Detailed information for compound 1322716

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 358.372 | Formula: C16H14N4O4S
  • H donors: 4 H acceptors: 5 LogP: 1.25 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1n[nH]c(c1)c1ccccc1O)Nc1ccc(cc1)S(=O)(=O)N
  • InChi: 1S/C16H14N4O4S/c17-25(23,24)11-7-5-10(6-8-11)18-16(22)14-9-13(19-20-14)12-3-1-2-4-15(12)21/h1-9,21H,(H,18,22)(H,19,20)(H2,17,23,24)
  • InChiKey: QJFZQCPHRNNUFW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0021 0.0192
Plasmodium vivax N-acetylglucosamine-1-phosphate transferase, putative 0.0194 0.1083 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0037 0.0044
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 0.1758 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0021 0.0192
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0021 0.0192
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0194 0.1083 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0021 0.0192
Toxoplasma gondii glycosyl transferase, group 4 family protein 0.0194 0.1083 1
Schistosoma mansoni cpg binding protein 0.0037 0.0185 0.0648
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 0.1758 1 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0021 0.0192
Brugia malayi CXXC zinc finger family protein 0.0035 0.0174 0.1312
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0021 0.0192
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0194 0.1083 0.5
Plasmodium falciparum UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0194 0.1083 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0021 0.0192
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0194 0.1083 0.3869
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0021 0.0192
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0021 0.0192
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0025 0.0074
Mycobacterium leprae Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.1758 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0194 0.1083 1
Echinococcus multilocularis cpg binding protein 0.0037 0.0185 0.0578
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0021 0.0192
Brugia malayi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0194 0.1083 1
Giardia lamblia UDP-N-acetylglucosamine-dolichyl-phosphateN-acetylglucosaminephosphotransferase 0.0194 0.1083 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0021 0.0192
Trypanosoma brucei UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0194 0.1083 0.5
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.1758 1 0.5
Schistosoma mansoni hypothetical protein 0.0494 0.2792 1
Echinococcus granulosus dnaJ subfamily B 0.0494 0.2792 1
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 0.1758 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0021 0.0192
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0037 0.0044
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0021 0.0192
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0174 0.1306
Leishmania major UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0194 0.1083 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.0395 0.1403
Entamoeba histolytica UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0194 0.1083 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0021 0.0192
Schistosoma mansoni cpg binding protein 0.0035 0.0174 0.0608
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0021 0.0192
Onchocerca volvulus 0.0194 0.1083 1
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.2792 1
Echinococcus multilocularis UDP N acetylglucosamine dolichyl phosphate 0.0194 0.1083 0.3823
Trichomonas vaginalis glucosaminephosphotransferase, putative 0.0194 0.1083 1
Trichomonas vaginalis helicase, putative 0.0008 0.0021 0.0192
Echinococcus granulosus UDP N acetylglucosamine dolichyl phosphate 0.0194 0.1083 0.3823
Echinococcus granulosus cpg binding protein 0.0037 0.0185 0.0578
Schistosoma mansoni cpg binding protein 0.0037 0.0185 0.0648
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0021 0.0192
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0194 0.1083 0.3869
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0021 0.0192

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.4654 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) 1.4716 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 (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 70.7946 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) 75.6863 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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.

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