Detailed information for compound 1587069

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 276.4 | Formula: C14H20N4S
  • H donors: 2 H acceptors: 2 LogP: 4.31 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNc1nc(NCC2CCCCC2)c2c(n1)ccs2
  • InChi: 1S/C14H20N4S/c1-15-14-17-11-7-8-19-12(11)13(18-14)16-9-10-5-3-2-4-6-10/h7-8,10H,2-6,9H2,1H3,(H2,15,16,17,18)
  • InChiKey: HUPJRPNZHVPLHI-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 ataxin 2 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0634 0.5
Onchocerca volvulus 0.0161 0.8274 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0634 0.0065
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0029 0.0572 0.5
Echinococcus granulosus semaphorin 1A 0.0067 0.2785 0.2348
Loa Loa (eye worm) hypothetical protein 0.006 0.2381 0.1919
Echinococcus granulosus plexin a4 0.019 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0634 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.0572 0.5
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0029 0.0572 0.5
Brugia malayi hypothetical protein 0.003 0.0634 0.0634
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0634 0.5
Loa Loa (eye worm) hypothetical protein 0.0067 0.2785 0.2348
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2381 0.2381
Brugia malayi Sema domain containing protein 0.0067 0.2785 0.2785
Brugia malayi hypothetical protein 0.0067 0.2785 0.2785
Loa Loa (eye worm) hypothetical protein 0.0067 0.2785 0.2348
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0634 0.5
Loa Loa (eye worm) sema domain-containing protein 0.0067 0.2785 0.2348
Echinococcus granulosus semaphorin 5B 0.0067 0.2785 0.2348
Echinococcus multilocularis semaphorin 5B 0.0067 0.2785 0.2348
Loa Loa (eye worm) hypothetical protein 0.0093 0.4335 0.3991
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0029 0.0572 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.0572 0.5
Schistosoma mansoni hypothetical protein 0.0093 0.4335 0.4885
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2381 0.2381
Loa Loa (eye worm) hypothetical protein 0.0067 0.2785 0.2348
Brugia malayi DNA-binding protein LAG-1 0.0029 0.0572 0.0572
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.7312 0.7149
Brugia malayi Sema domain containing protein 0.0067 0.2785 0.2785
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0634 0.5
Leishmania major hypothetical protein, conserved 0.003 0.0634 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2381 0.1919
Loa Loa (eye worm) hypothetical protein 0.0041 0.1263 0.0732
Loa Loa (eye worm) hypothetical protein 0.0067 0.2785 0.2348
Entamoeba histolytica protein kinase domain containing protein 0.0037 0.1033 1
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.0572 0.5
Entamoeba histolytica tyrosin kinase, putative 0.0037 0.1033 1
Brugia malayi MH2 domain containing protein 0.0144 0.7312 0.7312
Brugia malayi hypothetical protein 0.0067 0.2785 0.2785
Brugia malayi IPT/TIG domain containing protein 0.0029 0.0572 0.0572
Schistosoma mansoni plexin 0.0093 0.4335 0.4885
Schistosoma mansoni semaphorin 5-related 0.0067 0.2785 0.2874
Loa Loa (eye worm) hypothetical protein 0.0161 0.8274 0.8169
Loa Loa (eye worm) hypothetical protein 0.0067 0.2785 0.2348
Brugia malayi Plexin repeat family protein 0.0161 0.8274 0.8274
Schistosoma mansoni hypothetical protein 0.0067 0.2785 0.2874
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.0572 0.5
Brugia malayi Probable exocyst complex component Sec5 0.0029 0.0572 0.0572
Echinococcus multilocularis hypothetical protein 0.0067 0.2785 0.2348
Loa Loa (eye worm) hypothetical protein 0.0067 0.2785 0.2348
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0029 0.0572 0.5
Schistosoma mansoni hypothetical protein 0.0041 0.1263 0.0897
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.0572 0.5
Loa Loa (eye worm) plexin A 0.019 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.0572 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0634 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1263 0.1263
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0029 0.0572 0.5
Schistosoma mansoni plexin 0.0161 0.8274 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.7312 0.7149
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.0572 0.5
Echinococcus multilocularis plexin a4 0.019 1 1
Loa Loa (eye worm) sema domain-containing protein 0.0067 0.2785 0.2348
Schistosoma mansoni hypothetical protein 0.0067 0.2785 0.2874
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0634 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 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) 11.2202 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 for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) 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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