Detailed information for compound 1484355

Basic information

Technical information
  • TDR Targets ID: 1484355
  • Name: 2-(3-chloro-2-methylphenyl)-6-nitro-4-(2,2,2- trifluoroethoxy)-1,2-benzothiazol-3-one
  • MW: 418.775 | Formula: C16H10ClF3N2O4S
  • H donors: 0 H acceptors: 3 LogP: 4.92 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1cc(OCC(F)(F)F)c2c(c1)sn(c2=O)c1cccc(c1C)Cl
  • InChi: 1S/C16H10ClF3N2O4S/c1-8-10(17)3-2-4-11(8)21-15(23)14-12(26-7-16(18,19)20)5-9(22(24)25)6-13(14)27-21/h2-6H,7H2,1H3
  • InChiKey: DXDXEHZMRORZAQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(3-chloro-2-methyl-phenyl)-6-nitro-4-(2,2,2-trifluoroethoxy)-1,2-benzothiazol-3-one
  • A3738/0158382

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens phosphatase, orphan 1 Starlite/ChEMBL No references
Homo sapiens mannose phosphate isomerase Starlite/ChEMBL No references
Homo sapiens phosphomannomutase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis phosphomannomutase, putative Get druggable targets OG5_127648 All targets in OG5_127648
Plasmodium berghei phosphomannomutase, putative Get druggable targets OG5_127648 All targets in OG5_127648
Loa Loa (eye worm) mannose-6-phosphate isomerase Get druggable targets OG5_127555 All targets in OG5_127555
Trypanosoma brucei gambiense phosphomannose isomerase, putative Get druggable targets OG5_127555 All targets in OG5_127555
Mycobacterium ulcerans mannose-6-phosphate isomerase ManA Get druggable targets OG5_127555 All targets in OG5_127555
Plasmodium yoelii Eukaryotic phosphomannomutase Get druggable targets OG5_127648 All targets in OG5_127648
Plasmodium berghei mannose-6-phosphate isomerase, putative Get druggable targets OG5_127555 All targets in OG5_127555
Toxoplasma gondii phosphomannomutase Get druggable targets OG5_127648 All targets in OG5_127648
Neospora caninum hypothetical protein Get druggable targets OG5_127555 All targets in OG5_127555
Schistosoma mansoni mannose-6-phosphate isomerase Get druggable targets OG5_127555 All targets in OG5_127555
Entamoeba histolytica phosphomannose isomerase, putative Get druggable targets OG5_127555 All targets in OG5_127555
Babesia bovis phosphomannomutase, putative Get druggable targets OG5_127648 All targets in OG5_127648
Trypanosoma congolense phosphomannose isomerase, putative Get druggable targets OG5_127555 All targets in OG5_127555
Leishmania major phosphomannomutase, putative Get druggable targets OG5_127648 All targets in OG5_127648
Plasmodium knowlesi phosphomannomutase, putative Get druggable targets OG5_127648 All targets in OG5_127648
Trypanosoma cruzi phosphomannose isomerase, putative Get druggable targets OG5_127555 All targets in OG5_127555
Plasmodium knowlesi mannose-6-phosphate isomerase, putative Get druggable targets OG5_127555 All targets in OG5_127555
Mycobacterium tuberculosis Probable mannose-6-phosphate isomerase ManA (phosphomannose isomerase) (phosphomannoisomerase) (PMI) (phosphohexoisomerase) (pho Get druggable targets OG5_127555 All targets in OG5_127555
Brugia malayi mannose-6-phosphate isomerase, class I family protein Get druggable targets OG5_127555 All targets in OG5_127555
Plasmodium vivax mannose-6-phosphate isomerase, putative Get druggable targets OG5_127555 All targets in OG5_127555
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_127555 All targets in OG5_127555
Schistosoma japonicum ko:K01840 phosphomannomutase [EC5.4.2.8], putative Get druggable targets OG5_127648 All targets in OG5_127648
Loa Loa (eye worm) mannose-6-phosphate isomerase Get druggable targets OG5_127555 All targets in OG5_127555
Candida albicans mannose-6-phosphate isomerase capable of functionally substituting for S. cerevisiae PMI40 (YER003C) Get druggable targets OG5_127555 All targets in OG5_127555
Trypanosoma brucei phosphomannomutase Get druggable targets OG5_127648 All targets in OG5_127648
Trypanosoma congolense phosphomannomutase, putative Get druggable targets OG5_127648 All targets in OG5_127648
Leishmania infantum phosphomannose isomerase Get druggable targets OG5_127555 All targets in OG5_127555
Leishmania major phosphomannose isomerase Get druggable targets OG5_127555 All targets in OG5_127555
Plasmodium falciparum phosphomannomutase, putative Get druggable targets OG5_127648 All targets in OG5_127648
Cryptosporidium parvum phosphomannomutase Get druggable targets OG5_127648 All targets in OG5_127648
Mycobacterium leprae probable mannose-6-phosphate isomerase ManA (PHOSPHOMANNOSE ISOMERASE) (PHOSPHOMANNOISOMERASE) (PMI) (PHOSPHOHEXOISOMERASE) (PHO Get druggable targets OG5_127555 All targets in OG5_127555
Neospora caninum phosphomannomutase 2, putative Get druggable targets OG5_127648 All targets in OG5_127648
Brugia malayi mannose-6-phosphate isomerase, class I family protein Get druggable targets OG5_127555 All targets in OG5_127555
Entamoeba histolytica phosphomannomutase, putative Get druggable targets OG5_127648 All targets in OG5_127648
Leishmania mexicana phosphomannomutase, putative Get druggable targets OG5_127648 All targets in OG5_127648
Plasmodium vivax phosphomannomutase, putative Get druggable targets OG5_127648 All targets in OG5_127648
Trypanosoma brucei gambiense phosphomannomutase, putative Get druggable targets OG5_127648 All targets in OG5_127648
Schistosoma mansoni phosphomannomutase Get druggable targets OG5_127648 All targets in OG5_127648
Trichomonas vaginalis phosphomannomutase, putative Get druggable targets OG5_127648 All targets in OG5_127648
Echinococcus multilocularis mannose 6 phosphate isomerase Get druggable targets OG5_127555 All targets in OG5_127555
Cryptosporidium parvum mannose-6-phosphate isomerase Get druggable targets OG5_127555 All targets in OG5_127555
Plasmodium falciparum mannose-6-phosphate isomerase, putative Get druggable targets OG5_127555 All targets in OG5_127555
Leishmania donovani phosphomannose isomerase Get druggable targets OG5_127555 All targets in OG5_127555
Brugia malayi phosphomannomutase 2 Get druggable targets OG5_127648 All targets in OG5_127648
Candida albicans phosphomannomutase that can functionally substitute for S. cerevisiae SEC53 (YFL045C) Get druggable targets OG5_127648 All targets in OG5_127648
Trypanosoma cruzi phosphomannose isomerase, putative Get druggable targets OG5_127555 All targets in OG5_127555
Toxoplasma gondii phosphomannose isomerase type I protein Get druggable targets OG5_127555 All targets in OG5_127555
Trypanosoma brucei phosphomannose isomerase Get druggable targets OG5_127555 All targets in OG5_127555
Onchocerca volvulus Putative phosphomannomutase Get druggable targets OG5_127648 All targets in OG5_127648
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_127648 All targets in OG5_127648
Leishmania mexicana phosphomannose isomerase, putative Get druggable targets OG5_127555 All targets in OG5_127555
Candida albicans mannose-6-phosphate isomerase capable of functionally substituting for S. cerevisiae PMI40 (YER003C) Get druggable targets OG5_127555 All targets in OG5_127555
Leishmania braziliensis phosphomannose isomerase Get druggable targets OG5_127555 All targets in OG5_127555
Leishmania infantum phosphomannomutase, putative Get druggable targets OG5_127648 All targets in OG5_127648
Theileria parva mannose-6-phosphate isomerase, putative Get druggable targets OG5_127555 All targets in OG5_127555
Leishmania donovani phosphomannomutase, putative Get druggable targets OG5_127648 All targets in OG5_127648
Theileria parva phosphomannomutase, putative Get druggable targets OG5_127648 All targets in OG5_127648
Schistosoma japonicum IPR005002,Eukaryotic phosphomannomutase,domain-containing Get druggable targets OG5_127648 All targets in OG5_127648
Candida albicans phosphomannomutase that can functionally substitute for S. cerevisiae SEC53 (YFL045C) Get druggable targets OG5_127648 All targets in OG5_127648
Schistosoma japonicum ko:K01809 mannose-6-phosphate isomerase [EC5.3.1.8], putative Get druggable targets OG5_127555 All targets in OG5_127555
Trichomonas vaginalis mannose-6-phosphate isomerase, putative Get druggable targets OG5_127555 All targets in OG5_127555
Babesia bovis phosphomannose isomerase type I family protein Get druggable targets OG5_127555 All targets in OG5_127555
Echinococcus granulosus mannose 6 phosphate isomerase Get druggable targets OG5_127555 All targets in OG5_127555
Echinococcus granulosus phosphomannomutase Get druggable targets OG5_127648 All targets in OG5_127648
Trypanosoma cruzi phosphomannomutase, putative Get druggable targets OG5_127648 All targets in OG5_127648
Plasmodium yoelii Phosphomannose isomerase type I, putative Get druggable targets OG5_127555 All targets in OG5_127555
Loa Loa (eye worm) phosphomannomutase 2 Get druggable targets OG5_127648 All targets in OG5_127648
Echinococcus multilocularis phosphomannomutase Get druggable targets OG5_127648 All targets in OG5_127648
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei Putative Phosphatase/Protein of unknown function DUF89, putative phosphatase, orphan 1 292 aa 281 aa 28.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica mannose-6-phosphate isomerase, putative 0.0054 0.0297 0.0297
Giardia lamblia Aldose reductase 0.0066 0.2156 0.5
Plasmodium falciparum mannose-6-phosphate isomerase, putative 0.0117 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0066 0.2156 0.2156
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0066 0.2156 0.2156
Echinococcus multilocularis aldo keto reductase 0.0066 0.2156 0.2156
Loa Loa (eye worm) oxidoreductase 0.0066 0.2156 0.2156
Trypanosoma cruzi aldo/keto reductase, putative 0.0066 0.2156 0.2156
Mycobacterium tuberculosis Probable oxidoreductase 0.0066 0.2156 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0066 0.2156 0.2156
Echinococcus multilocularis aldo keto reductase 0.0066 0.2156 0.2156
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0066 0.2156 0.2156
Trichomonas vaginalis aldo-keto reductase, putative 0.0066 0.2156 0.2156
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0066 0.2156 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0066 0.2156 0.2156
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0066 0.2156 0.2156
Trypanosoma cruzi Putative Phosphatase/Protein of unknown function DUF89, putative 0.0066 0.2122 0.2122
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0066 0.2156 0.2156
Loa Loa (eye worm) oxidoreductase 0.0066 0.2156 0.2156
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0066 0.2156 0.2156
Leishmania major aldo-keto reductase-like protein 0.0066 0.2156 0.2156
Toxoplasma gondii aldose reductase, putative 0.0066 0.2156 0.2156
Trichomonas vaginalis aldo/keto reductase, putative 0.0066 0.2156 0.2156
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0066 0.2156 0.2156
Loa Loa (eye worm) mannose-6-phosphate isomerase 0.0117 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0066 0.2156 0.2156
Loa Loa (eye worm) oxidoreductase 0.0066 0.2156 0.2156
Trichomonas vaginalis aldo-keto reductase, putative 0.0066 0.2156 0.2156
Schistosoma mansoni mannose-6-phosphate isomerase 0.0117 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0066 0.2156 0.2156
Brugia malayi mannose-6-phosphate isomerase, class I family protein 0.0117 1 1
Schistosoma mansoni aldo-keto reductase 0.0066 0.2156 0.2156
Onchocerca volvulus 0.0066 0.2156 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0066 0.2156 0.2156
Trichomonas vaginalis aldo/keto reductase, putative 0.0066 0.2156 0.2156
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0066 0.2156 0.2156
Giardia lamblia Aldose reductase 0.0066 0.2156 0.5
Trypanosoma cruzi aldo-keto reductase 0.0066 0.2156 0.2156
Onchocerca volvulus 0.0066 0.2156 1
Schistosoma mansoni aldo-keto reductase 0.0066 0.2156 0.2156
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0066 0.2156 0.2156
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0066 0.2156 0.2156
Echinococcus granulosus aldo keto reductase 0.0066 0.2156 0.2156
Trypanosoma brucei Putative Phosphatase/Protein of unknown function DUF89, putative 0.0066 0.2122 0.2122
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0066 0.2156 0.2156
Onchocerca volvulus 0.0066 0.2156 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0066 0.2156 0.2156
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0066 0.2156 0.2156
Trypanosoma cruzi Putative Phosphatase/Protein of unknown function DUF89, putative 0.0066 0.2122 0.2122
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0066 0.2156 0.2156
Echinococcus granulosus mannose 6 phosphate isomerase 0.0117 1 1
Plasmodium vivax mannose-6-phosphate isomerase, putative 0.0117 1 1
Trypanosoma brucei aldo-keto reductase, putative 0.0066 0.2156 0.2156
Onchocerca volvulus 0.0066 0.2156 1
Loa Loa (eye worm) oxidoreductase 0.0066 0.2156 0.2156
Entamoeba histolytica aldose reductase, putative 0.0066 0.2156 0.2156
Trypanosoma brucei phosphomannose isomerase 0.0117 1 1
Trichomonas vaginalis mannose-6-phosphate isomerase, putative 0.0117 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0066 0.2156 0.2156
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0066 0.2156 0.2156
Entamoeba histolytica aldose reductase, putative 0.0066 0.2156 0.2156
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0066 0.2156 0.2156
Echinococcus multilocularis aldo keto reductase 0.0066 0.2156 0.2156
Trichomonas vaginalis aldo-keto reductase, putative 0.0066 0.2156 0.2156
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0066 0.2156 0.2156
Onchocerca volvulus 0.0066 0.2156 1
Echinococcus multilocularis mannose 6 phosphate isomerase 0.0117 1 1
Loa Loa (eye worm) oxidoreductase 0.0066 0.2156 0.2156
Trypanosoma cruzi phosphomannose isomerase, putative 0.0117 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0066 0.2156 0.2156
Onchocerca volvulus 0.0066 0.2156 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0066 0.2156 0.2156
Trichomonas vaginalis aldo-keto reductase, putative 0.0066 0.2156 0.2156
Echinococcus granulosus hypothetical protein 0.0066 0.2156 0.2156
Trichomonas vaginalis aldo-keto reductase, putative 0.0066 0.2156 0.2156
Trichomonas vaginalis aldo/keto reductase, putative 0.0066 0.2156 0.2156
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0066 0.2156 0.2156
Echinococcus granulosus aldo keto reductase 0.0066 0.2156 0.2156
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0066 0.2156 0.2156
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0066 0.2156 0.2156
Schistosoma mansoni pol-related 0.0066 0.2156 0.2156
Echinococcus granulosus aldo keto reductase 0.0066 0.2156 0.2156
Trypanosoma cruzi phosphomannose isomerase, putative 0.0117 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0066 0.2156 0.2156
Leishmania major phosphomannose isomerase 0.0117 1 1
Mycobacterium ulcerans mannose-6-phosphate isomerase ManA 0.0117 1 1
Trypanosoma brucei prostaglandin f synthase 0.0066 0.2156 0.2156
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0066 0.2156 0.2156
Echinococcus multilocularis aldo keto reductase 0.0066 0.2156 0.2156
Loa Loa (eye worm) mannose-6-phosphate isomerase 0.0117 1 1
Entamoeba histolytica aldose reductase, putative 0.0066 0.2156 0.2156
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0066 0.2156 0.2156
Leishmania major prostaglandin f synthase, putative 0.0066 0.2156 0.2156
Trichomonas vaginalis aldo-keto reductase, putative 0.0066 0.2156 0.2156
Trichomonas vaginalis aldo-keto reductase, putative 0.0066 0.2156 0.2156
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0066 0.2156 0.2156
Trichomonas vaginalis aldo-keto reductase, putative 0.0066 0.2156 0.2156
Trichomonas vaginalis aldo-keto reductase, putative 0.0066 0.2156 0.2156
Entamoeba histolytica phosphomannose isomerase, putative 0.0117 1 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.2156 0.2156
Toxoplasma gondii phosphomannose isomerase type I protein 0.0117 1 1
Leishmania major hypothetical protein, conserved 0.0066 0.2122 0.2122

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.555 uM PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1565, AID1574] ChEMBL. No reference
IC50 (binding) = 3.03 uM PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620] ChEMBL. No reference
IC50 (binding) = 9.06 uM PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574] 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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