Detailed information for compound 1344312

Basic information

Technical information
  • TDR Targets ID: 1344312
  • Name: 2-amino-1-(4-methylphenyl)-6-oxo-4-phenylpyri dine-3,5-dicarbonitrile
  • MW: 326.351 | Formula: C20H14N4O
  • H donors: 1 H acceptors: 3 LogP: 2.93 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1c(c2ccccc2)c(C#N)c(=O)n(c1N)c1ccc(cc1)C
  • InChi: 1S/C20H14N4O/c1-13-7-9-15(10-8-13)24-19(23)16(11-21)18(17(12-22)20(24)25)14-5-3-2-4-6-14/h2-10H,23H2,1H3
  • InChiKey: DWDWEGGEKMILES-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-amino-1-(4-methylphenyl)-6-oxo-4-phenyl-pyridine-3,5-dicarbonitrile
  • 2-amino-6-keto-1-(4-methylphenyl)-4-phenyl-dinicotinonitrile
  • SMR000162699
  • ZINC00343710
  • AD-193/42475505
  • 6-amino-1-(4-methylphenyl)-2-oxo-4-phenyl-1,2-dihydro-3,5-pyridinedicarbonitrile
  • MLS000537602

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
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
Echinococcus multilocularis dna polymerase kappa 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 1 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 1 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.9179 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 1 1
Echinococcus granulosus dna polymerase kappa 0.0023 1 1
Trypanosoma brucei unspecified product 0.0023 1 1
Leishmania major DNA polymerase kappa, putative 0.0023 1 1
Brugia malayi ImpB/MucB/SamB family protein 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.9179 0.9179
Leishmania major DNA polymerase eta, putative 0.0023 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.9179 0.5
Echinococcus granulosus dna polymerase eta 0.0023 1 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 1 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.9179 0.5
Giardia lamblia DINP protein human, muc B family 0.0023 1 1
Echinococcus multilocularis dna polymerase eta 0.0023 1 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 1 1
Schistosoma mansoni DNA polymerase eta 0.0023 1 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Loa Loa (eye worm) hypothetical protein 0.0023 1 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 1 1
Toxoplasma gondii exonuclease III APE 0.0023 0.9179 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.9179 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 1 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 1 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 1 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 1 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 1 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) > 112.219 um PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)] ChEMBL. No reference
Potency (functional) 0.0447 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.631 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (binding) 35.4813 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 50.1187 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
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] 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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