Detailed information for compound 1505388

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 364.424 | Formula: C18H16N6OS
  • H donors: 2 H acceptors: 5 LogP: 2.48 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cc1cccc2c1nccn2)Nc1scc(c1c1[nH]nc(n1)C)C
  • InChi: 1S/C18H16N6OS/c1-10-9-26-18(15(10)17-21-11(2)23-24-17)22-14(25)8-12-4-3-5-13-16(12)20-7-6-19-13/h3-7,9H,8H2,1-2H3,(H,22,25)(H,21,23,24)
  • InChiKey: UBQAXNUSTYBVJI-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 mitogen-activated protein kinase 1 Starlite/ChEMBL References
Homo sapiens mitogen-activated protein kinase 8 Starlite/ChEMBL References
Homo sapiens mitogen-activated protein kinase 10 Starlite/ChEMBL References
Homo sapiens mitogen-activated protein kinase 14 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium parvum MAPK, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase implicated in PKC1-controlled signalling pathway Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis c Jun NH2 terminal kinase Get druggable targets OG5_129677 All targets in OG5_129677
Leishmania braziliensis mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440,map kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense mitogen-activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum ko:K04371 extracellular signal-regulated kinase 1/2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen-activated protein kinase 4 Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus granulosus mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania mexicana mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi Stress-activated protein kinase jnk-1 Get druggable targets OG5_129677 All targets in OG5_129677
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma cruzi mitogen activated protein kinase 2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Giardia lamblia Kinase, CMGC MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium hominis MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi MAP kinase sur-1 Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase involved in osmoregulation Get druggable targets OG5_128610 All targets in OG5_128610
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum IPR000164,Histone H3;IPR009072,Histone-fold,domain-containing 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
Echinococcus granulosus mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania infantum mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen-activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma congolense tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum ko:K04441 p38 MAP kinase, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania mexicana mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Brugia malayi P38 map kinase family protein 2 Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma brucei mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma cruzi mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase Get druggable targets OG5_129677 All targets in OG5_129677
Leishmania infantum mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum ko:K04440 c-Jun N-terminal kinase, putative Get druggable targets OG5_129677 All targets in OG5_129677
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase involved in osmoregulation Get druggable targets OG5_128610 All targets in OG5_128610
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129677 All targets in OG5_129677
Trypanosoma brucei gambiense protein kinase, putative,tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma congolense mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 1 360 aa 361 aa 33.2 %
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 14 360 aa 336 aa 33.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis mitogen activated protein kinase 11 0.0154 0.1858 0.1858
Loa Loa (eye worm) steroid hormone receptor 0.0116 0.1107 0.1107
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0116 0.1107 0.1107
Brugia malayi MAP kinase sur-1 0.0063 0.0034 0.0034
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0154 0.1858 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.1107 0.1107
Echinococcus granulosus carboxylesterase 5A 0.0271 0.4224 0.4224
Loa Loa (eye worm) hypothetical protein 0.0116 0.1107 0.1107
Echinococcus multilocularis FTZ F1 alpha 0.0116 0.1107 0.1107
Loa Loa (eye worm) acetylcholinesterase 1 0.0271 0.4224 0.4224
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0116 0.1107 0.1107
Loa Loa (eye worm) hypothetical protein 0.0116 0.1107 0.1107
Brugia malayi Steroid receptor seven-up type 2 0.0116 0.1107 0.1107
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0116 0.1107 0.1107
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0116 0.1107 0.1107
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0116 0.1107 0.1107
Loa Loa (eye worm) hypothetical protein 0.0116 0.1107 0.1107
Echinococcus multilocularis mitogen activated protein kinase 14 0.0154 0.1858 0.1858
Brugia malayi Carboxylesterase family protein 0.0271 0.4224 0.4224
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0116 0.1107 0.1107
Trichomonas vaginalis CMGC family protein kinase 0.0063 0.0034 0.5
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0154 0.1858 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0116 0.1107 0.1107
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0116 0.1107 0.1107
Brugia malayi nuclear receptor NHR-88 0.0116 0.1107 0.1107
Echinococcus multilocularis carboxylesterase 5A 0.0271 0.4224 0.4224
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0271 0.4224 0.4224
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0116 0.1107 0.1107
Schistosoma mansoni thyroid hormone receptor 0.0116 0.1107 0.1107
Echinococcus multilocularis mitogen activated protein kinase 3 0.0063 0.0034 0.0034
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0116 0.1107 0.1107
Brugia malayi ecdysteroid receptor 0.0116 0.1107 0.1107
Onchocerca volvulus Protein ultraspiracle homolog 0.0116 0.1107 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0116 0.1107 0.1107
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0116 0.1107 0.1107
Loa Loa (eye worm) hypothetical protein 0.0271 0.4224 0.4224
Trichomonas vaginalis CMGC family protein kinase 0.0063 0.0034 0.5
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0154 0.1858 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0116 0.1107 0.1107
Echinococcus multilocularis acetylcholinesterase 0.0271 0.4224 0.4224
Brugia malayi P38 map kinase family protein 2 0.0154 0.1858 0.1858
Onchocerca volvulus Bile acid receptor homolog 0.0116 0.1107 0.5
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0154 0.1858 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.1107 0.1107
Loa Loa (eye worm) hypothetical protein 0.0116 0.1107 0.1107
Echinococcus granulosus ecdysone induced protein 78C 0.0116 0.1107 0.1107
Echinococcus granulosus acetylcholinesterase 0.0271 0.4224 0.4224
Schistosoma mansoni coup transcription factor 0.0116 0.1107 0.1107
Brugia malayi nuclear hormone receptor 0.0116 0.1107 0.1107
Echinococcus multilocularis ecdysone induced protein 78C 0.0116 0.1107 0.1107
Echinococcus multilocularis mitogen activated protein kinase 14 0.0154 0.1858 0.1858
Brugia malayi Nuclear hormone receptor-like 1 0.0116 0.1107 0.1107
Echinococcus multilocularis acetylcholinesterase 0.0271 0.4224 0.4224
Trichomonas vaginalis CMGC family protein kinase 0.0063 0.0034 0.5
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0154 0.1858 0.1858
Schistosoma mansoni serine/threonine protein kinase 0.0063 0.0034 0.0034
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0116 0.1107 0.1107
Schistosoma mansoni retinoic acid receptor RXR 0.0116 0.1107 0.1107
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0116 0.1107 0.1107
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0116 0.1107 0.1107
Schistosoma mansoni RAR-like nuclear receptor 0.0116 0.1107 0.1107
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0116 0.1107 0.1107
Echinococcus granulosus mitogen activated protein kinase 14 0.0154 0.1858 0.1858
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0116 0.1107 0.1107
Echinococcus multilocularis mitogen activated protein kinase 11 0.0154 0.1858 0.1858
Giardia lamblia Kinase, CMGC MAPK 0.0063 0.0034 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0116 0.1107 0.1107
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0116 0.1107 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0063 0.0034 0.5
Echinococcus granulosus mitogen activated protein kinase 3 0.0063 0.0034 0.0034
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0116 0.1107 0.1107
Schistosoma mansoni nuclear hormone receptor 0.0116 0.1107 0.1107
Loa Loa (eye worm) hypothetical protein 0.0116 0.1107 0.1107
Schistosoma mansoni thyroid hormone receptor 0.0116 0.1107 0.1107
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0116 0.1107 0.1107
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0063 0.0034 0.0034
Onchocerca volvulus 0.0116 0.1107 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0116 0.1107 0.1107
Brugia malayi steroid hormone receptor 0.0116 0.1107 0.1107
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0116 0.1107 0.1107
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0116 0.1107 0.1107
Echinococcus granulosus mitogen activated protein kinase 11 0.0154 0.1858 0.1858
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0063 0.0034 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0116 0.1107 0.1107
Loa Loa (eye worm) carboxylesterase 0.0271 0.4224 0.4224
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0116 0.1107 0.1107
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0116 0.1107 0.1107
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0116 0.1107 0.1107
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0116 0.1107 0.1107
Echinococcus granulosus mitogen activated protein kinase 0.0063 0.0034 0.0034
Echinococcus multilocularis thyroid hormone receptor alpha 0.0116 0.1107 0.1107
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0116 0.1107 0.1107
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0116 0.1107 0.1107
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0116 0.1107 0.1107
Echinococcus multilocularis mitogen activated protein kinase 0.0063 0.0034 0.0034
Echinococcus granulosus FTZ F1 alpha 0.0116 0.1107 0.1107
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0116 0.1107 0.1107
Loa Loa (eye worm) hypothetical protein 0.0116 0.1107 0.1107
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0116 0.1107 0.1107
Loa Loa (eye worm) hypothetical protein 0.0271 0.4224 0.4224
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0116 0.1107 0.1107
Brugia malayi Carboxylesterase family protein 0.0271 0.4224 0.4224
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0116 0.1107 0.1107
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0116 0.1107 0.1107
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0116 0.1107 0.1107
Echinococcus granulosus acetylcholinesterase 0.0271 0.4224 0.4224
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0116 0.1107 0.1107
Brugia malayi photoreceptor-specific nuclear receptor 0.0116 0.1107 0.1107
Schistosoma mansoni steroid hormone receptor ad4bp 0.0116 0.1107 0.1107

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 230 nM Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay ChEMBL. 21316234
IC50 (binding) = 298 nM Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay ChEMBL. 21316234
IC50 (binding) = 594 nM Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay ChEMBL. 21316234
IC50 (binding) > 5 uM Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay ChEMBL. 21316234
IC50 (binding) > 5 uM Inhibition of recombinant ERK2 after 60 mins by TR-FRET assay ChEMBL. 21316234

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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