Detailed information for compound 326212

Basic information

Technical information
  • TDR Targets ID: 326212
  • Name: 4-[ethyl-[4-(4-methoxy-2-methylphenyl)-6-meth yl-2-oxo-1,3-dihydropyrido[2,3-b]pyrazin-8-yl ]amino]butanenitrile
  • MW: 393.482 | Formula: C22H27N5O2
  • H donors: 1 H acceptors: 3 LogP: 3.12 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CCCCN(c1cc(C)nc2c1NC(=O)CN2c1ccc(cc1C)OC)CC
  • InChi: 1S/C22H27N5O2/c1-5-26(11-7-6-10-23)19-13-16(3)24-22-21(19)25-20(28)14-27(22)18-9-8-17(29-4)12-15(18)2/h8-9,12-13H,5-7,11,14H2,1-4H3,(H,25,28)
  • InChiKey: URZADVOXNOVKLK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[ethyl-[4-(4-methoxy-2-methyl-phenyl)-6-methyl-2-oxo-1,3-dihydropyrido[2,3-b]pyrazin-8-yl]amino]butanenitrile
  • 4-[ethyl-[2-keto-4-(4-methoxy-2-methyl-phenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-8-yl]amino]butyronitrile

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Corticotropin releasing factor receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative Get druggable targets OG5_130760 All targets in OG5_130760
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130760 All targets in OG5_130760
Schistosoma japonicum IPR001879,Hormone receptor, extracellular,domain-containing Get druggable targets OG5_130760 All targets in OG5_130760
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 Get druggable targets OG5_130760 All targets in OG5_130760
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 Get druggable targets OG5_130760 All targets in OG5_130760
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Corticotropin releasing factor receptor 1   415 aa 401 aa 30.2 %
Loa Loa (eye worm) hypothetical protein Corticotropin releasing factor receptor 1   415 aa 359 aa 21.4 %
Loa Loa (eye worm) pigment dispersing factor receptor c Corticotropin releasing factor receptor 1   415 aa 394 aa 27.7 %
Onchocerca volvulus Pseudouridine-5 prime-monophosphatase homolog Corticotropin releasing factor receptor 1   415 aa 401 aa 27.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major histone deacetylase, putative 0.0227 0.2079 1
Loa Loa (eye worm) hypothetical protein 0.0109 0.0838 0.128
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0037 0.0078 0.0078
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0037 0.0078 0.0078
Brugia malayi Histone deacetylase family protein 0.0227 0.2079 0.3136
Loa Loa (eye worm) TK protein kinase 0.0034 0.004 0.006
Echinococcus granulosus tyrosine protein kinase Lyn 0.0037 0.0078 0.0078
Trypanosoma brucei histone deacetylase 4 0.0227 0.2079 1
Brugia malayi histone deacetylase 3 (HD3) 0.0206 0.1857 0.2794
Echinococcus granulosus histone deacetylase 6 0.0227 0.2079 0.2079
Toxoplasma gondii histone deacetylase HDAC3 0.0206 0.1857 0.8621
Brugia malayi Matrixin family protein 0.0269 0.252 0.3814
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0034 0.004 0.004
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0283 0.2669 0.7171
Trichomonas vaginalis histone deacetylase, putative 0.0206 0.1857 0.5
Trypanosoma brucei histone deacetylase 1 0.0206 0.1857 0.8077
Echinococcus granulosus histone deacetylase 6 0.0227 0.2079 0.2079
Brugia malayi MH2 domain containing protein 0.0117 0.0918 0.1351
Echinococcus granulosus histone deacetylase 0.0227 0.2079 0.2079
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0117 0.0119
Loa Loa (eye worm) hypothetical protein 0.0269 0.252 0.3851
Loa Loa (eye worm) matrix metalloproteinase 0.0269 0.252 0.3851
Brugia malayi Matrixin family protein 0.0269 0.252 0.3814
Echinococcus granulosus histone deacetylase 3 0.0206 0.1857 0.1857
Echinococcus multilocularis tyrosine protein kinase Srms 0.0034 0.004 0.004
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0976 1 1
Toxoplasma gondii histone deacetylase HDAC1 0.0227 0.2079 1
Loa Loa (eye worm) matrixin family protein 0.0596 0.5976 0.9133
Plasmodium vivax histone deacetylase, putative 0.0117 0.0924 0.283
Loa Loa (eye worm) histone deacetylase 0.0227 0.2079 0.3177
Trypanosoma brucei histone deacetylase 3 0.0227 0.2079 1
Onchocerca volvulus Matrilysin homolog 0.0596 0.5976 1
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0037 0.0078 0.0078
Schistosoma mansoni histone deacetylase hda2 0.0117 0.0924 0.241
Schistosoma mansoni histone deacetylase 0.0206 0.1857 0.4955
Echinococcus multilocularis conserved hypothetical protein 0.0107 0.081 0.081
Schistosoma mansoni tyrosine kinase 0.0037 0.0078 0.0103
Echinococcus multilocularis histone deacetylase 7 0.0227 0.2079 0.2079
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0037 0.0078 0.0078
Brugia malayi SRC-1 0.0037 0.0078 0.0059
Trypanosoma cruzi histone deacetylase, putative 0.0227 0.2079 1
Schistosoma mansoni hypothetical protein 0.0041 0.0117 0.0209
Echinococcus granulosus tyrosine protein kinase Fyn 0.0037 0.0078 0.0078
Echinococcus granulosus tyrosine kinase 0.0034 0.004 0.004
Trichomonas vaginalis histone deacetylase, putative 0.0206 0.1857 0.5
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0037 0.0078 0.0078
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0283 0.2669 0.7171
Loa Loa (eye worm) hypothetical protein 0.0269 0.252 0.3851
Loa Loa (eye worm) SRC-1 0.0037 0.0078 0.0119
Plasmodium falciparum histone deacetylase 2 0.0227 0.2079 1
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0037 0.0078 0.0078
Schistosoma mansoni hypothetical protein 0.0381 0.3706 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0037 0.0078 0.0078
Brugia malayi Histone deacetylase 1 0.0206 0.1857 0.2794
Loa Loa (eye worm) hypothetical protein 0.0117 0.0924 0.1412
Trichomonas vaginalis histone deacetylase, putative 0.0206 0.1857 0.5
Echinococcus multilocularis histone deacetylase 1 0.0206 0.1857 0.1857
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0318 0.0429
Toxoplasma gondii histone deacetylase HDAC4 0.0117 0.0924 0.283
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0037 0.0078 0.0078
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0206 0.1857 0.5
Plasmodium vivax histone deacetylase 2, putative 0.0227 0.2079 1
Echinococcus granulosus histone deacetylase 7 0.0227 0.2079 0.2079
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0318 0.0487
Mycobacterium leprae PROBABLE HYDROLASE 0.0327 0.3139 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0037 0.0078 0.0078
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0204 0.184 0.184
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0269 0.252 0.6765
Onchocerca volvulus 0.0381 0.3706 0.5507
Echinococcus multilocularis histone deacetylase 6 0.0227 0.2079 0.2079
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0245 0.2275 0.3437
Loa Loa (eye worm) histone deacetylase 11 0.0117 0.0924 0.1412
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0327 0.3139 0.4765
Loa Loa (eye worm) histone deacetylase 3 0.0206 0.1857 0.2838
Plasmodium vivax histone deacetylase, putative 0.0227 0.2079 1
Echinococcus multilocularis histone deacetylase 6 0.0227 0.2079 0.2079
Onchocerca volvulus 0.0283 0.2669 0.3454
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.0918 0.1403
Loa Loa (eye worm) histone deacetylase 1 0.0206 0.1857 0.2838
Echinococcus granulosus tyrosine protein kinase Src42A 0.0037 0.0078 0.0078
Brugia malayi Matrixin family protein 0.0269 0.252 0.3814
Trypanosoma cruzi histone deacetylase 1, putative 0.0206 0.1857 0.8077
Loa Loa (eye worm) hypothetical protein 0.0206 0.1857 0.2838
Brugia malayi Histone deacetylase family protein 0.0227 0.2079 0.3136
Toxoplasma gondii histone deacetylase HDAC5 0.0117 0.0924 0.283
Echinococcus granulosus histone deacetylase 8 0.0117 0.0924 0.0924
Schistosoma mansoni histone deacetylase hda2 0.0239 0.2206 0.5907
Entamoeba histolytica histone deacetylase, putative 0.0206 0.1857 1
Echinococcus granulosus histone deacetylase 6 0.0239 0.2206 0.2206
Trypanosoma brucei histone deacetylase, putative 0.0227 0.2079 1
Echinococcus granulosus tyrosine protein kinase Src42A 0.0033 0.0028 0.0028
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0327 0.3139 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0034 0.004 0.004
Onchocerca volvulus Matrix metalloproteinase homolog 0.0596 0.5976 1
Echinococcus multilocularis histone deacetylase 3 0.0206 0.1857 0.1857
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0037 0.0078 0.0078
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0206 0.1857 0.5
Brugia malayi Hemopexin family protein 0.0381 0.3706 0.5637
Leishmania major histone deacetylase, putative 0.0227 0.2079 1
Loa Loa (eye worm) hypothetical protein 0.0245 0.2275 0.3477
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0037 0.0078 0.0078
Loa Loa (eye worm) hypothetical protein 0.0041 0.0117 0.0179
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0206 0.1857 0.5
Schistosoma mansoni histone deacetylase 1 2 3 0.0117 0.0924 0.241
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0204 0.184 0.184
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.0918 0.1403
Trichomonas vaginalis histone deacetylase, putative 0.0206 0.1857 0.5
Onchocerca volvulus 0.0269 0.252 0.3159
Loa Loa (eye worm) hypothetical protein 0.0283 0.2669 0.4079
Giardia lamblia Histone deacetylase 0.0206 0.1857 0.5
Trypanosoma cruzi histone deacetylase 1, putative 0.0206 0.1857 0.8077
Trichomonas vaginalis histone deacetylase, putative 0.0206 0.1857 0.5
Loa Loa (eye worm) hypothetical protein 0.0327 0.3139 0.4796
Plasmodium falciparum histone deacetylase, putative 0.0227 0.2079 1
Schistosoma mansoni tyrosine kinase 0.0037 0.0078 0.0103
Trypanosoma cruzi histone deacetylase, putative 0.0227 0.2079 1
Schistosoma mansoni histone deacetylase 4 5 0.0227 0.2079 0.5562
Onchocerca volvulus Matrilysin homolog 0.0269 0.252 0.3159
Loa Loa (eye worm) hypothetical protein 0.0283 0.2669 0.4079
Plasmodium vivax histone deacetylase 1, putative 0.0206 0.1857 0.8621
Schistosoma mansoni histone deacetylase 0.0206 0.1857 0.4955
Trichomonas vaginalis histone deacetylase, putative 0.0206 0.1857 0.5
Toxoplasma gondii histone deacetylase HDAC2 0.0206 0.1857 0.8621
Echinococcus granulosus tyrosine protein kinase Fyn 0.0037 0.0078 0.0078
Echinococcus granulosus tyrosine protein kinase Src64B 0.0037 0.0078 0.0078
Brugia malayi Matrixin family protein 0.0269 0.252 0.3814
Brugia malayi Trypsin family protein 0.0283 0.2669 0.4043
Mycobacterium ulcerans hydrolase 0.0327 0.3139 0.5
Loa Loa (eye worm) matrixin family protein 0.0649 0.6544 1
Trypanosoma cruzi histone deacetylase, putative 0.0227 0.2079 1
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0037 0.0078 0.0078
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0033 0.0028 0.0028
Echinococcus multilocularis histone deacetylase 0.0227 0.2079 0.2079
Loa Loa (eye worm) hypothetical protein 0.0121 0.0964 0.1473
Brugia malayi histone deacetylase 11 0.0117 0.0924 0.1359
Schistosoma mansoni histone deacetylase 4 5 0.0227 0.2079 0.5562
Echinococcus multilocularis histone deacetylase 6 0.0239 0.2206 0.2206
Brugia malayi Matrixin family protein 0.0649 0.6544 1
Loa Loa (eye worm) hypothetical protein 0.0269 0.252 0.3851
Brugia malayi histone deacetylase 1 (HD1) 0.0206 0.1857 0.2794
Onchocerca volvulus 0.0261 0.2444 0.3009
Echinococcus granulosus histone deacetylase 1 0.0206 0.1857 0.1857
Echinococcus granulosus tyrosine protein kinase Blk 0.0034 0.004 0.004
Echinococcus multilocularis tyrosine protein kinase Blk 0.0034 0.004 0.004
Loa Loa (eye worm) histone deacetylase 7A 0.0227 0.2079 0.3177
Echinococcus multilocularis histone deacetylase 8 0.0117 0.0924 0.0924

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 92 nM Inhibition of [125I]-ovine-CRF binding to corticotropin releasing factor receptor 1 ChEMBL. 15509177
IC50 (binding) = 92 nM Inhibition of [125I]-ovine-CRF binding to corticotropin releasing factor receptor 1 ChEMBL. 15509177

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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