00000000016038 0.00000000016067
Schistosoma mansoni hypothetical protein 0.0009 0.00000000016038 0.00000000022441
Echinococcus multilocularis chromodomain helicase DNA binding protein 1 0.0009 0.00000000016038 0.00000000016067
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.004 0.156 0.2183
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0026 0.0858 0.086
Trichomonas vaginalis chromobox protein, putative 0.0056 0.2349 0.2349
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0009 0.00000000016038 0.00000000016038
Brugia malayi Heterochromatin protein 1 0.0056 0.2349 0.2354
Echinococcus multilocularis geminin 0.0149 0.7023 0.7035
Brugia malayi beta-lactamase family protein 0.0029 0.0992 0.0994
Onchocerca volvulus 0.0029 0.0992 0.0992
Loa Loa (eye worm) RecQ helicase 0.0019 0.0482 0.0483
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0029 0.0992 0.0994
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0009 0.00000000016038 0.00000000016038
Schistosoma mansoni chromodomain helicase DNA binding protein 0.0009 0.00000000016038 0.00000000022441
Schistosoma mansoni hypothetical protein 0.0149 0.7023 0.9826
Echinococcus granulosus beta LACTamase domain containing family member 0.0029 0.0992 0.0994
Mycobacterium ulcerans lipase LipD 0.0029 0.0992 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.004 0.156 0.1563
Loa Loa (eye worm) aspartyl protease 6 0.0012 0.015 0.015
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.004 0.156 0.2183
Trichomonas vaginalis DNA helicase recq, putative 0.001 0.0044 0.0044
Mycobacterium leprae Probable lipase LipE 0.0029 0.0992 0.5
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0013 0.0177 0.0837
Echinococcus granulosus jun protein 0.0074 0.3248 0.3254
Schistosoma mansoni hypothetical protein 0.0042 0.167 0.2337
Plasmodium vivax SET domain protein, putative 0.0026 0.0858 0.4049
Plasmodium vivax hypothetical protein, conserved 0.0029 0.0992 0.4678
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0009 0.00000000016038 0.00000000016038
Echinococcus granulosus chromobox protein 1 0.0056 0.2349 0.2354
Echinococcus granulosus Chromobox protein 3 0.0009 0.000000055213 0.000000055312
Brugia malayi SET domain containing protein 0.001 0.0048 0.0049
Trypanosoma cruzi hypothetical protein, conserved 0.0029 0.0992 1
Plasmodium vivax aspartyl protease, putative 0.0012 0.015 0.0708
Toxoplasma gondii chromodomain helicase DNA binding protein CHD1/SWI2/SNF2 0.0009 0.00000000016038 0.00000000075648
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0051 0.212 1
Brugia malayi chromobox protein homolog 3 0.0031 0.1115 0.1117
Echinococcus granulosus bloom syndrome protein 0.0019 0.0482 0.0483
Loa Loa (eye worm) hypothetical protein 0.0012 0.015 0.015
Echinococcus granulosus Chromo domain 0.0009 0.00000000016038 0.00000000016067
Trichomonas vaginalis penicillin-binding protein, putative 0.0029 0.0992 0.0992
Plasmodium falciparum plasmepsin VII 0.0012 0.015 0.0708
Mycobacterium ulcerans hypothetical protein 0.0029 0.0992 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0009 0.00000000016038 0.00000000016038
Trichomonas vaginalis D-aminoacylase, putative 0.0029 0.0992 0.0992
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0051 0.212 0.2124
Plasmodium falciparum plasmepsin V 0.0012 0.015 0.0708
Loa Loa (eye worm) hypothetical protein 0.0029 0.0992 0.0994
Trichomonas vaginalis D-aminoacylase, putative 0.0029 0.0992 0.0992
Plasmodium vivax aspartyl proteinase, putative 0.0012 0.015 0.0708
Schistosoma mansoni memapsin-2 (A01 family) 0.0012 0.015 0.021
Leishmania major hypothetical protein, conserved 0.0029 0.0992 1
Loa Loa (eye worm) beta-lactamase 0.0029 0.0992 0.0994
Brugia malayi Associated with TFs and helicases family protein 0.0009 0.00000000016038 0.00000000016067
Echinococcus multilocularis jun protein 0.0074 0.3248 0.3254
Brugia malayi Pre-SET motif family protein 0.0183 0.873 0.8746
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0009 0.00000000016038 0.00000000016038
Onchocerca volvulus 0.0029 0.0992 0.0992
Brugia malayi aspartic protease BmAsp-2, identical 0.0012 0.015 0.015
Onchocerca volvulus 0.0009 0.000000055213 0.000000055213
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0042 0.167 0.1673
Loa Loa (eye worm) hypothetical protein 0.0029 0.0992 0.0994
Plasmodium falciparum plasmepsin X 0.0012 0.015 0.0708
Loa Loa (eye worm) heterochromatin protein 1 0.0056 0.2349 0.2354
Trichomonas vaginalis D-aminoacylase, putative 0.0029 0.0992 0.0992
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0012 0.015 0.015
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0051 0.212 0.2124
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0009 0.00000000016038 0.00000000016038
Trichomonas vaginalis conserved hypothetical protein 0.0031 0.1115 0.1115
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.004 0.156 0.1563
Entamoeba histolytica chromodomain-helicase-DNA-binding protein, putative 0.0009 0.00000000016038 0.000000036761

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.001 uM Inhibitory activity against cytomegalo virus was determined ChEMBL. 15177441
IC50 (functional) > 3.7 uM Inhibitory activity against varicella zoster virus was determined ChEMBL. 15177441
IC50 (functional) = 5 uM Inhibitory activity against herpes simplex virus was determined ChEMBL. 15177441
IC50 (functional) > 5 uM Inhibitory activity against respiratory syncytial virus was determined ChEMBL. 15177441
IC50 (functional) > 7.5 uM Inhibitory activity against MTS host cell toxicity was determined ChEMBL. 15177441

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

1 literature reference was collected for this gene.

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