Detailed information for compound 1770245

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 359.446 | Formula: C17H21N5O2S
  • H donors: 2 H acceptors: 4 LogP: 2.87 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CS(=O)(=O)N[C@@H]1CC[C@H](CC1)Nc1nc2ccccc2n2c1ncc2
  • InChi: 1S/C17H21N5O2S/c1-25(23,24)21-13-8-6-12(7-9-13)19-16-17-18-10-11-22(17)15-5-3-2-4-14(15)20-16/h2-5,10-13,21H,6-9H2,1H3,(H,19,20)/t12-,13-
  • InChiKey: MZGBGAAQGBWIMC-JOCQHMNTSA-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 mitogen-activated protein kinase 8 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase Get druggable targets OG5_129677 All targets in OG5_129677
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129677 All targets in OG5_129677
Brugia malayi Stress-activated protein kinase jnk-1 Get druggable targets OG5_129677 All targets in OG5_129677
Echinococcus granulosus c-Jun N-terminal kinases Get druggable targets OG5_129677 All targets in OG5_129677
Schistosoma japonicum ko:K04440 c-Jun N-terminal kinase, putative Get druggable targets OG5_129677 All targets in OG5_129677
Schistosoma japonicum IPR000164,Histone H3;IPR009072,Histone-fold,domain-containing Get druggable targets OG5_129677 All targets in OG5_129677
Echinococcus multilocularis c Jun NH2 terminal kinase Get druggable targets OG5_129677 All targets in OG5_129677
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
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0404 0.9419 0.9419
Onchocerca volvulus 0.003 0 0.5
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0404 0.9419 0.9836
Onchocerca volvulus 0.003 0 0.5
Onchocerca volvulus 0.003 0 0.5
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.041 0.9576 1
Onchocerca volvulus 0.003 0 0.5
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0168 0.3476 1
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0404 0.9419 0.9836
Onchocerca volvulus 0.003 0 0.5
Loa Loa (eye worm) protein-tyrosine phosphatase 0.041 0.9576 0.9576
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0404 0.9419 0.9836
Onchocerca volvulus 0.003 0 0.5
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.0427 1 0.5
Entamoeba histolytica protein tyrosine phosphatase, putative 0.003 0 0.5
Onchocerca volvulus 0.003 0 0.5
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0404 0.9419 0.9419
Onchocerca volvulus 0.003 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0278 0.6254 0.6531
Onchocerca volvulus 0.003 0 0.5
Onchocerca volvulus 0.003 0 0.5
Onchocerca volvulus 0.003 0 0.5
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.041 0.9576 1
Onchocerca volvulus 0.003 0 0.5
Echinococcus granulosus c-Jun N-terminal kinases 0.0278 0.6254 0.6531
Entamoeba histolytica protein tyrosine phosphatase, putative 0.003 0 0.5
Echinococcus multilocularis c Jun NH2 terminal kinase 0.0278 0.6254 0.6531
Brugia malayi Protein-tyrosine phosphatase containing protein 0.041 0.9576 0.9576
Onchocerca volvulus 0.003 0 0.5
Onchocerca volvulus 0.003 0 0.5
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) 0.0404 0.9419 0.9836
Leishmania major malonyl-coa decarboxylase-like protein 0.0168 0.3476 1
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0168 0.3476 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0404 0.9419 0.9836
Onchocerca volvulus 0.003 0 0.5
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0168 0.3476 1
Loa Loa (eye worm) hypothetical protein 0.0427 1 1
Trichomonas vaginalis pten, drome, putative 0.003 0 0.5
Onchocerca volvulus 0.003 0 0.5
Onchocerca volvulus 0.003 0 0.5
Onchocerca volvulus 0.003 0 0.5
Giardia lamblia Protein tyrosine phosphatase 0.003 0 0.5
Onchocerca volvulus 0.003 0 0.5
Brugia malayi Stress-activated protein kinase jnk-1 0.0278 0.6254 0.6254
Entamoeba histolytica Pten 3-phosphoinositide phosphatase, putative 0.003 0 0.5
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.041 0.9576 1
Onchocerca volvulus 0.003 0 0.5
Onchocerca volvulus 0.003 0 0.5
Onchocerca volvulus 0.003 0 0.5
Onchocerca volvulus 0.003 0 0.5
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.0278 0.6254 0.6254
Onchocerca volvulus 4.1 G protein, putative homolog 0.003 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.4 uM Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis ChEMBL. 23916259

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.