Detailed information for compound 1541770

Basic information

Technical information
  • TDR Targets ID: 1541770
  • Name: [1-oxo-1-(phenylmethylamino)propan-2-yl] 5-me thylpyrazine-2-carboxylate
  • MW: 299.324 | Formula: C16H17N3O3
  • H donors: 1 H acceptors: 4 LogP: 1.61 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(OC(=O)c1cnc(cn1)C)C)NCc1ccccc1
  • InChi: 1S/C16H17N3O3/c1-11-8-18-14(10-17-11)16(21)22-12(2)15(20)19-9-13-6-4-3-5-7-13/h3-8,10,12H,9H2,1-2H3,(H,19,20)
  • InChiKey: XDPSAMWWHURNBL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [1-methyl-2-oxo-2-(phenylmethylamino)ethyl] 5-methylpyrazine-2-carboxylate
  • 5-methyl-2-pyrazinecarboxylic acid [1-methyl-2-oxo-2-(phenylmethylamino)ethyl] ester
  • 5-methylpyrazinic acid [2-(benzylamino)-2-keto-1-methyl-ethyl] ester

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0033 0.0996 0.1539
Loa Loa (eye worm) hypothetical protein 0.002 0.0468 0.0535
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1652 0.2554
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0022 0.0559 0.0639
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0022 0.0559 0.0865
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0728 0.0833
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0728 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.0728 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0026 0.0728 0.2602
Schistosoma mansoni blooms syndrome DNA helicase 0.0011 0.012 0.0185
Treponema pallidum ATP-dependent DNA helicase 0.0011 0.0137 1
Entamoeba histolytica recQ family DNA helicase 0.0011 0.0137 0.0488
Mycobacterium ulcerans bacterioferritin BfrA 0.0009 0.0036 0.0494
Plasmodium falciparum acyl-CoA synthetase 0.002 0.0468 0.8364
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0022 0.0559 1
Entamoeba histolytica hypothetical protein 0.0079 0.28 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0996 0.1539
Loa Loa (eye worm) hypothetical protein 0.0011 0.0137 0.0156
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1652 0.2554
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0022 0.0559 0.0865
Loa Loa (eye worm) hypothetical protein 0.002 0.0468 0.0535
Plasmodium vivax SET domain protein, putative 0.0033 0.0996 1
Entamoeba histolytica hypothetical protein 0.0079 0.28 1
Trichomonas vaginalis set domain proteins, putative 0.0261 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.0426 0.5844
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.002 0.0468 0.5
Loa Loa (eye worm) hypothetical protein 0.002 0.0468 0.0535
Schistosoma mansoni ferritin light chain 0.0009 0.0036 0.0056
Schistosoma mansoni blooms syndrome DNA helicase 0.0011 0.0137 0.0211
Loa Loa (eye worm) hypothetical protein 0.002 0.0468 0.0535
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0022 0.0559 0.5617
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.0948 0.1465
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0975 0.1114
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0975 0.1507
Schistosoma mansoni ferritin 0.0009 0.0036 0.0056
Echinococcus granulosus geminin 0.0171 0.6468 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0559 0.0639
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0026 0.0728 1
Schistosoma mansoni ferritin 0.0009 0.0036 0.0056
Schistosoma mansoni transcription factor LCR-F1 0.0079 0.28 0.4328
Loa Loa (eye worm) hypothetical protein 0.0102 0.3734 0.4268
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1652 0.2554
Loa Loa (eye worm) hypothetical protein 0.0026 0.0728 0.0833
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.0022 0.0559 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.1652 0.1888
Brugia malayi latrophilin 2 splice variant baaae 0.007 0.2457 0.2808
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1652 0.2554
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.0009 0.0036 0.0494
Echinococcus multilocularis bloom syndrome protein 0.0022 0.0559 0.0865
Plasmodium vivax acyl-CoA synthetase, putative 0.002 0.0468 0.4698
Schistosoma mansoni DNA helicase recq5 0.0022 0.0559 0.0865
Schistosoma mansoni apoferritin-2 0.0009 0.0036 0.0056
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.0426 0.5844
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0011 0.0137 0.2443
Plasmodium vivax ATP-dependent DNA helicase Q1, putative 0.0011 0.012 0.1204
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.1652 0.1888
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0026 0.0728 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.0728 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0026 0.0728 1
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0975 0.1114
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0011 0.0137 0.1372
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0026 0.0728 1
Brugia malayi Bloom's syndrome protein homolog 0.0022 0.0559 0.0639
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0033 0.0996 0.1539
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0079 0.28 0.4328
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0011 0.012 0.1204
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0996 0.1539
Schistosoma mansoni hypothetical protein 0.0171 0.6468 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0079 0.28 0.4328
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0996 0.1539
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0229 0.8749 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0137 0.0156
Onchocerca volvulus 0.0026 0.0728 0.0728
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0026 0.0728 1
Mycobacterium tuberculosis Bacterioferritin BfrB 0.0009 0.0036 0.0494
Loa Loa (eye worm) hypothetical protein 0.0032 0.0975 0.1114
Loa Loa (eye worm) RecQ helicase 0.0022 0.0559 0.0639
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0022 0.0559 0.0865
Entamoeba histolytica hypothetical protein 0.0079 0.28 1
Brugia malayi Pre-SET motif family protein 0.0033 0.0996 0.1138
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0022 0.0559 0.0639
Schistosoma mansoni hypothetical protein 0.0171 0.6468 1
Schistosoma mansoni hypothetical protein 0.0032 0.0975 0.1507
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0102 0.3734 0.4268
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.0728 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0033 0.0996 0.1539
Schistosoma mansoni DNA helicase recq1 0.0022 0.0559 0.0865
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0026 0.0728 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0033 0.0996 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0728 0.0833
Loa Loa (eye worm) hypothetical protein 0.0026 0.0728 0.0833
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0022 0.0559 0.7678
Echinococcus granulosus ferritin 0.0009 0.0036 0.0056
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0975 0.1114
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1652 0.2554
Schistosoma mansoni ferritin light chain 0.0009 0.0036 0.0056
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.0426 0.5844
Schistosoma mansoni apoferritin-2 0.0009 0.0036 0.0056
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0102 0.3734 0.4268
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0022 0.0559 1
Trichomonas vaginalis DNA helicase recq, putative 0.0022 0.0559 0.0559
Mycobacterium ulcerans hypothetical protein 0.0026 0.0728 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.002 0.0468 0.6421
Giardia lamblia Sgs1 DNA helicase, putative 0.0022 0.0559 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0728 1
Echinococcus multilocularis expressed protein 0.0009 0.0036 0.0056
Echinococcus granulosus expressed protein 0.0009 0.0036 0.0056
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0022 0.0559 0.0639
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.0426 0.5844
Echinococcus multilocularis GPCR, family 2 0.0032 0.0975 0.1507
Schistosoma mansoni hypothetical protein 0.0032 0.0975 0.1507
Trichomonas vaginalis DNA helicase recq1, putative 0.0022 0.0559 0.0559
Echinococcus granulosus bloom syndrome protein 0.0022 0.0559 0.0865
Echinococcus multilocularis ferritin 0.0009 0.0036 0.0056
Loa Loa (eye worm) hypothetical protein 0.0033 0.0996 0.1138
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0022 0.0559 0.5617
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0026 0.0728 1
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0011 0.0137 0.2443
Mycobacterium tuberculosis Probable bacterioferritin BfrA 0.0009 0.0036 0.0494
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.0996 0.1539
Schistosoma mansoni ferritin 0.0009 0.0036 0.0056
Schistosoma mansoni hypothetical protein 0.0032 0.0975 0.1507
Trichomonas vaginalis DNA helicase recq, putative 0.0022 0.0559 0.0559
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0975 0.1507
Brugia malayi Pre-SET motif family protein 0.0229 0.8749 1
Echinococcus multilocularis geminin 0.0171 0.6468 1
Schistosoma mansoni hypothetical protein 0.007 0.2457 0.3799
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0975 0.1507
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0026 0.0728 1
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0022 0.0559 0.0865
Entamoeba histolytica hypothetical protein 0.0079 0.28 1
Entamoeba histolytica recQ family helicase, putative 0.0011 0.012 0.0428
Brugia malayi hypothetical protein 0.0079 0.28 0.32
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0022 0.0559 1
Trichomonas vaginalis ferritin, putative 0.0009 0.0036 0.0036
Entamoeba histolytica acyl-CoA synthetase, putative 0.0026 0.0728 0.2602
Mycobacterium ulcerans bacterioferritin BfrB 0.0009 0.0036 0.0494
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0975 0.1507
Schistosoma mansoni hypothetical protein 0.0032 0.0975 0.1507
Loa Loa (eye worm) hypothetical protein 0.002 0.0468 0.0535
Echinococcus granulosus GPCR family 2 0.0032 0.0975 0.1507
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.0009 0.0036 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1652 0.2554
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1652 0.2554
Brugia malayi Calcitonin receptor-like protein seb-1 0.0102 0.3734 0.4268
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0728 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0026 0.0728 0.2602
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0728 0.0833
Onchocerca volvulus 0.0033 0.0996 0.0996
Schistosoma mansoni ferritin 0.0009 0.0036 0.0056
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0011 0.0137 0.1372
Schistosoma mansoni hypothetical protein 0.0079 0.28 0.4328
Entamoeba histolytica recQ family helicase, putative 0.0022 0.0559 0.1998
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.002 0.0468 0.6421
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0728 0.0833
Loa Loa (eye worm) hypothetical protein 0.007 0.2457 0.2808

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.