Detailed information for compound 2111511

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 460.222 | Formula: C25H28N6O3
  • H donors: 2 H acceptors: 3 LogP: 3.61 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 0
  • SMILES: C=CC(=O)Nc1ccccc1Oc1nc(ncc1OC)Nc1ccc(cc1)N1CCN(CC1)C
  • InChi: InChI=1S/C25H28N6O3/c1-4-23(32)28-20-7-5-6-8-21(20)34-24-22(33-3)17-26-25(29-24)27-18-9-11-19(12-10-18)31-15-13-30(2)14-16-31/h4-12,17H,1,13-16H2,2-3H3,(H,28,32)(H,26,27,29)
  • InChiKey: YFCMLCZAQFTXEH-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 1 References
Homo sapiens mitogen-activated protein kinase kinase kinase 7 References
Homo sapiens mitogen-activated protein kinase kinase 1 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Cryptosporidium hominis MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi Dual specificity mitogen-activated protein kinase kinase mek-2 Get druggable targets OG5_127304 All targets in OG5_127304
Trypanosoma cruzi mitogen-activated protein kinase kinase 5 Get druggable targets OG5_127304 All targets in OG5_127304
Echinococcus multilocularis kinase protein Get druggable targets OG5_132679 All targets in OG5_132679
Giardia lamblia Kinase, STE STE20 Get druggable targets OG5_127304 All targets in OG5_127304
Candida albicans member of the HOG1 MAPK cascade Get druggable targets OG5_127304 All targets in OG5_127304
Leishmania donovani mitogen activated protein kinase, putative 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
Leishmania mexicana protein kinase, putative,mitogen activated protein kinase, putative Get druggable targets OG5_127304 All targets in OG5_127304
Leishmania braziliensis mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860 Get druggable targets OG5_127304 All targets in OG5_127304
Echinococcus granulosus mitogen activated protein kinase 3 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
Schistosoma japonicum Dual specificity mitogen-activated protein kinase kinase 1, putative Get druggable targets OG5_127304 All targets in OG5_127304
Leishmania mexicana mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 7 Get druggable targets OG5_132679 All targets in OG5_132679
Candida albicans MAP kinase-like orf 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
Echinococcus multilocularis dual specificity mitogen activated protein Get druggable targets OG5_127304 All targets in OG5_127304
Echinococcus granulosus 5'partial|3'partial|mitogen activated protein kinase kinase kinase Get druggable targets OG5_132679 All targets in OG5_132679
Candida albicans likely MAP kinase kinase that can functionally substitute for S. cerevisiae STE7 (YDL159W) Get druggable targets OG5_127304 All targets in OG5_127304
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase kinase kinase Get druggable targets OG5_132679 All targets in OG5_132679
Leishmania major mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis STE family protein kinase Get druggable targets OG5_127304 All targets in OG5_127304
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans likely MAP kinase kinase that can functionally substitute for S. cerevisiae STE7 (YDL159W) Get druggable targets OG5_127304 All targets in OG5_127304
Echinococcus multilocularis 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
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus 3'partial|mitogen activated protein kinase kinase kinase Get druggable targets OG5_132679 All targets in OG5_132679
Candida albicans MAP kinase implicated in PKC1-controlled signalling pathway Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_132679 All targets in OG5_132679
Echinococcus multilocularis mitogen activated protein kinase kinase kinase Get druggable targets OG5_132679 All targets in OG5_132679
Echinococcus multilocularis mitogen activated protein kinase kinase kinase Get druggable targets OG5_132679 All targets in OG5_132679
Loa Loa (eye worm) STE/STE7/MEK1 protein kinase Get druggable targets OG5_127304 All targets in OG5_127304
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) TKL/MLK/TAK1 protein kinase Get druggable targets OG5_132679 All targets in OG5_132679
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860 Get druggable targets OG5_127304 All targets in OG5_127304
Leishmania mexicana mitogen-activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase kinase kinase Get druggable targets OG5_132679 All targets in OG5_132679
Leishmania major mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860 Get druggable targets OG5_127304 All targets in OG5_127304
Trypanosoma congolense mitogen-activated protein kinase kinase 5 Get druggable targets OG5_127304 All targets in OG5_127304
Echinococcus granulosus dual specificity mitogen activated protein Get druggable targets OG5_127304 All targets in OG5_127304
Echinococcus multilocularis mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 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
Echinococcus granulosus mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma congolense tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei mitogen-activated protein kinase kinase 5 Get druggable targets OG5_127304 All targets in OG5_127304
Candida albicans Serine/threonine protein kinase of MAP kinase family 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
Leishmania infantum mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni protein kinase Get druggable targets OG5_127304 All targets in OG5_127304
Cryptosporidium parvum protein kinase NPK2 Get druggable targets OG5_127304 All targets in OG5_127304
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family 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
Brugia malayi MAP kinase sur-1 Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis kinase protein Get druggable targets OG5_132679 All targets in OG5_132679
Schistosoma japonicum Dual specificity mitogen-activated protein kinase kinase 2, putative Get druggable targets OG5_127304 All targets in OG5_127304
Trypanosoma cruzi mitogen activated protein kinase 2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen-activated protein kinase kinase 5 Get druggable targets OG5_127304 All targets in OG5_127304
Trypanosoma brucei gambiense protein kinase, putative,tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium parvum MAPK, 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
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 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
Trichomonas vaginalis STE family protein kinase Get druggable targets OG5_127304 All targets in OG5_127304
Trypanosoma cruzi mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase kinase kinase Get druggable targets OG5_132679 All targets in OG5_132679
Cryptosporidium hominis protein kinase NPK2 (EC 2.7.1.-) Get druggable targets OG5_127304 All targets in OG5_127304
Leishmania infantum mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense protein kinase, putative,MAP kinase kinase, putative Get druggable targets OG5_127304 All targets in OG5_127304
Schistosoma japonicum ko:K04371 extracellular signal-regulated kinase 1/2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis STE family protein kinase Get druggable targets OG5_127304 All targets in OG5_127304
Leishmania braziliensis mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440,map kinase 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
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0108 0.9693 0.9693
Trichomonas vaginalis STE family protein kinase 0.009 0.5998 1
Brugia malayi Dual specificity mitogen-activated protein kinase kinase mek-2 0.009 0.5998 0.5998
Echinococcus multilocularis kinase protein 0.0108 0.9693 0.9693
Leishmania major mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860 0.009 0.5998 1
Giardia lamblia Kinase, STE STE20 0.009 0.5998 1
Echinococcus granulosus 5'partial|3'partial|mitogen activated protein kinase kinase kinase 0.0108 0.9693 0.9693
Trypanosoma brucei mitogen-activated protein kinase kinase 5 0.009 0.5998 1
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 7 0.0108 0.9693 0.9693
Echinococcus multilocularis dual specificity mitogen activated protein 0.009 0.5998 0.5998
Echinococcus multilocularis kinase protein 0.0108 0.9693 0.9693
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0109 1 1
Trichomonas vaginalis STE family protein kinase 0.009 0.5998 1
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0109 1 1
Loa Loa (eye worm) TKL/MLK/TAK1 protein kinase 0.0109 1 1
Trichomonas vaginalis STE family protein kinase 0.009 0.5998 1
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0108 0.9693 0.9693
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0108 0.9693 0.9693
Echinococcus granulosus 3'partial|mitogen activated protein kinase kinase kinase 0.0108 0.9693 0.9693
Echinococcus granulosus dual specificity mitogen activated protein 0.009 0.5998 0.5998
Schistosoma mansoni protein kinase 0.009 0.5998 1
Trypanosoma cruzi mitogen-activated protein kinase kinase 5 0.009 0.5998 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0062 0 0.5
Loa Loa (eye worm) STE/STE7/MEK1 protein kinase 0.009 0.5998 0.5998

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 75 nM Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay LITERATURE. 28011204
IC50 (binding) = 1300 nM Inhibition of full length recombinant human His-tagged MEK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay LITERATURE. 28011204
IC50 (binding) = 1670 nM Inhibition of full length recombinant human GST-tagged ERK2 expressed in Escherichia coli using Ser/Thr 03 as substrate after 1 hr by Z'-Lyte assay LITERATURE. 28011204

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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