Detailed information for compound 334162

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 410.494 | Formula: C23H18N6S
  • H donors: 2 H acceptors: 3 LogP: 4.1 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C/C(=c/1\sc2c([nH]1)cccc2)/c1ccnc(n1)NCCn1ccc2c1cccc2
  • InChi: 1S/C23H18N6S/c24-15-17(22-27-19-6-2-4-8-21(19)30-22)18-9-11-25-23(28-18)26-12-14-29-13-10-16-5-1-3-7-20(16)29/h1-11,13,27H,12,14H2,(H,25,26,28)/b22-17+
  • InChiKey: XUOJFEIUHMVASM-OQKWZONESA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus c-Jun N-terminal kinase 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Stress-activated protein kinase jnk-1 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
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
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Cryptosporidium parvum calcium/calmodulin-dependent protein kinase with a kinase domain and 2 calmodulin-like EF hands c-Jun N-terminal kinase 3   464 aa 374 aa 27.0 %
Loa Loa (eye worm) CMGC/CDK/CDK8 protein kinase c-Jun N-terminal kinase 3   464 aa 377 aa 28.1 %
Candida albicans Serine/threonine protein kinase c-Jun N-terminal kinase 3   464 aa 378 aa 24.3 %
Brugia malayi Protein kinase domain containing protein c-Jun N-terminal kinase 3   464 aa 388 aa 25.8 %
Trypanosoma cruzi mitogen activated protein kinase 4, putative c-Jun N-terminal kinase 3   464 aa 404 aa 30.7 %
Cryptosporidium hominis serine/threonine protein kinase KKIALRE (EC 2.7.1.-) c-Jun N-terminal kinase 3   464 aa 381 aa 27.6 %
Trypanosoma brucei Mitogen-activated protein kinase 8, putative c-Jun N-terminal kinase 3   464 aa 382 aa 26.4 %
Schistosoma mansoni serine/threonine protein kinase c-Jun N-terminal kinase 3   464 aa 389 aa 34.4 %
Trypanosoma congolense serine/threonine-protein kinase, putative c-Jun N-terminal kinase 3   464 aa 389 aa 27.5 %
Trypanosoma cruzi calcium/calmodulin-dependent protein kinase, putative c-Jun N-terminal kinase 3   464 aa 405 aa 22.7 %
Candida albicans DNA polymerase alpha suppressing protein kinase. c-Jun N-terminal kinase 3   464 aa 378 aa 24.1 %
Neospora caninum CAM kinase, SNF1 family, putative c-Jun N-terminal kinase 3   464 aa 383 aa 25.3 %
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative c-Jun N-terminal kinase 3   464 aa 387 aa 24.0 %
Schistosoma mansoni serine/threonine protein kinase c-Jun N-terminal kinase 3   464 aa 397 aa 20.7 %
Candida albicans Serine/threonine protein kinase c-Jun N-terminal kinase 3   464 aa 378 aa 24.3 %
Cryptosporidium parvum mitogen-activated protein kinase 1, serine/threonine protein kinase, putative c-Jun N-terminal kinase 3   464 aa 372 aa 34.4 %
Leishmania donovani protein kinase, putative c-Jun N-terminal kinase 3   464 aa 390 aa 21.8 %
Candida albicans probable Ser Thr protein kinase, similar to RCK2 c-Jun N-terminal kinase 3   464 aa 399 aa 22.6 %
Schistosoma japonicum ko:K08293 mitogen-activated protein kinase [EC2.7.11.24], putative c-Jun N-terminal kinase 3   464 aa 376 aa 33.5 %
Onchocerca volvulus c-Jun N-terminal kinase 3   464 aa 392 aa 68.6 %
Trypanosoma cruzi calcium/calmodulin-dependent protein kinase, putative c-Jun N-terminal kinase 3   464 aa 398 aa 23.9 %
Cryptosporidium parvum mitogen-activated protein kinase 2, putative c-Jun N-terminal kinase 3   464 aa 384 aa 33.6 %
Cryptosporidium parvum protein kinase c-Jun N-terminal kinase 3   464 aa 380 aa 27.6 %
Loa Loa (eye worm) AGC/RSK/MSK protein kinase c-Jun N-terminal kinase 3   464 aa 386 aa 26.2 %
Trypanosoma cruzi CMGC/DYRK protein kinase, putative c-Jun N-terminal kinase 3   464 aa 401 aa 28.2 %
Leishmania braziliensis protein kinase, putative c-Jun N-terminal kinase 3   464 aa 394 aa 24.6 %
Candida albicans protein kinase c-Jun N-terminal kinase 3   464 aa 394 aa 23.1 %
Cryptosporidium hominis mitogen-activated protein kinase 1, serine/threonine protein kinase c-Jun N-terminal kinase 3   464 aa 372 aa 34.4 %
Leishmania infantum protein kinase, putative c-Jun N-terminal kinase 3   464 aa 390 aa 21.8 %
Schistosoma mansoni serine/threonine protein kinase c-Jun N-terminal kinase 3   464 aa 374 aa 26.5 %
Trichomonas vaginalis AGC family protein kinase c-Jun N-terminal kinase 3   464 aa 388 aa 25.8 %
Toxoplasma gondii protein kinase, other c-Jun N-terminal kinase 3   464 aa 430 aa 22.6 %
Trichomonas vaginalis AGC family protein kinase c-Jun N-terminal kinase 3   464 aa 374 aa 25.4 %
Candida albicans protein kinase c-Jun N-terminal kinase 3   464 aa 394 aa 23.1 %
Candida albicans MAP kinase implicated in PKC1-controlled signalling pathway c-Jun N-terminal kinase 3   464 aa 406 aa 37.4 %
Loa Loa (eye worm) CAMK/CAMKL/MELK protein kinase c-Jun N-terminal kinase 3   464 aa 420 aa 24.5 %
Toxoplasma gondii calcium-dependent protein kinase CDPK1 c-Jun N-terminal kinase 3   464 aa 375 aa 28.8 %
Echinococcus multilocularis homeodomain interacting protein kinase 3 c-Jun N-terminal kinase 3   464 aa 377 aa 25.5 %
Leishmania braziliensis protein kinase, putative c-Jun N-terminal kinase 3   464 aa 374 aa 23.3 %
Candida albicans probable Ser Thr protein kinase, similar to RCK2 c-Jun N-terminal kinase 3   464 aa 399 aa 22.6 %
Schistosoma mansoni protein kinase c-Jun N-terminal kinase 3   464 aa 444 aa 26.8 %
Leishmania major protein kinase, putative c-Jun N-terminal kinase 3   464 aa 386 aa 23.8 %
Trypanosoma cruzi CMGC/DYRK protein kinase, putative c-Jun N-terminal kinase 3   464 aa 401 aa 28.4 %
Echinococcus granulosus homeodomain interacting protein kinase 3 c-Jun N-terminal kinase 3   464 aa 380 aa 26.3 %
Babesia bovis mitogen activated protein kinase, putative c-Jun N-terminal kinase 3   464 aa 400 aa 31.2 %
Trichomonas vaginalis TKL family protein kinase c-Jun N-terminal kinase 3   464 aa 397 aa 23.7 %
Trypanosoma cruzi cdc2-related kinase 10, putative c-Jun N-terminal kinase 3   464 aa 402 aa 21.9 %
Theileria parva serine/threonine protein kinase, putative c-Jun N-terminal kinase 3   464 aa 387 aa 34.4 %
Echinococcus granulosus serine threonine protein kinase nrc c-Jun N-terminal kinase 3   464 aa 408 aa 19.9 %
Schistosoma mansoni serine/threonine protein kinase c-Jun N-terminal kinase 3   464 aa 377 aa 30.8 %
Leishmania braziliensis protein kinase, putative c-Jun N-terminal kinase 3   464 aa 415 aa 22.2 %
Cryptosporidium hominis calcium-dependent protein kinase c-Jun N-terminal kinase 3   464 aa 374 aa 27.0 %
Echinococcus granulosus 3-phosphoinositide-dependent protein kinase 1 c-Jun N-terminal kinase 3   464 aa 382 aa 21.2 %
Neospora caninum protein kinase, putative c-Jun N-terminal kinase 3   464 aa 374 aa 23.8 %
Echinococcus multilocularis 3 phosphoinositide dependent protein kinase 1 c-Jun N-terminal kinase 3   464 aa 382 aa 21.2 %
Trichomonas vaginalis AGC family protein kinase c-Jun N-terminal kinase 3   464 aa 382 aa 25.4 %
Cryptosporidium parvum serine/threonine protein kinase KKIALRE c-Jun N-terminal kinase 3   464 aa 381 aa 27.3 %
Leishmania mexicana protein kinase, putative c-Jun N-terminal kinase 3   464 aa 390 aa 21.3 %
Leishmania braziliensis protein kinase, putative c-Jun N-terminal kinase 3   464 aa 401 aa 22.9 %
Cryptosporidium hominis mitogen-activated protein kinase 2 c-Jun N-terminal kinase 3   464 aa 387 aa 33.3 %
Brugia malayi Protein kinase domain containing protein c-Jun N-terminal kinase 3   464 aa 386 aa 26.9 %
Giardia lamblia Kinase, NEK c-Jun N-terminal kinase 3   464 aa 375 aa 26.1 %
Onchocerca volvulus Stress-activated protein kinase jnk-1 homolog c-Jun N-terminal kinase 3   464 aa 393 aa 69.5 %
Leishmania major protein kinase, putative c-Jun N-terminal kinase 3   464 aa 385 aa 21.8 %
Onchocerca volvulus c-Jun N-terminal kinase 3   464 aa 388 aa 25.5 %
Trypanosoma brucei gambiense protein kinase, putative c-Jun N-terminal kinase 3   464 aa 382 aa 27.0 %
Loa Loa (eye worm) CAMK/MLCK protein kinase c-Jun N-terminal kinase 3   464 aa 405 aa 23.2 %
Babesia bovis mitogen-activated protein kinase, putative c-Jun N-terminal kinase 3   464 aa 387 aa 24.8 %
Toxoplasma gondii calcium-dependent protein kinase CDPK6 c-Jun N-terminal kinase 3   464 aa 374 aa 26.2 %
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad c-Jun N-terminal kinase 3   464 aa 408 aa 19.6 %
Neospora caninum hypothetical protein c-Jun N-terminal kinase 3   464 aa 388 aa 24.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.1339 0.5
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0151 0.4729 0.487
Brugia malayi jmjC domain containing protein 0.0151 0.4729 0.487
Echinococcus multilocularis lysine specific demethylase 5A 0.0092 0.2418 0.249
Echinococcus granulosus transcription factor Dp 1 0.0037 0.0275 0.0283
Onchocerca volvulus Netrin receptor homolog 0.003 0 0.5
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0065 0.1339 0.1379
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0065 0.1339 0.1379
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 1 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0034 0.0162 0.0166
Echinococcus multilocularis tumor necrosis factor receptor superfamily 0.0253 0.8699 0.8958
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.1123 0.1157
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.014 0.4278 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0286 1 0.5
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0058 0.1098 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0034 0.0162 0.0166
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0065 0.1339 0.1379
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0034 0.0162 0.0166
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0034 0.0162 0.0166
Schistosoma mansoni glutamate receptor NMDA 0.0034 0.0162 0.0166
Brugia malayi Stress-activated protein kinase jnk-1 0.0278 0.9711 1
Brugia malayi Protein kinase domain containing protein 0.0031 0.0022 0.0022
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 1 0.5
Echinococcus multilocularis glutamate receptor 2 0.0034 0.0162 0.0166
Echinococcus granulosus nmda type glutamate receptor 0.0081 0.199 0.2049
Echinococcus granulosus c-Jun N-terminal kinases 0.0278 0.9711 1
Schistosoma mansoni jumonji domain containing protein 0.0132 0.3976 0.4094
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.0278 0.9711 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0092 0.2418 0.249
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0034 0.0162 0.0166
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.1339 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0092 0.2418 0.249
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0065 0.1339 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0081 0.199 0.2049
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.014 0.4278 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 1 0.5
Echinococcus granulosus lysine specific demethylase 5A 0.0092 0.2418 0.249
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0034 0.0162 0.0166
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0065 0.1339 0.1379
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0034 0.0162 0.0166
Loa Loa (eye worm) hypothetical protein 0.0064 0.1331 0.1371
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 1 0.5
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0065 0.1339 0.1379
Schistosoma mansoni jumonji/arid domain-containing protein 0.0092 0.2418 0.249
Echinococcus multilocularis c Jun NH2 terminal kinase 0.0278 0.9711 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 1 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0278 0.9711 1
Echinococcus granulosus TNFR CD27 30 40 95 cysteine rich region 0.0046 0.0625 0.0643
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 1 0.5
Echinococcus granulosus glutamate receptor 2 0.0034 0.0162 0.0166
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 1 0.5
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0034 0.0162 0.0166
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0286 1 1
Chlamydia trachomatis glutamine binding protein 0.0058 0.1098 0.5
Echinococcus multilocularis transcription factor Dp 1 0.0037 0.0275 0.0283
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0081 0.199 0.2049
Echinococcus multilocularis jumonji domain containing protein 0.004 0.037 0.0381
Treponema pallidum fructose-bisphosphate aldolase 0.0286 1 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.014 0.4278 1
Schistosoma mansoni tumor necrosis factor receptor related 0.0253 0.8699 0.8958
Echinococcus granulosus jumonji domain containing protein 0.004 0.037 0.0381
Echinococcus granulosus tumor necrosis factor receptor superfamily 0.0253 0.8699 0.8958
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 1 0.5
Brugia malayi jmjC domain containing protein 0.0092 0.2418 0.249
Echinococcus multilocularis TNFR CD27 30 40 95 cysteine rich region 0.0046 0.0625 0.0643
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.1339 0.5
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0151 0.4729 0.487

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 458 nM Inhibition of rat c-Jun N-terminal kinase 3 ChEMBL. 15999997
IC50 (binding) = 458 nM Inhibition of rat c-Jun N-terminal kinase 3 ChEMBL. 15999997

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

No external resources registered 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.