Detailed information for compound 1334255

Basic information

Technical information
  • TDR Targets ID: 1334255
  • Name: 3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N- pyridin-3-ylpropanamide
  • MW: 350.371 | Formula: C19H18N4O3
  • H donors: 2 H acceptors: 4 LogP: 0.6 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cccnc1)CCNC(=O)Cn1ccc2c(c1=O)cccc2
  • InChi: 1S/C19H18N4O3/c24-17(22-15-5-3-9-20-12-15)7-10-21-18(25)13-23-11-8-14-4-1-2-6-16(14)19(23)26/h1-6,8-9,11-12H,7,10,13H2,(H,21,25)(H,22,24)
  • InChiKey: BGKXRXGNCXSYDH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[[2-(1-oxo-2-isoquinolyl)acetyl]amino]-N-(3-pyridyl)propanamide
  • 3-[[1-oxo-2-(1-oxo-2-isoquinolyl)ethyl]amino]-N-(3-pyridyl)propanamide
  • 3-[[2-(1-keto-2-isoquinolyl)acetyl]amino]-N-(3-pyridyl)propionamide
  • 3-[2-(1-oxoisoquinolin-2-yl)ethanoylamino]-N-pyridin-3-yl-propanamide
  • MLS000086220
  • N~3~-[(1-oxoisoquinolin-2(1H)-yl)acetyl]-N~1~-pyridin-3-yl-beta-alaninamide
  • SMR000021729

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Treponema pallidum exodeoxyribonuclease (exoA) 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 berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein 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
Schistosoma japonicum ko:K10771 AP endonuclease 1, 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
Cryptosporidium parvum conserved 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
Neospora caninum hypothetical protein 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
Trichomonas vaginalis ap endonuclease, 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
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
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein 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
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein 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
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Schistosoma mansoni ap endonuclease 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
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 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 hominis dna-(apurinic or apyrimidinic site) lyase 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
Loa Loa (eye worm) exodeoxyribonuclease III family 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
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair 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
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative 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
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 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
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi ecdysteroid receptor 0.0039 0.4309 0.4309
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0039 0.4309 1
Echinococcus granulosus FTZ F1 alpha 0.0039 0.4309 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0039 0.4309 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.4309 0.4309
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0039 0.4309 0.4309
Schistosoma mansoni nuclear hormone receptor 0.0039 0.4309 0.876
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0039 0.4309 0.4309
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0039 0.4309 0.876
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0039 0.4309 0.4309
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0039 0.4309 1
Brugia malayi nuclear receptor NHR-88 0.0039 0.4309 0.4309
Schistosoma mansoni steroid hormone receptor ad4bp 0.0039 0.4309 0.876
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0039 0.4309 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0039 0.4309 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0039 0.4309 0.4309
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0039 0.4309 0.4309
Schistosoma mansoni coup transcription factor 0.0039 0.4309 0.876
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.4919 0.4919
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.4919 0.4919
Loa Loa (eye worm) hypothetical protein 0.0039 0.4309 0.4309
Echinococcus multilocularis thyroid hormone receptor alpha 0.0039 0.4309 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.4309 0.4309
Echinococcus multilocularis FTZ F1 alpha 0.0039 0.4309 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.4309 0.4309
Brugia malayi photoreceptor-specific nuclear receptor 0.0039 0.4309 0.4309
Brugia malayi steroid hormone receptor 0.0039 0.4309 0.4309
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0039 0.4309 0.4309
Schistosoma mansoni thyroid hormone receptor 0.0039 0.4309 0.876
Onchocerca volvulus Bile acid receptor homolog 0.0039 0.4309 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0039 0.4309 0.4309
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0039 0.4309 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0039 0.4309 0.4309
Loa Loa (eye worm) hypothetical protein 0.0039 0.4309 0.4309
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0039 0.4309 0.876
Onchocerca volvulus Protein ultraspiracle homolog 0.0039 0.4309 0.5
Schistosoma mansoni hypothetical protein 0.0041 0.4919 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0039 0.4309 1
Onchocerca volvulus 0.0039 0.4309 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0039 0.4309 0.4309
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0039 0.4309 0.4309
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0039 0.4309 0.4309
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0039 0.4309 0.4309
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0039 0.4309 0.4309
Schistosoma mansoni retinoic acid receptor RXR 0.0039 0.4309 0.876
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0039 0.4309 0.4309
Loa Loa (eye worm) steroid hormone receptor 0.0039 0.4309 0.4309
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0039 0.4309 0.4309
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0039 0.4309 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0039 0.4309 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0039 0.4309 0.4309
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0039 0.4309 0.4309
Loa Loa (eye worm) hypothetical protein 0.006 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0039 0.4309 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0039 0.4309 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0039 0.4309 0.4309
Loa Loa (eye worm) hypothetical protein 0.0039 0.4309 0.4309
Brugia malayi Nuclear hormone receptor-like 1 0.0039 0.4309 0.4309
Schistosoma mansoni thyroid hormone receptor 0.0039 0.4309 0.876
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0039 0.4309 0.876
Loa Loa (eye worm) hypothetical protein 0.0039 0.4309 0.4309
Schistosoma mansoni RAR-like nuclear receptor 0.0039 0.4309 0.876
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0039 0.4309 0.5
Brugia malayi nuclear hormone receptor 0.0039 0.4309 0.4309
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0039 0.4309 0.876
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0039 0.4309 0.876
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0039 0.4309 0.4309
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0039 0.4309 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.4309 0.4309
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0039 0.4309 0.4309
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0039 0.4309 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0039 0.4309 0.4309
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0039 0.4309 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0039 0.4309 0.876
Trichomonas vaginalis ap endonuclease, putative 0.0023 0 0.5
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0 0.5
Toxoplasma gondii exonuclease III APE 0.0023 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0039 0.4309 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7943 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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

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.