Detailed information for compound 1525378

Basic information

Technical information
  • TDR Targets ID: 1525378
  • Name: 2-(4-fluorophenyl)-4,6-dinitro-1,2-benzothiaz ol-3-one
  • MW: 335.267 | Formula: C13H6FN3O5S
  • H donors: 0 H acceptors: 5 LogP: 2.77 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)n1sc2c(c1=O)c(cc(c2)[N+](=O)[O-])[N+](=O)[O-]
  • InChi: 1S/C13H6FN3O5S/c14-7-1-3-8(4-2-7)15-13(18)12-10(17(21)22)5-9(16(19)20)6-11(12)23-15/h1-6H
  • InChiKey: XNQGGNMXUSXFNJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ZINC04689445
  • A3509/0148652

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Loa Loa (eye worm) phosphomannomutase 2 Get druggable targets OG5_127648 All targets in OG5_127648
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
Schistosoma japonicum ko:K01840 phosphomannomutase [EC5.4.2.8], putative Get druggable targets OG5_127648 All targets in OG5_127648
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 phosphomannomutase 2 Get druggable targets OG5_127648 All targets in OG5_127648
Plasmodium vivax phosphomannomutase, putative Get druggable targets OG5_127648 All targets in OG5_127648
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_127555 All targets in OG5_127555
Trypanosoma cruzi 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 congolense phosphomannose isomerase, putative 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 knowlesi 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
Neospora caninum hypothetical protein Get druggable targets OG5_127555 All targets in OG5_127555
Toxoplasma gondii phosphomannomutase Get druggable targets OG5_127648 All targets in OG5_127648
Schistosoma mansoni mannose-6-phosphate isomerase Get druggable targets OG5_127555 All targets in OG5_127555
Entamoeba histolytica phosphomannomutase, putative Get druggable targets OG5_127648 All targets in OG5_127648
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
Mycobacterium ulcerans mannose-6-phosphate isomerase ManA 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
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
Leishmania braziliensis phosphomannomutase, putative Get druggable targets OG5_127648 All targets in OG5_127648
Echinococcus multilocularis phosphomannomutase 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 cruzi phosphomannose isomerase, putative Get druggable targets OG5_127555 All targets in OG5_127555
Plasmodium yoelii Phosphomannose isomerase type I, putative Get druggable targets OG5_127555 All targets in OG5_127555
Echinococcus granulosus phosphomannomutase Get druggable targets OG5_127648 All targets in OG5_127648
Babesia bovis phosphomannomutase, putative Get druggable targets OG5_127648 All targets in OG5_127648
Trichomonas vaginalis mannose-6-phosphate isomerase, putative 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
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
Theileria parva mannose-6-phosphate isomerase, putative Get druggable targets OG5_127555 All targets in OG5_127555
Leishmania infantum phosphomannomutase, putative Get druggable targets OG5_127648 All targets in OG5_127648
Leishmania donovani phosphomannomutase, putative 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 phosphomannomutase, putative 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
Leishmania braziliensis phosphomannose isomerase 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
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
Brugia malayi mannose-6-phosphate isomerase, class I family protein Get druggable targets OG5_127555 All targets in OG5_127555
Trypanosoma cruzi phosphomannose isomerase, putative 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
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
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
Plasmodium vivax mannose-6-phosphate isomerase, putative Get druggable targets OG5_127555 All targets in OG5_127555
Leishmania mexicana phosphomannose isomerase, putative Get druggable targets OG5_127555 All targets in OG5_127555
Mycobacterium leprae probable mannose-6-phosphate isomerase ManA (PHOSPHOMANNOSE ISOMERASE) (PHOSPHOMANNOISOMERASE) (PMI) (PHOSPHOHEXOISOMERASE) (PHO 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
Brugia malayi mannose-6-phosphate isomerase, class I family protein 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
Entamoeba histolytica phosphomannose isomerase, putative Get druggable targets OG5_127555 All targets in OG5_127555
Leishmania infantum phosphomannose isomerase Get druggable targets OG5_127555 All targets in OG5_127555
Leishmania major phosphomannomutase, putative 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
Toxoplasma gondii phosphomannomutase 0.0052 0.3802 0.3802
Trichomonas vaginalis CAMK family protein kinase 0.0057 0.427 0.0755
Trypanosoma cruzi phosphomannose isomerase, putative 0.0117 1 1
Brugia malayi PHD-finger family protein 0.0035 0.2251 0.2251
Loa Loa (eye worm) hypothetical protein 0.0061 0.464 0.4537
Schistosoma mansoni cpg binding protein 0.0037 0.2389 0.2389
Loa Loa (eye worm) PHD-finger family protein 0.0035 0.2251 0.2103
Plasmodium vivax phosphomannomutase, putative 0.0052 0.3802 0.3675
Loa Loa (eye worm) mannose-6-phosphate isomerase 0.0117 1 1
Echinococcus granulosus mannose 6 phosphate isomerase 0.0117 1 1
Echinococcus multilocularis mannose 6 phosphate isomerase 0.0117 1 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0115 0.9741 0.9582
Echinococcus granulosus cpg binding protein 0.0037 0.2389 0.2254
Toxoplasma gondii phosphomannose isomerase type I protein 0.0117 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0115 0.9741 0.9741
Entamoeba histolytica serine/threonine protein kinase, putative 0.0115 0.9741 0.9582
Echinococcus multilocularis phosphomannomutase 0.0052 0.3802 0.3692
Onchocerca volvulus Serine\/threonine kinase homolog 0.0115 0.9741 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0115 0.9741 0.9582
Plasmodium falciparum phd finger protein, putative 0.0035 0.2251 0.2092
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.2201 0.2052
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0116 0.9858 0.9856
Schistosoma mansoni mannose-6-phosphate isomerase 0.0117 1 1
Echinococcus granulosus lysine specific demethylase 5A 0.0045 0.3142 0.3021
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.2251 0.2251
Mycobacterium leprae probable mannose-6-phosphate isomerase ManA (PHOSPHOMANNOSE ISOMERASE) (PHOSPHOMANNOISOMERASE) (PMI) (PHOSPHOHEXOISOMERASE) (PHO 0.0064 0.4921 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0115 0.9741 0.9582
Leishmania major hypothetical protein, conserved 0.0066 0.5117 0.2122
Schistosoma mansoni cpg binding protein 0.0035 0.2201 0.2201
Schistosoma mansoni phosphomannomutase 0.0052 0.3802 0.3802
Echinococcus granulosus peregrin 0.0035 0.2251 0.2113
Trichomonas vaginalis CAMK family protein kinase 0.0057 0.427 0.0755
Onchocerca volvulus Putative phosphomannomutase 0.0052 0.3802 0.2124
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0115 0.9741 0.9736
Onchocerca volvulus Alhambra homolog 0.0035 0.2251 0.0066
Trypanosoma brucei polo-like protein kinase 0.0115 0.9741 0.9741
Loa Loa (eye worm) mannose-6-phosphate isomerase 0.0117 1 1
Trypanosoma cruzi Putative Phosphatase/Protein of unknown function DUF89, putative 0.0066 0.5117 0.2122
Trichomonas vaginalis CAMK family protein kinase 0.0115 0.9741 0.9582
Brugia malayi jmjC domain containing protein 0.0116 0.9858 0.9858
Trichomonas vaginalis CAMK family protein kinase 0.0115 0.9741 0.9582
Trichomonas vaginalis mannose-6-phosphate isomerase, putative 0.0117 1 1
Plasmodium vivax mannose-6-phosphate isomerase, putative 0.0117 1 1
Brugia malayi mannose-6-phosphate isomerase, class I family protein 0.0117 1 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0045 0.3142 0.3142
Schistosoma mansoni cpg binding protein 0.0037 0.2389 0.2389
Brugia malayi jmjC domain containing protein 0.0045 0.3142 0.3142
Echinococcus granulosus phosphomannomutase 0.0052 0.3802 0.3692
Loa Loa (eye worm) jmjC domain-containing protein 0.0045 0.3142 0.3011
Brugia malayi F/Y-rich N-terminus family protein 0.0022 0.1006 0.1006
Trypanosoma brucei phosphomannomutase 0.0052 0.3802 0.3802
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0115 0.9741 0.9736
Entamoeba histolytica phosphomannose isomerase, putative 0.0117 1 1
Trypanosoma brucei phosphomannose isomerase 0.0117 1 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.5811 0.5731
Schistosoma mansoni hypothetical protein 0.0035 0.2251 0.2251
Brugia malayi serine/threonine-protein kinase plk-2 0.0115 0.9741 0.9741
Brugia malayi CXXC zinc finger family protein 0.0035 0.2201 0.2201
Trichomonas vaginalis CAMK family protein kinase 0.0115 0.9741 0.9582
Trypanosoma cruzi phosphomannose isomerase, putative 0.0117 1 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.5147 0.5147
Leishmania major phosphomannose isomerase 0.0117 1 1
Echinococcus granulosus jumonji domain containing protein 0.0049 0.356 0.3446
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0115 0.9741 0.9582
Trypanosoma cruzi Putative Phosphatase/Protein of unknown function DUF89, putative 0.0066 0.5117 0.2122
Brugia malayi PHD-finger family protein 0.0014 0.0188 0.0188
Loa Loa (eye worm) hypothetical protein 0.0035 0.2251 0.2103
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.2954 0.2829
Schistosoma mansoni jumonji/arid domain-containing protein 0.0045 0.3142 0.3142
Trypanosoma brucei Putative Phosphatase/Protein of unknown function DUF89, putative 0.0066 0.5117 0.5117
Echinococcus multilocularis PHD finger protein rhinoceros 0.0035 0.2251 0.2113
Plasmodium vivax hypothetical protein, conserved 0.0035 0.2251 0.2092
Echinococcus multilocularis cpg binding protein 0.0037 0.2389 0.2254
Plasmodium falciparum phosphomannomutase, putative 0.0052 0.3802 0.3675
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.356 0.3446
Schistosoma mansoni kinase 0.0058 0.4413 0.4413
Giardia lamblia Kinase, PLK 0.0115 0.9741 1
Mycobacterium ulcerans mannose-6-phosphate isomerase ManA 0.0117 1 0.5
Echinococcus multilocularis peregrin 0.0035 0.2251 0.2113
Brugia malayi Bromodomain containing protein 0.0035 0.2251 0.2251
Brugia malayi phosphomannomutase 2 0.0052 0.3802 0.3802
Trichomonas vaginalis CAMK family protein kinase 0.0115 0.9741 0.9582
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0035 0.2251 0.2251
Schistosoma mansoni jumonji domain containing protein 0.0092 0.7608 0.7608
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0115 0.9741 0.9736
Loa Loa (eye worm) phosphomannomutase 2 0.0052 0.3802 0.3683
Trichomonas vaginalis CAMK family protein kinase 0.0115 0.9741 0.9582
Entamoeba histolytica mannose-6-phosphate isomerase, putative 0.0054 0.3986 0.0297
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0116 0.9858 0.9856
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.2251 0.2251
Plasmodium falciparum mannose-6-phosphate isomerase, putative 0.0117 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0115 0.9741 0.9582
Schistosoma mansoni mixed-lineage leukemia protein mll 0.002 0.0818 0.0818
Echinococcus granulosus PHD finger protein rhinoceros 0.0035 0.2251 0.2113
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.5894 0.5894
Mycobacterium tuberculosis Probable mannose-6-phosphate isomerase ManA (phosphomannose isomerase) (phosphomannoisomerase) (PMI) (phosphohexoisomerase) (pho 0.0064 0.4921 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.1 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) = 0.709 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) = 2.46 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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