Detailed information for compound 996893

Basic information

Technical information
  • TDR Targets ID: 996893
  • Name: (NE)-N-[5-[1-(2-aminoethyl)-3-pyridin-4-ylpyr azol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxy lamine
  • MW: 333.387 | Formula: C19H19N5O
  • H donors: 2 H acceptors: 3 LogP: 1.44 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCn1cc(c(n1)c1ccncc1)c1ccc2c(c1)CC/C/2=N\O
  • InChi: 1S/C19H19N5O/c20-7-10-24-12-17(19(22-24)13-5-8-21-9-6-13)15-1-3-16-14(11-15)2-4-18(16)23-25/h1,3,5-6,8-9,11-12,25H,2,4,7,10,20H2/b23-18+
  • InChiKey: OJMSXFJCMHLRGA-PTGBLXJZSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[1-(2-aminoethyl)-3-(4-pyridyl)pyrazol-4-yl]indan-1-one oxime
  • 5-[1-(2-aminoethyl)-3-(4-pyridyl)-4-pyrazolyl]-1-indanone oxime
  • (NE)-N-[5-[1-(2-aminoethyl)-3-pyridin-4-yl-pyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens B-Raf proto-oncogene, serine/threonine kinase Starlite/ChEMBL References
Homo sapiens mitogen-activated protein kinase 1 References
Homo sapiens mitogen-activated protein kinase 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani mitogen-activated protein kinase 4 Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus raf serine:threonine protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Trypanosoma brucei gambiense protein kinase, putative,tyrosine protein 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
Candida albicans MAP kinase-like orf 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
Schistosoma japonicum ko:K04365 B-Raf proto-oncogene serine/threonine-protein kinase, putative Get druggable targets OG5_130459 All targets in OG5_130459
Candida albicans MAP kinase-like orf 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
Brugia malayi MAP kinase sur-1 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
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 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
Brugia malayi Raf kinase Get druggable targets OG5_130459 All targets in OG5_130459
Echinococcus granulosus mitogen activated protein kinase 3 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
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis raf serine:threonine protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Trichomonas vaginalis CMGC family 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 infantum mitogen activated protein kinase, putative,map kinase, putative 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
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Trypanosoma cruzi mitogen-activated protein kinase 11, 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
Loa Loa (eye worm) TKL/RAF/RAF protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Trypanosoma cruzi mitogen activated protein kinase 2, putative Get druggable targets OG5_126781 All targets in OG5_126781
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 major mitogen activated protein kinase, putative,map kinase, putative 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
Leishmania donovani mitogen activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) raf kinase Get druggable targets OG5_130459 All targets in OG5_130459
Trypanosoma cruzi mitogen activated protein kinase 4, putative 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 mexicana mitogen activated protein kinase, putative,map kinase, putative 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
Candida albicans MAP kinase implicated in PKC1-controlled signalling pathway 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
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 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
Leishmania infantum 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 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
Cryptosporidium parvum MAPK, putative 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
Trichomonas vaginalis CMGC family protein kinase 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
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 3 357 aa 316 aa 34.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase 0.008 0.082 0.1884
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.4074 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0123 0.142 1
Schistosoma mansoni serine/threonine protein kinase 0.0123 0.142 0.142
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0026 0.0085 0.0085
Treponema pallidum folylpolyglutamate synthetase (folC) 0.008 0.082 0.1884
Trichomonas vaginalis dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0026 0.0085 0.0209
Echinococcus granulosus raf serine:threonine protein kinase 0.0262 0.3335 0.3335
Schistosoma mansoni folylpolyglutamate synthase 0.0026 0.0085 0.0085
Trichomonas vaginalis CMGC family protein kinase 0.0123 0.142 0.3486
Chlamydia trachomatis bifunctional UDP-N-acetylmuramate-alanine ligase/D-alanine-D-alanine ligase 0.0335 0.4354 1
Chlamydia trachomatis UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminoligase 0.0156 0.1877 0.2989
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramate-alanine ligase 0.0335 0.4354 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0123 0.142 1
Echinococcus granulosus folylpolyglutamate synthase mitochondrial 0.0026 0.0085 0.0085
Trichomonas vaginalis CMGC family protein kinase 0.0123 0.142 0.3486
Schistosoma mansoni microtubule-associated protein tau 0.0744 1 1
Brugia malayi Raf kinase 0.0253 0.3209 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.4074 1
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate--D-alanyl-D-alanine ligase (murF) 0.0156 0.1877 0.431
Echinococcus granulosus mitogen activated protein kinase 3 0.0123 0.142 0.142
Trypanosoma brucei folylpolyglutamate synthase, putative 0.0026 0.0085 0.0598
Trichomonas vaginalis CMGC family protein kinase 0.0123 0.142 0.3486
Mycobacterium tuberculosis Probable UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.0156 0.1877 0.854
Mycobacterium leprae Probable UDP-N-acetylmuramate-alanine ligase MurC 0.0179 0.2197 1
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase 0.0026 0.0085 1
Trypanosoma cruzi folylpolyglutamate synthase, putative 0.0026 0.0085 0.0598
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0123 0.142 0.4282
Treponema pallidum UDP-N-acetylmuramate--L-alanine ligase 0.0335 0.4354 1
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0026 0.0085 0.0085
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.4074 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0315 0.4074 1
Echinococcus multilocularis raf serine:threonine protein kinase 0.0262 0.3335 0.3335
Loa Loa (eye worm) FolC protein 0.0026 0.0085 0.0256
Giardia lamblia Kinase, CMGC MAPK 0.0123 0.142 0.3486
Brugia malayi MAP kinase sur-1 0.0123 0.142 0.4426
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0123 0.142 1
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.0148 0.1769 0.5334
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramoylalanine-D-glutamate ligase 0.0026 0.0085 0.0195
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0154 0.1847 0.834
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0123 0.142 1
Toxoplasma gondii bifunctional protein FolC subfamily protein 0.0026 0.0085 0.0598
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase (murE) 0.0156 0.1877 0.431
Treponema pallidum fructose-bisphosphate aldolase 0.0315 0.4074 0.9356
Plasmodium vivax dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0026 0.0085 1
Trichomonas vaginalis CMGC family protein kinase 0.0123 0.142 0.3486
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0123 0.142 1
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.008 0.082 0.1884
Brugia malayi FolC bifunctional protein 0.0026 0.0085 0.0265
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.008 0.082 0.3481
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.4074 1
Echinococcus multilocularis mitogen activated protein kinase 0.0123 0.142 0.142
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0154 0.1847 0.4241
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl tripeptide synthase 0.008 0.082 0.1884
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.4074 1
Loa Loa (eye worm) raf kinase 0.026 0.3317 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.4074 1
Mycobacterium ulcerans UDP-N-acetylmuramyl tripeptide synthase 0.0026 0.0085 0.0195
Mycobacterium leprae ProbableUDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.0156 0.1877 0.8481
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.0156 0.1877 0.431
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0123 0.142 1
Echinococcus multilocularis microtubule associated protein 2 0.0744 1 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0154 0.1847 0.8404
Onchocerca volvulus Putative folylpolyglutamate synthase 0.0026 0.0085 0.5
Echinococcus granulosus mitogen activated protein kinase 0.0123 0.142 0.142
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0123 0.142 1
Trypanosoma brucei protein kinase, putative 0.0123 0.142 1
Leishmania major folylpolyglutamate synthetase 0.0026 0.0085 0.0598
Echinococcus multilocularis mitogen activated protein kinase 3 0.0123 0.142 0.142
Mycobacterium ulcerans UDP-N-acetylmuramate--L-alanine ligase 0.0335 0.4354 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.4074 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0315 0.4074 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.4074 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0123 0.142 1
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl pentapeptide synthase 0.0156 0.1877 0.431
Mycobacterium tuberculosis Probable UDP-N-acetylmuramate-alanine ligase MurC 0.0179 0.2197 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0315 0.4074 1
Mycobacterium tuberculosis Possible ligase 0.0026 0.0085 0.0387
Echinococcus granulosus folylpolyglutamate synthase, mitochondrial 0.0026 0.0085 0.0085
Trypanosoma cruzi folylpolyglutamate synthetase 0.0026 0.0085 0.0598
Treponema pallidum UDP-N-acetylmuramoylalanine--D-glutamate ligase (murD) 0.008 0.082 0.1884
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.008 0.082 0.3733
Schistosoma mansoni serine/threonine protein kinase 0.0262 0.3335 0.3335
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase 0.0156 0.1877 0.431

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.4 nM Inhibition of human recombinant B-Raf by fluorescence anisotropy ChEMBL. 18676143
IC50 (binding) = 119 nM Inhibition of ERK1/2 phosphorylation in human MALME3M cells ChEMBL. 18676143

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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