Detailed information for compound 1876355

Basic information

Technical information
  • TDR Targets ID: 1876355
  • Name: tert-butyl N-[3-oxo-3-((2E)-2-(quinoxalin-5-y lmethylidene)hydrazinyl)propyl]carbamate
  • MW: 343.38 | Formula: C17H21N5O3
  • H donors: 2 H acceptors: 4 LogP: 1.1 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N/N=C/c1cccc2c1nccn2)CCNC(=O)OC(C)(C)C
  • InChi: 1S/C17H21N5O3/c1-17(2,3)25-16(24)20-8-7-14(23)22-21-11-12-5-4-6-13-15(12)19-10-9-18-13/h4-6,9-11H,7-8H2,1-3H3,(H,20,24)(H,22,23)/b21-11+
  • InChiKey: HBTCLXRQQIHFQB-SRZZPIQSSA-N  


Substructure search Similarity search

Network

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Synonyms

  • tert-butyl N-[3-oxo-3-(2-(quinoxalin-5-ylmethylidene)hydrazinyl)propyl]carbamate
  • tert-butyl N-[3-oxo-3-((N'E)-N'-(quinoxalin-5-ylmethylene)hydrazino)propyl]carbamate
  • tert-butyl N-[3-oxo-3-(N'-(quinoxalin-5-ylmethylene)hydrazino)propyl]carbamate
  • N-[3-oxo-3-((N'E)-N'-(5-quinoxalinylmethylene)hydrazino)propyl]carbamic acid tert-butyl ester
  • N-[3-oxo-3-(N'-(5-quinoxalinylmethylene)hydrazino)propyl]carbamic acid tert-butyl ester
  • N-[3-keto-3-(N'-(quinoxalin-5-ylmethylene)hydrazino)propyl]carbamic acid tert-butyl ester
  • N-[3-keto-3-((N'E)-N'-(quinoxalin-5-ylmethylene)hydrazino)propyl]carbamic acid tert-butyl ester
  • {2-[1-Quinoxalin-5-yl-meth-(E)-ylidene-hydrazinocarbonyl]-ethyl}-carbamic acid tert-butyl ester
  • STOCK4S-25094
  • MLS000559888
  • SMR000438361

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tyrosyl-DNA phosphodiesterase 1 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei gambiense 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
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 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
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
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 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
Leishmania mexicana tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Brugia malayi Pre-SET motif family protein 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
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 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
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 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
Cryptosporidium parvum tyrosyl-DNA phodphodiesterase 1 (tdp1) Get druggable targets OG5_129037 All targets in OG5_129037
Cryptosporidium hominis hypothetical protein 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
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Leishmania major tyrosyl-DNA phosphodiesterase 1 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
Leishmania infantum tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
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
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.1785 0.5
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.014 0.416 0.8221
Echinococcus granulosus transcription factor Dp 1 0.0046 0.0453 0.1089
Schistosoma mansoni thyroid hormone receptor 0.0162 0.5049 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.008 0.1785 0.1818
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.1785 0.5
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0053 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0162 0.5049 1
Trichomonas vaginalis set domain proteins, putative 0.0286 0.9969 0.5
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.008 0.1785 0.3466
Schistosoma mansoni thyroid hormone receptor 0.0162 0.5049 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8592 0.8962
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.008 0.1785 0.1741
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.008 0.1785 0.5
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.014 0.416 1
Schistosoma mansoni hypothetical protein 0.014 0.416 0.8221
Echinococcus multilocularis transcription factor Dp 1 0.0046 0.0453 0.0801
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0053 0.0126
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0276 0.9581 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.008 0.1785 0.3466
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.008 0.1785 0.5
Loa Loa (eye worm) hypothetical protein 0.0275 0.953 0.9947
Brugia malayi Nuclear hormone receptor-like 1 0.0276 0.9581 0.9578
Brugia malayi Nuclear hormone receptor-like 1 0.0276 0.9581 0.9578
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.008 0.1785 0.429
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.1785 0.5
Onchocerca volvulus 0.0286 0.9969 1
Plasmodium vivax SET domain protein, putative 0.0036 0.0053 0.5
Brugia malayi Pre-SET motif family protein 0.0251 0.8592 0.8584

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 1 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 13.1154 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) 17.7828 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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