Detailed information for compound 1857512

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 248.279 | Formula: C16H12N2O
  • H donors: 1 H acceptors: 2 LogP: 4.03 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O/N=C(/c1nccc2c1cccc2)\c1ccccc1
  • InChi: 1S/C16H12N2O/c19-18-15(13-7-2-1-3-8-13)16-14-9-5-4-6-12(14)10-11-17-16/h1-11,19H/b18-15+
  • InChiKey: DFSDPCZRFZIRHR-OBGWFSINSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, 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
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase 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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi exodeoxyribonuclease III family protein 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 mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Entamoeba histolytica exodeoxyribonuclease III, putative 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, 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
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 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
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma cruzi apurinic/apyrimidinic 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
Trypanosoma brucei 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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis ap endonuclease, putative 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
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 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
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 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
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein 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
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein 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
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.003 0.0063 0.0045
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0207 0.0189
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0018 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0294 0.1595 1
Echinococcus multilocularis acetylcholinesterase 0.174 1 1
Loa Loa (eye worm) hypothetical protein 0.0294 0.1595 0.158
Echinococcus multilocularis acetylcholinesterase 0.174 1 1
Brugia malayi Carboxylesterase family protein 0.0294 0.1595 0.1595
Loa Loa (eye worm) hypothetical protein 0.174 1 1
Onchocerca volvulus 0.0294 0.1595 0.5
Brugia malayi hypothetical protein 0.0294 0.1595 0.1595
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0294 0.1595 0.158
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0063 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0018 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0063 1
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0063 1
Brugia malayi Carboxylesterase family protein 0.0294 0.1595 0.1595
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0207 0.0189
Trichomonas vaginalis spcc417.12 protein, putative 0.0294 0.1595 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0294 0.1595 0.158
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0207 0.0189
Echinococcus granulosus carboxylesterase 5A 0.174 1 1
Echinococcus granulosus neuroligin 0.0294 0.1595 0.158
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0294 0.1595 0.158
Schistosoma mansoni gliotactin 0.0294 0.1595 0.158
Leishmania major hypothetical protein, conserved 0.003 0.0063 1
Loa Loa (eye worm) carboxylesterase 0.0294 0.1595 0.158
Onchocerca volvulus 0.0294 0.1595 0.5
Brugia malayi Carboxylesterase family protein 0.0294 0.1595 0.1595
Loa Loa (eye worm) hypothetical protein 0.0294 0.1595 0.158
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0294 0.1595 1
Loa Loa (eye worm) hypothetical protein 0.0294 0.1595 0.158
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0294 0.1595 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0063 1
Loa Loa (eye worm) hypothetical protein 0.0294 0.1595 0.158
Loa Loa (eye worm) hypothetical protein 0.174 1 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0018 0.5
Brugia malayi Carboxylesterase family protein 0.0294 0.1595 0.1595
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0207 0.0189
Loa Loa (eye worm) hypothetical protein 0.0294 0.1595 0.158
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0207 0.0189
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.174 1 1
Loa Loa (eye worm) carboxylesterase 0.0294 0.1595 0.158
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0018 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.174 1 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0294 0.1595 0.158
Echinococcus granulosus acetylcholinesterase 0.174 1 1
Onchocerca volvulus 0.0294 0.1595 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0207 0.0189
Mycobacterium tuberculosis Carboxylesterase LipT 0.0294 0.1595 1
Brugia malayi hypothetical protein 0.003 0.0063 0.0063
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0063 1
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0018 0.0018
Echinococcus multilocularis carboxylesterase 5A 0.174 1 1
Loa Loa (eye worm) carboxylesterase 0.174 1 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0294 0.1595 0.158
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0207 0.0189
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0063 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0207 0.0207
Echinococcus granulosus BC026374 protein S09 family 0.0294 0.1595 0.158
Echinococcus granulosus para nitrobenzyl esterase 0.0294 0.1595 0.158
Onchocerca volvulus 0.0294 0.1595 0.5
Schistosoma mansoni neuroligin 3 (S09 family) 0.0294 0.1595 0.158
Mycobacterium ulcerans carboxylesterase, LipT 0.0294 0.1595 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0294 0.1595 0.158
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0294 0.1595 0.158
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0207 0.0189
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0063 1
Echinococcus multilocularis neuroligin 0.0294 0.1595 0.158
Onchocerca volvulus 0.0294 0.1595 0.5
Schistosoma mansoni acetylcholinesterase 0.0294 0.1595 0.158
Brugia malayi Carboxylesterase family protein 0.174 1 1
Loa Loa (eye worm) hypothetical protein 0.0294 0.1595 0.158
Loa Loa (eye worm) hypothetical protein 0.0294 0.1595 0.158
Echinococcus granulosus acetylcholinesterase 0.174 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0294 0.1595 0.158

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.7783 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 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) 11.2202 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 (functional) 11.9173 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) 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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