Detailed information for compound 1347045

Basic information

Technical information
  • TDR Targets ID: 1347045
  • Name: [2-(cyclooctylamino)-2-oxoethyl] 5-methylpyra zine-2-carboxylate
  • MW: 305.372 | Formula: C16H23N3O3
  • H donors: 1 H acceptors: 4 LogP: 2.61 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC1CCCCCCC1)COC(=O)c1ncc(nc1)C
  • InChi: 1S/C16H23N3O3/c1-12-9-18-14(10-17-12)16(21)22-11-15(20)19-13-7-5-3-2-4-6-8-13/h9-10,13H,2-8,11H2,1H3,(H,19,20)
  • InChiKey: SUMBOVNIXWQCIW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-(cyclooctylamino)-2-oxo-ethyl] 5-methylpyrazine-2-carboxylate
  • 5-methyl-2-pyrazinecarboxylic acid [2-(cyclooctylamino)-2-oxoethyl] ester
  • 5-methylpyrazinic acid [2-(cyclooctylamino)-2-keto-ethyl] ester
  • SMR000353603
  • Oprea1_658164
  • T0506-0846
  • MLS001017399
  • ZINC03238820

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens mitogen-activated protein kinase 1 Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani mitogen activated protein kinase, putative 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 cruzi mitogen-activated protein kinase 11, 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
Schistosoma japonicum Mitogen-activated protein kinase 3, 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
Candida albicans Serine/threonine protein kinase of MAP kinase family 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
Candida albicans Serine/threonine protein kinase of MAP kinase family 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
Echinococcus multilocularis mitogen activated protein kinase 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
Trypanosoma cruzi mitogen-activated protein kinase 11, 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
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 4, 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
Cryptosporidium parvum MAPK, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense protein kinase, putative,tyrosine protein 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
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 donovani mitogen-activated protein kinase 4 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
Leishmania major mitogen activated protein kinase, putative,map kinase, 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
Trichomonas vaginalis CMGC family protein kinase 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
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 3 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 MAP kinase-like orf 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
Trichomonas vaginalis CMGC family protein kinase 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
Trypanosoma brucei mitogen activated protein kinase 4, putative 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
Giardia lamblia Kinase, CMGC MAPK 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
Trypanosoma cruzi mitogen activated protein kinase 2, 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
Cryptosporidium hominis MAPK 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
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
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
Trypanosoma cruzi cysteine protease, putative 0.0085 0.2218 0.2218
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0161 0.9427 0.9427
Loa Loa (eye worm) hypothetical protein 0.0109 0.4512 0.4512
Brugia malayi cathepsin L-like precursor 0.0109 0.4512 0.4512
Trypanosoma cruzi cruzipain precursor, putative 0.0161 0.9427 0.9427
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0161 0.9427 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0161 0.9427 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0167 1 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0161 0.9427 0.9427
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0161 0.9427 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.0109 0.4512 0.4512
Brugia malayi Cathepsin L-like precursor 0.0161 0.9427 0.9427
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0161 0.9427 1
Echinococcus multilocularis cathepsin L 0.0085 0.2218 0.2218
Loa Loa (eye worm) hypothetical protein 0.0109 0.4512 0.4512
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0075 0.123 0.1305
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0161 0.9427 1
Trypanosoma cruzi cysteine peptidase, putative 0.0161 0.9427 0.9427
Entamoeba histolytica cysteine proteinase, putative 0.0161 0.9427 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0161 0.9427 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0167 1 1
Leishmania major cathepsin L-like protease 0.0161 0.9427 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0075 0.123 0.1305
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0161 0.9427 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0161 0.9427 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0075 0.123 0.123
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0085 0.2218 0.2353
Toxoplasma gondii cathepsin B 0.0075 0.123 0.1305
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0161 0.9427 0.9427
Loa Loa (eye worm) cathepsin B 0.0075 0.123 0.123
Brugia malayi Cathepsin L-like precursor 0.0161 0.9427 0.9427
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0161 0.9427 1
Giardia lamblia Cathepsin B precursor 0.0075 0.123 1
Brugia malayi Cathepsin L-like precursor 0.0109 0.4512 0.4512
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0161 0.9427 1
Onchocerca volvulus 0.0161 0.9427 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0161 0.9427 1
Brugia malayi Cathepsin L-like precursor 0.0161 0.9427 0.9427
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0085 0.2218 0.2218
Loa Loa (eye worm) cysteine protease 0.0161 0.9427 0.9427
Echinococcus granulosus cathepsin b 0.0167 1 1
Onchocerca volvulus 0.0161 0.9427 1
Trypanosoma cruzi cysteine peptidase, putative 0.0161 0.9427 0.9427
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0085 0.2218 0.2218
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0161 0.9427 1
Leishmania major cathepsin L-like protease 0.0161 0.9427 1
Brugia malayi Papain family cysteine protease containing protein 0.0085 0.2218 0.2218
Onchocerca volvulus 0.0161 0.9427 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0085 0.2218 0.2353
Echinococcus multilocularis cysteine protease 0.0161 0.9427 0.9427
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0109 0.4512 0.4512
Trypanosoma cruzi cysteine peptidase, putative 0.0085 0.2218 0.2218
Loa Loa (eye worm) ctsf protein 0.0161 0.9427 0.9427
Echinococcus granulosus cathepsin L cysteine protease 0.0085 0.2218 0.2218
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0161 0.9427 1
Trypanosoma cruzi cysteine peptidase, putative 0.0161 0.9427 0.9427
Brugia malayi Papain family cysteine protease containing protein 0.0161 0.9427 0.9427
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0161 0.9427 1
Leishmania major cathepsin L-like protease 0.0161 0.9427 1
Leishmania major cathepsin L-like protease 0.0161 0.9427 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0161 0.9427 1
Brugia malayi Cathepsin L-like precursor 0.0161 0.9427 0.9427
Schistosoma mansoni cathepsin F (C01 family) 0.0161 0.9427 0.9427
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0161 0.9427 1
Brugia malayi Cathepsin L-like precursor 0.0109 0.4512 0.4512
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0161 0.9427 1
Onchocerca volvulus Cathepsin L homolog 0.0161 0.9427 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0161 0.9427 1
Toxoplasma gondii cathepsin CPL 0.0161 0.9427 1
Leishmania major cathepsin L-like protease 0.0161 0.9427 1
Entamoeba histolytica cysteine protease, putative 0.0161 0.9427 1
Loa Loa (eye worm) hypothetical protein 0.0167 1 1
Echinococcus multilocularis cysteine protease 0.0161 0.9427 0.9427
Echinococcus granulosus cathepsin b 0.0167 1 1
Loa Loa (eye worm) hypothetical protein 0.0161 0.9427 0.9427
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0161 0.9427 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0161 0.9427 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0109 0.4512 0.4786
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0085 0.2218 0.2218
Onchocerca volvulus Cathepsin L homolog 0.0161 0.9427 1
Onchocerca volvulus 0.0161 0.9427 1
Loa Loa (eye worm) fibroinase 0.0161 0.9427 0.9427
Giardia lamblia Cathepsin B precursor 0.0075 0.123 1
Leishmania major cathepsin L-like protease 0.0161 0.9427 1
Plasmodium vivax vivapain-2 0.0161 0.9427 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0161 0.9427 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0161 0.9427 1
Entamoeba histolytica cysteine proteinase, putative 0.0109 0.4512 0.3182
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0161 0.9427 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0085 0.2218 0.2353
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0161 0.9427 1
Loa Loa (eye worm) hypothetical protein 0.0109 0.4512 0.4512
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0161 0.9427 0.9427
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0167 1 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0161 0.9427 0.9427
Leishmania major cathepsin L-like protease 0.0161 0.9427 1
Trypanosoma brucei cysteine peptidase C (CPC) 0.0075 0.123 0.1305
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0085 0.2218 0.2353
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0161 0.9427 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0161 0.9427 1
Trypanosoma cruzi cysteine peptidase, putative 0.0161 0.9427 0.9427
Echinococcus granulosus cathepsin l1 0.0109 0.4512 0.4512
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0161 0.9427 1
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0167 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0161 0.9427 1
Leishmania major cathepsin L-like protease 0.0161 0.9427 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0161 0.9427 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.0161 0.9427 0.9427
Echinococcus multilocularis cathepsin b 0.0167 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0161 0.9427 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0161 0.9427 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0161 0.9427 1
Echinococcus granulosus cysteine protease 0.0085 0.2218 0.2218
Echinococcus multilocularis cathepsin L cysteine protease 0.0161 0.9427 0.9427
Trypanosoma cruzi cysteine proteinase, putative 0.0085 0.2218 0.2218
Onchocerca volvulus Cathepsin F homolog 0.0161 0.9427 1
Trypanosoma cruzi cysteine proteinase, putative 0.0085 0.2218 0.2218
Onchocerca volvulus 0.0161 0.9427 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0161 0.9427 1
Onchocerca volvulus 0.0161 0.9427 1
Onchocerca volvulus 0.0161 0.9427 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0161 0.9427 1
Brugia malayi Cathepsin L-like precursor 0.0161 0.9427 0.9427
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0109 0.4512 0.4786
Echinococcus granulosus cathepsin L 0.0085 0.2218 0.2218
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0161 0.9427 1
Schistosoma mansoni cathepsin F (C01 family) 0.0109 0.4512 0.4512
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0075 0.123 0.123
Schistosoma mansoni cathepsin F (C01 family) 0.0161 0.9427 0.9427
Plasmodium vivax vivapain-2 0.0161 0.9427 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0161 0.9427 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0161 0.9427 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0085 0.2218 0.2218
Echinococcus multilocularis cathepsin b 0.0167 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0161 0.9427 1
Brugia malayi Cathepsin L-like precursor 0.0161 0.9427 0.9427
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0167 1 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0161 0.9427 0.9427
Giardia lamblia Cathepsin B precursor 0.0075 0.123 1
Echinococcus granulosus cathepsin l1 0.0161 0.9427 0.9427
Brugia malayi Papain family cysteine protease containing protein 0.0085 0.2218 0.2218
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0161 0.9427 1
Leishmania major cysteine peptidase A (CPA) 0.0161 0.9427 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0161 0.9427 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ] ChEMBL. No reference
Potency (binding) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference

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

No literature references available for this target.

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