Detailed information for compound 1183826

Basic information

Technical information
  • TDR Targets ID: 1183826
  • Name: [2-(3,4-difluorophenyl)-2-oxoethyl] 5-methylp yrazine-2-carboxylate
  • MW: 292.238 | Formula: C14H10F2N2O3
  • H donors: 0 H acceptors: 4 LogP: 1.98 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ncc(nc1)C(=O)OCC(=O)c1ccc(c(c1)F)F
  • InChi: 1S/C14H10F2N2O3/c1-8-5-18-12(6-17-8)14(20)21-7-13(19)9-2-3-10(15)11(16)4-9/h2-6H,7H2,1H3
  • InChiKey: AMOQOONCLFAFEN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-(3,4-difluorophenyl)-2-oxo-ethyl] 5-methylpyrazine-2-carboxylate
  • 5-methyl-2-pyrazinecarboxylic acid [2-(3,4-difluorophenyl)-2-oxoethyl] ester
  • 5-methylpyrazinic acid [2-(3,4-difluorophenyl)-2-keto-ethyl] ester
  • ZINC06348444
  • T5518485

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis mucolipin 3 0.0137 0.3858 0.5951
Loa Loa (eye worm) hypothetical protein 0.0051 0.0849 0.1733
Brugia malayi hypothetical protein 0.0037 0.0389 0.0793
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0044 0.0623 0.0209
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0034 0.0283 1
Echinococcus granulosus inositol monophosphatase 1 0.0038 0.0423 0.0059
Brugia malayi latrophilin 2 splice variant baaae 0.0109 0.2891 0.5904
Brugia malayi Coelomocyte uptake defective protein 5 0.0137 0.3858 0.7879
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0148 0.4253 0.3999
Brugia malayi Calcitonin receptor-like protein seb-1 0.016 0.4651 0.9498
Echinococcus multilocularis inositol monophosphatase 1 0.0038 0.0423 0.0059
Schistosoma mansoni hypothetical protein 0.0109 0.2891 0.4292
Brugia malayi hypothetical protein 0.0167 0.4897 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.016 0.4651 0.9498
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0423 0.0423
Loa Loa (eye worm) latrophilin receptor protein 2 0.0051 0.0849 0.1733
Schistosoma mansoni inositol monophosphatase 0.0038 0.0423 0.0059
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.0423 0.5
Trichomonas vaginalis inositol monophosphatase, putative 0.0038 0.0423 0.5
Brugia malayi Inositol-1 0.0038 0.0423 0.0864
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0146 0.4193 0.6524
Toxoplasma gondii hypothetical protein 0.0051 0.0849 1
Schistosoma mansoni hypothetical protein 0.0051 0.0849 0.0789
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0038 0.0423 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0146 0.4193 0.8562
Loa Loa (eye worm) hypothetical protein 0.016 0.4651 0.9498
Echinococcus multilocularis geminin 0.0205 0.6219 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0051 0.0851 0.1738
Schistosoma mansoni inositol monophosphatase 0.0038 0.0423 0.0059
Loa Loa (eye worm) mucolipin 1 0.0137 0.3858 0.7879
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0146 0.4193 0.6524
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0146 0.4193 0.6524
Echinococcus multilocularis GPCR, family 2 0.0051 0.0849 0.0789
Loa Loa (eye worm) inositol-1 0.0038 0.0423 0.0864
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0044 0.0623 0.0209
Brugia malayi Latrophilin receptor protein 2 0.0051 0.0849 0.1733
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0051 0.0849 0.0789
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0146 0.4193 0.6524
Entamoeba histolytica hypothetical protein 0.0037 0.0389 0.9182
Schistosoma mansoni hypothetical protein 0.0051 0.0849 0.0789
Loa Loa (eye worm) pigment dispersing factor receptor c 0.016 0.4651 0.9498
Schistosoma mansoni mucolipin 0.0137 0.3858 0.5951
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0146 0.4193 0.6524
Onchocerca volvulus 0.0167 0.4897 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0146 0.4193 0.8562
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0146 0.4193 0.6524
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0051 0.0849 0.0789
Brugia malayi Cytochrome P450 family protein 0.0051 0.0851 0.1738
Loa Loa (eye worm) hypothetical protein 0.0109 0.2891 0.5904
Schistosoma mansoni hypothetical protein 0.0051 0.0849 0.0789
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0044 0.0623 0.0209
Entamoeba histolytica hypothetical protein 0.0037 0.0389 0.9182
Echinococcus granulosus geminin 0.0205 0.6219 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.0423 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.6219 1
Mycobacterium ulcerans hypothetical protein 0.0165 0.4836 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0044 0.0623 0.0209
Entamoeba histolytica hypothetical protein 0.0037 0.0389 0.9182
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0148 0.4253 0.3999
Mycobacterium tuberculosis Conserved hypothetical protein 0.0165 0.4836 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0051 0.0849 0.1733
Echinococcus granulosus mucolipin 3 0.0137 0.3858 0.5951
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0148 0.4253 0.4253
Schistosoma mansoni hypothetical protein 0.0051 0.0849 0.0789
Loa Loa (eye worm) hypothetical protein 0.0167 0.4897 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0051 0.0849 0.0789
Echinococcus granulosus GPCR family 2 0.0051 0.0849 0.0789
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0038 0.0423 1
Schistosoma mansoni mucolipin 0.0125 0.346 0.5267
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0038 0.0423 0.0875
Entamoeba histolytica hypothetical protein 0.0037 0.0389 0.9182
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0034 0.0283 0.0586
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0051 0.0849 0.0789
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0054 0.0959 0.0559
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0146 0.4193 0.6524
Schistosoma mansoni hypothetical protein 0.0205 0.6219 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.2995 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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