Detailed information for compound 1553035

Basic information

Technical information
  • TDR Targets ID: 1553035
  • Name: [4-(benzoyl)phenyl]methyl pyrazine-2-carboxyl ate
  • MW: 318.326 | Formula: C19H14N2O3
  • H donors: 0 H acceptors: 4 LogP: 2.8 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1)c1ccc(cc1)COC(=O)c1nccnc1
  • InChi: 1S/C19H14N2O3/c22-18(15-4-2-1-3-5-15)16-8-6-14(7-9-16)13-24-19(23)17-12-20-10-11-21-17/h1-12H,13H2
  • InChiKey: QYCBKWRPWTXJAL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-pyrazinecarboxylic acid [4-(oxo-phenylmethyl)phenyl]methyl ester
  • pyrazinic acid [4-(benzoyl)benzyl] ester
  • (4-phenylcarbonylphenyl)methyl pyrazine-2-carboxylate
  • ZINC02868300
  • MLS000672612
  • SMR000295477
  • 4-benzoylbenzyl 2-pyrazinecarboxylate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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 bromodomain containing protein 0.0063 0.2916 0.2916
Echinococcus granulosus tar DNA binding protein 0.0076 0.3807 0.3807
Trichomonas vaginalis histone deacetylase, putative 0.0062 0.2831 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.1158 0.3187
Plasmodium vivax histone deacetylase 1, putative 0.0062 0.2831 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.1539 0.3931
Echinococcus multilocularis histone deacetylase 3 0.0062 0.2831 0.2831
Echinococcus granulosus histone deacetylase 3 0.0062 0.2831 0.2831
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.006 0.2677 0.2677
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3807 0.3807
Brugia malayi Histone deacetylase 1 0.0062 0.2831 0.7173
Schistosoma mansoni hypothetical protein 0.0169 1 1
Schistosoma mansoni P2X receptor subunit 0.0068 0.3223 0.3223
Trypanosoma cruzi histone deacetylase 1, putative 0.0062 0.2831 1
Echinococcus granulosus inositol monophosphatase 1 0.0037 0.1158 0.1158
Trichomonas vaginalis histone deacetylase, putative 0.0062 0.2831 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0033 0.09 0.5
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.1158 0.3187
Loa Loa (eye worm) RNA binding protein 0.0076 0.3807 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0037 0.1158 0.5
Toxoplasma gondii histone deacetylase HDAC3 0.0062 0.2831 1
Schistosoma mansoni histone deacetylase 0.0062 0.2831 0.2831
Brugia malayi Bromodomain containing protein 0.0038 0.1249 0.2589
Brugia malayi Inositol-1 0.0037 0.1158 0.2325
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.1091 0.1091
Echinococcus granulosus p2X purinoceptor 4 0.0068 0.3223 0.3223
Loa Loa (eye worm) hypothetical protein 0.0025 0.0376 0.0817
Schistosoma mansoni P2X receptor subunit 0.0068 0.3223 0.3223
Schistosoma mansoni histone deacetylase 0.0062 0.2831 0.2831
Loa Loa (eye worm) hypothetical protein 0.0062 0.2831 0.7389
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0033 0.09 0.5
Schistosoma mansoni inositol monophosphatase 0.0037 0.1158 0.1158
Schistosoma mansoni P2X receptor subunit 0.0068 0.3223 0.3223
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0037 0.1158 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3807 0.3807
Echinococcus multilocularis inositol monophosphatase 1 0.0037 0.1158 0.1158
Giardia lamblia Histone deacetylase 0.0062 0.2831 0.5
Trypanosoma brucei histone deacetylase 1 0.0062 0.2831 1
Echinococcus multilocularis tar DNA binding protein 0.0076 0.3807 0.3807
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.3807 1
Echinococcus granulosus p2X purinoceptor 4 0.0068 0.3223 0.3223
Schistosoma mansoni hypothetical protein 0.0169 1 1
Schistosoma mansoni P2X receptor subunit 0.0068 0.3223 0.3223
Echinococcus multilocularis p2X purinoceptor 4 0.0068 0.3223 0.3223
Brugia malayi histone deacetylase 1 (HD1) 0.0062 0.2831 0.7173
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.006 0.2677 0.2677
Toxoplasma gondii histone deacetylase HDAC2 0.0062 0.2831 1
Schistosoma mansoni hypothetical protein 0.0021 0.0071 0.0071
Trichomonas vaginalis histone deacetylase, putative 0.0062 0.2831 1
Brugia malayi TAR-binding protein 0.0076 0.3807 1
Plasmodium falciparum histone deacetylase 1 0.0062 0.2831 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3807 0.3807
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.1158 0.3187
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0062 0.2831 1
Trichomonas vaginalis histone deacetylase, putative 0.0062 0.2831 1
Trichomonas vaginalis histone deacetylase, putative 0.0062 0.2831 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0037 0.1158 0.3187
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.3807 1
Echinococcus multilocularis p2X purinoceptor 4 0.0068 0.3223 0.3223
Loa Loa (eye worm) hypothetical protein 0.0041 0.1412 0.359
Loa Loa (eye worm) hypothetical protein 0.0038 0.1254 0.3168
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.1091 0.1091
Loa Loa (eye worm) histone deacetylase 3 0.0062 0.2831 0.7389
Loa Loa (eye worm) hypothetical protein 0.0071 0.3413 0.8945
Loa Loa (eye worm) inositol-1 0.0037 0.1158 0.2911
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3807 0.3807
Brugia malayi hypothetical protein 0.0025 0.0376 0.0057
Leishmania major histone deacetylase, putative 0.0062 0.2831 1
Loa Loa (eye worm) histone deacetylase 1 0.0062 0.2831 0.7389
Brugia malayi Bromodomain containing protein 0.0075 0.3698 0.9685
Trichomonas vaginalis histone deacetylase, putative 0.0062 0.2831 1
Leishmania major histone deacetylase, putative 0.0062 0.2831 1
Brugia malayi histone deacetylase 3 (HD3) 0.0062 0.2831 0.7173
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.1158 0.3187
Echinococcus multilocularis p2X purinoceptor 4 0.0068 0.3223 0.3223
Loa Loa (eye worm) TAR-binding protein 0.0076 0.3807 1
Entamoeba histolytica histone deacetylase, putative 0.0062 0.2831 1
Echinococcus multilocularis geminin 0.0169 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3807 0.3807
Schistosoma mansoni inositol monophosphatase 0.0037 0.1158 0.1158
Echinococcus granulosus p2X purinoceptor 4 0.0068 0.3223 0.3223
Echinococcus granulosus histone deacetylase 1 0.0062 0.2831 0.2831
Brugia malayi RNA binding protein 0.0076 0.3807 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0062 0.2831 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0062 0.2831 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0198 0.0198
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.0198 0.0198
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0062 0.2831 1
Echinococcus multilocularis histone deacetylase 1 0.0062 0.2831 0.2831
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.0198 0.0198

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.2753 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 10.4179 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) 23.9341 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] 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.

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