Detailed information for compound 1769156

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 277.342 | Formula: C13H15N3O2S
  • H donors: 2 H acceptors: 1 LogP: -0.21 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1[nH]c(CNCc2cccs2)nc2c1COCC2
  • InChi: 1S/C13H15N3O2S/c17-13-10-8-18-4-3-11(10)15-12(16-13)7-14-6-9-2-1-5-19-9/h1-2,5,14H,3-4,6-8H2,(H,15,16,17)
  • InChiKey: OCWZKGMPXYUVNX-UHFFFAOYSA-N  

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 tankyrase, TRF1-interacting ankyrin-related ADP-ribose polymerase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tankyrase Get druggable targets OG5_131205 All targets in OG5_131205
Theileria parva hypothetical protein Get druggable targets OG5_131205 All targets in OG5_131205
Schistosoma japonicum Tankyrase-1, putative Get druggable targets OG5_131205 All targets in OG5_131205
Brugia malayi Tnks protein Get druggable targets OG5_131205 All targets in OG5_131205
Schistosoma japonicum ko:K00774 NAD ADP-ribosyltransferase [EC2.4.2.30], putative Get druggable targets OG5_131205 All targets in OG5_131205
Echinococcus multilocularis tankyrase Get druggable targets OG5_131205 All targets in OG5_131205
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131205 All targets in OG5_131205
Loa Loa (eye worm) tnks protein Get druggable targets OG5_131205 All targets in OG5_131205
Echinococcus granulosus tankyrase Get druggable targets OG5_131205 All targets in OG5_131205
Onchocerca volvulus Tankyrase homolog Get druggable targets OG5_131205 All targets in OG5_131205

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
Echinococcus granulosus poly adp ribose polymerase 2 0.0013 0.0024 0.0024
Entamoeba histolytica hypothetical protein 0.0013 0.0024 0.5
Loa Loa (eye worm) hypothetical protein 0.4899 1 1
Schistosoma mansoni sarm1 0.0087 0.0174 0.0174
Brugia malayi coiled-coil like protein 1 0.0087 0.0174 0.0174
Schistosoma mansoni hypothetical protein 0.0087 0.0174 0.0174
Trichomonas vaginalis c2h2 zinc finger protein, putative 0.0087 0.0174 1
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0024 0.1353
Echinococcus granulosus stromal interaction molecule 1 0.0998 0.2035 0.2035
Echinococcus granulosus calcium release activated calcium channel 0.4899 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0024 0.1353
Schistosoma mansoni hypothetical protein 0.0545 0.1109 0.1109
Schistosoma mansoni tankyrase 0.0169 0.0342 0.0342
Loa Loa (eye worm) hypothetical protein 0.0068 0.0136 0.0136
Brugia malayi Neurabin protein 1 0.0087 0.0174 0.0174
Plasmodium falciparum tyrosine kinase-like protein 0.0087 0.0174 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0024 0.1353
Entamoeba histolytica zinc finger protein, putative 0.0013 0.0024 0.5
Schistosoma mansoni Protein orai-1 0.4899 1 1
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0013 0.0024 0.0024
Loa Loa (eye worm) tnks protein 0.0082 0.0165 0.0165
Echinococcus multilocularis poly (adp ribose) polymerase 2 0.0013 0.0024 0.0023
Giardia lamblia Kinase, NEK 0.0001 0 0.5
Echinococcus granulosus tankyrase 0.0169 0.0342 0.0342
Plasmodium vivax tyrosine kinase-like protein, putative 0.0087 0.0174 0.5
Trichomonas vaginalis ankyrin 2,3/unc44, putative 0.0001 0.0000026983 0.0002
Loa Loa (eye worm) hypothetical protein 0.0998 0.2035 0.2035
Giardia lamblia Kinase, NEK 0.0001 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0087 0.0174 1
Echinococcus granulosus liprin beta 1 0.0087 0.0174 0.0174
Brugia malayi Tnks protein 0.0168 0.0339 0.0339
Echinococcus multilocularis sterile alpha and tir motif containing protein 0.0087 0.0174 0.0174
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0024 0.1353
Brugia malayi hypothetical protein 0.0087 0.0174 0.0174
Echinococcus granulosus liprin alpha 2 0.0087 0.0174 0.0174
Echinococcus multilocularis liprin beta 1 0.0087 0.0174 0.0174
Onchocerca volvulus 0.0087 0.0174 1
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0024 0.1353
Echinococcus multilocularis poly (ADP ribose) polymerase 0.0013 0.0024 0.0023
Loa Loa (eye worm) poly(ADP-ribose) polymerase 0.0013 0.0024 0.0023
Echinococcus granulosus poly ADP ribose polymerase 1 0.0013 0.0024 0.0024
Brugia malayi WGR domain containing protein 0.0013 0.0024 0.0024
Loa Loa (eye worm) toll and interleukin 1 receptor domain-containing protein isoform f 0.0087 0.0174 0.0174
Brugia malayi sterile alpha and TIR motif containing protein 1 isoform a 0.0087 0.0174 0.0174
Echinococcus multilocularis stromal interaction molecule 1 0.0998 0.2035 0.2035
Toxoplasma gondii Tyrosine kinase-like (TKL) protein 0.0087 0.0174 1
Trichomonas vaginalis ankyrin, putative 0.0001 0.0000026983 0.0002
Echinococcus multilocularis calcium release activated calcium channel 0.4899 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0087 0.0174 1
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0024 0.1353
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0024 0.1353
Loa Loa (eye worm) hypothetical protein 0.0087 0.0174 0.0174
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0013 0.0024 0.5
Echinococcus granulosus Sterile alpha motif SAM 0.0087 0.0174 0.0174
Schistosoma mansoni Protein orai-1 0.4899 1 1
Echinococcus multilocularis SAM domain containing protein 0.0087 0.0174 0.0174
Trypanosoma brucei poly(adp-ribose) polymerase 0.0013 0.0024 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0024 0.1353
Echinococcus multilocularis tankyrase 0.0169 0.0342 0.0342
Loa Loa (eye worm) hypothetical protein 0.0087 0.0174 0.0174
Entamoeba histolytica hypothetical protein 0.0013 0.0024 0.5
Plasmodium falciparum protein kinase, putative 0.0087 0.0174 0.5
Echinococcus granulosus sterile alpha and tir motif containing protein 0.0087 0.0174 0.0174
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.0013 0.0024 0.5
Schistosoma mansoni lar interacting protein (lip)-related protein 0.0087 0.0174 0.0174
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0013 0.0024 0.0024
Loa Loa (eye worm) hypothetical protein 0.0087 0.0174 0.0174
Brugia malayi WGR domain containing protein 0.0013 0.0024 0.0024
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0013 0.0024 0.5
Schistosoma mansoni hypothetical protein 0.0453 0.0923 0.0923
Trichomonas vaginalis conserved hypothetical protein 0.0087 0.0174 1
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0024 0.1353
Schistosoma mansoni hypothetical protein 0.0087 0.0174 0.0174
Loa Loa (eye worm) hypothetical protein 0.0013 0.0024 0.0023
Echinococcus granulosus SAM domain containing protein 0.0087 0.0174 0.0174
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0001 0.0000026983 0.0002
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.0013 0.0024 0.0023
Brugia malayi hypothetical protein 0.0998 0.2035 0.2035
Trichomonas vaginalis conserved hypothetical protein 0.0087 0.0174 1
Brugia malayi Liprin-alpha 2 0.0087 0.0174 0.0174
Loa Loa (eye worm) hypothetical protein 0.0087 0.0174 0.0174
Echinococcus multilocularis liprin alpha 2 0.0087 0.0174 0.0174
Schistosoma mansoni hypothetical protein 0.0087 0.0174 0.0174
Entamoeba histolytica hypothetical protein 0.0013 0.0024 0.5
Onchocerca volvulus 0.0087 0.0174 1
Schistosoma mansoni lip-related protein (liprin) alpha 0.0087 0.0174 0.0174
Entamoeba histolytica hypothetical protein 0.0013 0.0024 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.93 uM Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis ChEMBL. 23844574
IC50 (binding) > 50 uM Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin ChEMBL. 23844574

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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.