Detailed information for compound 1559673

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 432.48 | Formula: C25H20N8
  • H donors: 1 H acceptors: 5 LogP: 4.62 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cccc(c1)n1ccc(n1)c1ccnc(c1)Nc1ccc(cc1)n1nc(nc1C)C
  • InChi: 1S/C25H20N8/c1-17-28-18(2)33(30-17)22-8-6-21(7-9-22)29-25-15-20(10-12-27-25)24-11-13-32(31-24)23-5-3-4-19(14-23)16-26/h3-15H,1-2H3,(H,27,29)
  • InChiKey: JDLPDCWBWOWIGX-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 mitogen-activated protein kinase 10 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR000164,Histone H3;IPR009072,Histone-fold,domain-containing 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
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 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
Echinococcus multilocularis c Jun NH2 terminal 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
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) beta-lactamase 0.0038 0.0104 0.0104
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0104 1
Mycobacterium ulcerans esterase/lipase LipP 0.0038 0.0104 0.1073
Loa Loa (eye worm) hypothetical protein 0.0038 0.0104 0.0104
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0038 0.0104 0.0104
Mycobacterium ulcerans hypothetical protein 0.0038 0.0104 0.1073
Loa Loa (eye worm) hypothetical protein 0.0038 0.0104 0.0104
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0066 0.1247 0.1247
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0708 0.0708
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0052 0.0658 0.0658
Brugia malayi beta-lactamase family protein 0.0038 0.0104 0.0104
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0 0.5
Onchocerca volvulus 0.0038 0.0104 0.5
Echinococcus multilocularis beta LACTamase domain containing family member 0.0038 0.0104 0.0104
Trichomonas vaginalis esterase, putative 0.0038 0.0104 0.0831
Onchocerca volvulus 0.0038 0.0104 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.0104 0.0104
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0059 0.0965 0.0965
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0059 0.0965 0.0965
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0038 0.0104 0.1073
Echinococcus granulosus beta LACTamase domain containing family member 0.0038 0.0104 0.0104
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0019 0.0019
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0059 0.0965 0.0965
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0104 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0244 0.8571 1
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0066 0.1247 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0038 0.0104 0.0104
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0059 0.0965 0.1018
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0104 0.0831
Brugia malayi beta-lactamase family protein 0.0038 0.0104 0.0104
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.0278 1 1
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0059 0.0965 0.0965
Mycobacterium ulcerans beta-lactamase 0.0038 0.0104 0.1073
Toxoplasma gondii ABC1 family protein 0.0038 0.0104 0.0398
Schistosoma mansoni hypothetical protein 0.0036 0.0019 0.0019
Loa Loa (eye worm) hypothetical protein 0.0053 0.0708 0.0708
Trypanosoma brucei hypothetical protein, conserved 0.0038 0.0104 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0099 0.2603 0.2603
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0099 0.2603 0.2603
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0104 0.0831
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0059 0.0965 1
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0099 0.2603 0.2603
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0708 0.0708
Schistosoma mansoni serine/threonine protein kinase 0.0278 1 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0066 0.1247 0.1247
Mycobacterium leprae conserved hypothetical protein 0.0038 0.0104 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0104 0.0831
Loa Loa (eye worm) hypothetical protein 0.0036 0.0019 0.0019
Leishmania major hypothetical protein, conserved 0.0038 0.0104 0.1073
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0099 0.2603 0.2603
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0104 0.0104
Loa Loa (eye worm) hypothetical protein 0.0038 0.0104 0.0104
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0059 0.0965 1
Mycobacterium ulcerans lipase LipD 0.0038 0.0104 0.1073
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0104 0.0831
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0708 0.0708
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0104 0.0104
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0099 0.2603 0.2603
Loa Loa (eye worm) hypothetical protein 0.0038 0.0104 0.0104
Plasmodium vivax hypothetical protein, conserved 0.0038 0.0104 0.5
Mycobacterium leprae Probable lipase LipE 0.0038 0.0104 0.5
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0 0.5
Toxoplasma gondii melibiase subfamily protein 0.0099 0.2603 1
Onchocerca volvulus 0.0038 0.0104 0.5
Brugia malayi beta-lactamase 0.0038 0.0104 0.0104
Echinococcus multilocularis c Jun NH2 terminal kinase 0.0278 1 1
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0099 0.2603 0.2603
Echinococcus granulosus c-Jun N-terminal kinases 0.0278 1 1
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0059 0.0965 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0104 0.0831
Brugia malayi Melibiase family protein 0.0066 0.1247 0.1247
Loa Loa (eye worm) hypothetical protein 0.0038 0.0104 0.0104
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0099 0.2603 0.2603
Loa Loa (eye worm) hypothetical protein 0.0066 0.1247 0.1247

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.24 uM Inhibition of JNK3 assessed as formation of phospho-Thr71-ATF-2 from biotinylated-ATF2 by HTRF assay ChEMBL. 21185177

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.

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