Detailed information for compound 605317

Basic information

Technical information
  • TDR Targets ID: 605317
  • Name: 3-(1,2,3-benzothiadiazol-6-yl)-1-[3,5-bis(tri fluoromethyl)phenyl]urea
  • MW: 406.306 | Formula: C15H8F6N4OS
  • H donors: 2 H acceptors: 3 LogP: 4.2 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc2c(c1)snn2)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
  • InChi: 1S/C15H8F6N4OS/c16-14(17,18)7-3-8(15(19,20)21)5-10(4-7)23-13(26)22-9-1-2-11-12(6-9)27-25-24-11/h1-6H,(H2,22,23,26)
  • InChiKey: BITXIWOVETWPHK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ZINC01042844

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
Loa Loa (eye worm) jmjC domain-containing protein 0.0035 0.0716 0.0342
Plasmodium vivax SET domain protein, putative 0.003 0.0571 0.7111
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0027 0.0463 0.0114
Trypanosoma brucei importin beta-1 subunit, putative 0.0033 0.0644 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0539 0.0477
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0101 0.2629 0.2362
Schistosoma mansoni microsomal glutathione s-transferase 0.0229 0.6351 0.6351
Trypanosoma brucei PAB1-binding protein , putative 0.0029 0.0524 0.5234
Schistosoma mansoni hypothetical protein 0.0029 0.0538 0.0538
Echinococcus granulosus importin subunit beta 1 0.0033 0.0644 0.0583
Brugia malayi Pre-SET motif family protein 0.0211 0.5827 1
Brugia malayi Bromodomain containing protein 0.0029 0.0538 0.0923
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0349 0.9862 1
Brugia malayi PHD-finger family protein 0.0029 0.0538 0.0923
Echinococcus granulosus lysine specific demethylase 5A 0.0035 0.0716 0.0655
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0101 0.2629 0.2629
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0101 0.2629 0.2629
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0571 0.0571
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0571 0.0571
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0524 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0571 0.051
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0211 0.5827 0.5739
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0524 0.5234
Echinococcus granulosus GTP binding nuclear protein Ran 0.0024 0.0392 0.033
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0571 0.051
Toxoplasma gondii HEAT repeat-containing protein 0.0033 0.0644 0.0422
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0024 0.0392 0.0673
Loa Loa (eye worm) PHD-finger family protein 0.0029 0.0538 0.0154
Loa Loa (eye worm) hypothetical protein 0.0029 0.0538 0.0154
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0095 0.2464 0.2415
Echinococcus granulosus jumonji domain containing protein 0.004 0.0869 0.081
Toxoplasma gondii LsmAD domain-containing protein 0.0029 0.0524 0.0221
Loa Loa (eye worm) hypothetical protein 0.005 0.1142 0.0792
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.0538 0.0244
Brugia malayi Pre-SET motif family protein 0.003 0.0571 0.098
Loa Loa (eye worm) hypothetical protein 0.0029 0.0524 0.0139
Onchocerca volvulus 0.003 0.0571 0.0054
Toxoplasma gondii MAPEG family protein 0.0229 0.6351 1
Schistosoma mansoni importin beta-1 0.0033 0.0644 0.0644
Brugia malayi jmjC domain containing protein 0.0035 0.0716 0.1228
Echinococcus multilocularis geminin 0.0354 1 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0571 0.03
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0101 0.2629 0.2581
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0524 0.5234
Trypanosoma brucei importin beta-1 subunit, putative 0.0033 0.0644 1
Schistosoma mansoni jumonji domain containing protein 0.0076 0.1894 0.1894
Schistosoma mansoni hypothetical protein 0.0349 0.9862 0.9862
Plasmodium falciparum phd finger protein, putative 0.0029 0.0538 0.5782
Leishmania major importin beta-1 subunit, putative 0.0027 0.0463 0.542
Plasmodium falciparum importin beta, putative 0.0033 0.0644 1
Echinococcus granulosus snurportin 1 0.0349 0.9862 0.9862
Leishmania major hypothetical protein, conserved 0.0029 0.0524 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0095 0.2464 0.2415
Trypanosoma cruzi importin beta-1 subunit, putative 0.0027 0.0463 0.542
Echinococcus multilocularis snurportin 1 0.0349 0.9862 0.9862
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0716 0.0716
Schistosoma mansoni ran 0.0024 0.0392 0.0392
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0524 1
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0024 0.0392 0.033
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0101 0.2629 0.2581
Plasmodium vivax hypothetical protein, conserved 0.0029 0.0538 0.5782
Echinococcus multilocularis microsomal glutathione S transferase 3 0.0229 0.6351 0.6327
Brugia malayi N-terminal motif family protein 0.0175 0.478 0.8204
Trichomonas vaginalis set domain proteins, putative 0.024 0.6675 1
Echinococcus multilocularis PHD finger protein rhinoceros 0.0029 0.0538 0.0476
Schistosoma mansoni hypothetical protein 0.0013 0.0064 0.0064
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.0538 0.0244
Plasmodium vivax importin-beta 2, putative 0.0033 0.0644 1
Giardia lamblia PHD finger protein 15 0.0029 0.0538 1
Schistosoma mansoni hypothetical protein 0.0354 1 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0716 0.0716
Brugia malayi hypothetical protein 0.0018 0.0229 0.0392
Loa Loa (eye worm) hypothetical protein 0.0033 0.0644 0.0266
Entamoeba histolytica hypothetical protein 0.0027 0.0463 1
Echinococcus granulosus peregrin 0.0029 0.0538 0.0476
Echinococcus multilocularis peregrin 0.0029 0.0538 0.0476
Plasmodium vivax ataxin-2 like protein, putative 0.0029 0.0524 0.5234
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0571 0.0571
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0571 0.0571
Loa Loa (eye worm) hypothetical protein 0.0175 0.478 0.4634
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0101 0.2629 0.4512
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0175 0.478 0.6913
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0101 0.2629 0.2629
Echinococcus granulosus PHD finger protein rhinoceros 0.0029 0.0538 0.0476
Echinococcus multilocularis importin subunit beta 1 0.0033 0.0644 0.0583
Brugia malayi jmjC domain containing protein 0.0095 0.2464 0.4229
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0027 0.0463 0.0114
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0101 0.2629 0.2581
Onchocerca volvulus 0.024 0.6675 1
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0571 0.051
Echinococcus multilocularis lysine specific demethylase 5A 0.0035 0.0716 0.0655
Loa Loa (eye worm) jmjC domain-containing protein 0.006 0.1439 0.1106
Echinococcus granulosus microsomal glutathione S transferase 3 0.0229 0.6351 0.6327
Schistosoma mansoni ran 0.0024 0.0392 0.0392
Echinococcus multilocularis jumonji domain containing protein 0.004 0.0869 0.081
Brugia malayi hypothetical protein 0.0029 0.0524 0.0899
Loa Loa (eye worm) hypothetical protein 0.003 0.0571 0.0189
Brugia malayi Importin beta-1 subunit 0.0033 0.0644 0.1105
Schistosoma mansoni hypothetical protein 0.0354 1 1
Trichomonas vaginalis importin beta-1, putative 0.0027 0.0463 0.0114
Brugia malayi RNA, U transporter 1 0.0093 0.24 0.4119
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0101 0.2629 0.2581
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0029 0.0538 0.0538
Schistosoma mansoni membrane associated proteins in eicosanoid and glutathione metabolism family member 0.0229 0.6351 0.6351

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 19.4 uM Huh7 cytotoxicity for Pf inhibitors Novartis-GNF Malaria Box. No reference
CC50 = 19.4 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 4.36 uM W2 Pf proliferation inhibition Novartis-GNF Malaria Box. No reference
EC50 (functional) = 4.36 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) = 6.37 uM PF proliferation inhibition 3D7 Novartis-GNF Malaria Box. No reference
EC50 (functional) = 6.37 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
IFI promiscuity index = 0.12821 IFI promiscuity index Novartis-GNF Malaria Box. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18579783

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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