Detailed information for compound 652352

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 388.421 | Formula: C16H12N4O4S2
  • H donors: 2 H acceptors: 5 LogP: 3.67 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CSc1nc2c(s1)cccc2)N/N=C/c1cc(ccc1O)[N+](=O)[O-]
  • InChi: 1S/C16H12N4O4S2/c21-13-6-5-11(20(23)24)7-10(13)8-17-19-15(22)9-25-16-18-12-3-1-2-4-14(12)26-16/h1-8,21H,9H2,(H,19,22)/b17-8+
  • InChiKey: YWIGBFIQRUMQMD-CAOOACKPSA-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
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens tyrosyl-DNA phosphodiesterase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania braziliensis tyrosyl-DNA phosphodiesterase, putative;with=GeneDB:LinJ33_V3.3210 Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative Get druggable targets OG5_129037 All targets in OG5_129037
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania major tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Cryptosporidium parvum tyrosyl-DNA phodphodiesterase 1 (tdp1) Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania mexicana tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma congolense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus granulosus transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma brucei gambiense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Leishmania infantum tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania donovani tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma japonicum ko:K01113 phosphodiesterase/alkaline phosphatase D [EC3.1.4.1], putative Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_129037 All targets in OG5_129037
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0039 0.0037 0.0118
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0303 0.1122
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0064 0.0237
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0373 1
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.0373 0.0373
Mycobacterium leprae Probable lipase LipE 0.0039 0.0037 0.5
Mycobacterium leprae conserved hypothetical protein 0.0039 0.0037 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0039 0.0037 0.0137
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0249 0.2672 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.0548 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0066 0.0373 0.1274
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.008 0.0548 0.2028
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0303 0.1122
Brugia malayi beta-lactamase family protein 0.0039 0.0037 0.0137
Brugia malayi beta-lactamase 0.0039 0.0037 0.0137
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0373 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0037 0.0037
Echinococcus granulosus beta LACTamase domain containing family member 0.0039 0.0037 0.0037
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.0373 0.0373
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.008 0.0548 0.0548
Loa Loa (eye worm) hypothetical protein 0.0039 0.0037 0.0137
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.0548 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.008 0.0548 0.0548
Onchocerca volvulus 0.0039 0.0037 0.0118
Loa Loa (eye worm) hypothetical protein 0.0039 0.0037 0.0137
Loa Loa (eye worm) hypothetical protein 0.006 0.0303 0.1122
Loa Loa (eye worm) hypothetical protein 0.0039 0.0037 0.0137
Loa Loa (eye worm) hypothetical protein 0.0039 0.0037 0.0137
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0066 0.0373 0.0373
Wolbachia endosymbiont of Brugia malayi extracellular metallopeptidase 0.0607 0.7161 0.5
Loa Loa (eye worm) beta-lactamase 0.0039 0.0037 0.0137
Schistosoma mansoni polycystin 1-related 0.0053 0.0217 0.0217
Loa Loa (eye worm) hypothetical protein 0.0039 0.0037 0.0137
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0037 0.0037
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.008 0.0548 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.008 0.0548 0.0548
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0373 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0039 0.0037 0.0037
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.27 1
Schistosoma mansoni hypothetical protein 0.0041 0.0064 0.0064
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0066 0.0373 0.0373
Plasmodium vivax hypothetical protein, conserved 0.0039 0.0037 1
Echinococcus multilocularis transcription factor Dp 1 0.0046 0.0127 0.0127
Brugia malayi beta-lactamase family protein 0.0039 0.0037 0.0137
Toxoplasma gondii aldehyde dehydrogenase 0.0066 0.0373 1
Onchocerca volvulus 0.0286 0.3136 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.0548 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0064 0.0237
Trichomonas vaginalis set domain proteins, putative 0.0286 0.3136 1
Onchocerca volvulus 0.0039 0.0037 0.0118
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0039 0.0037 0.0137
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0066 0.0373 0.6573
Brugia malayi Pre-SET motif family protein 0.0251 0.27 1
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0037 0.0137
Echinococcus granulosus transcription factor Dp 1 0.0046 0.0127 0.0127
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.008 0.0548 0.5
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.008 0.0548 0.2028
Toxoplasma gondii ABC1 family protein 0.0039 0.0037 0.0991
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0303 0.1122

Activities

Activity type Activity value Assay description Source Reference
AbsAC1000_uM (functional) = 5.519 uM PUBCHEM_BIOASSAY: In vivo-based yeast HTS to detect compounds rescuing yeast growth/survival of Plasmodium Falciparum HSP40-mediated toxicity Measured in Whole Organism System Using Plate Reader - 2120-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504552] ChEMBL. No reference
AbsAC40_uM (functional) 3.97 uM PubChem BioAssay. In vivo-based yeast HTS counterscreen to detect compounds rescuing yeast growth/survival of Saccharomyces cerevisiae SKN7-mediated toxicity Measured in Whole Organism System Using Plate Reader - 2120-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) > 94.089 uM PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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 (binding) = 19.9526 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 25.929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] 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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