Detailed information for compound 1758399

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.46 | Formula: C23H23N5O3
  • H donors: 1 H acceptors: 4 LogP: 2.69 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1N1CCN(CC1)C(=O)Cn1ncc2c(c1O)nc1c2cccc1
  • InChi: 1S/C23H23N5O3/c1-31-20-9-5-4-8-19(20)26-10-12-27(13-11-26)21(29)15-28-23(30)22-17(14-24-28)16-6-2-3-7-18(16)25-22/h2-9,14,30H,10-13,15H2,1H3
  • InChiKey: YQCDNPQTPNFVCX-UHFFFAOYSA-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 lamin A/C Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Cryptosporidium parvum conserved hypothetical 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
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni ap 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
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, 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
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 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
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease 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
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Entamoeba histolytica exodeoxyribonuclease III, putative 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein 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 granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Trichomonas vaginalis ap endonuclease, putative 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 mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 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
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma congolense apurinic/apyrimidinic endonuclease, 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
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein 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
Loa Loa (eye worm) exodeoxyribonuclease III family protein 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
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
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
Brugia malayi hypothetical protein 0.003 0.4283 0.3431
Mycobacterium ulcerans polyketide synthase 0.0029 0.3995 0.4065
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.2507 0.261
Loa Loa (eye worm) hypothetical protein 0.0015 0.0763 0.0478
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.4283 1
Onchocerca volvulus Fatty acid synthase homolog 0.0053 0.9378 1
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0021 0.2106 0.288
Onchocerca volvulus 0.0033 0.4772 0.2092
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0029 0.3995 0.5463
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.4283 1
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0028 0.3789 0.5182
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.4283 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0031 0.4411 0.481
Echinococcus multilocularis musashi 0.0033 0.4772 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.2507 0.5
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0024 0.2877 0.2064
Brugia malayi hypothetical protein 0.002 0.1804 0.0582
Brugia malayi intermediate filament protein 0.0033 0.4772 0.3993
Loa Loa (eye worm) hypothetical protein 0.0016 0.1046 0.0823
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0031 0.4411 0.481
Mycobacterium ulcerans Type I modular polyketide synthase 0.0029 0.3995 0.4065
Mycobacterium ulcerans thioesterase 0.0024 0.2877 0.2064
Toxoplasma gondii exonuclease III APE 0.0023 0.2507 0.4901
Brugia malayi AMP-binding enzyme family protein 0.0027 0.3554 0.2593
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.2507 0.1403
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.2507 0.5
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0019 0.1639 0.2574
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.2507 0.4789
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.2507 0.4789
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.4283 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0763 0.0478
Mycobacterium tuberculosis Probable thioesterase TesA 0.0024 0.2877 0.3934
Mycobacterium leprae Probable polyketide synthase Pks1 0.0031 0.4411 0.481
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.4283 1
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0044 0.7312 1
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0029 0.3995 0.31
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.4772 0.3993
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.1297 0.1131
Mycobacterium ulcerans polyketide synthase 0.0031 0.4411 0.481
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.2507 0.5
Echinococcus multilocularis lamin dm0 0.0033 0.4772 1
Leishmania major hypothetical protein, conserved 0.003 0.4283 1
Echinococcus granulosus lamin dm0 0.0033 0.4772 1
Schistosoma mansoni lamin 0.0033 0.4772 1
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0027 0.3554 0.4861
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.4283 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0029 0.3995 0.4065
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.2507 0.5
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0016 0.09 0.1091
Schistosoma mansoni ap endonuclease 0.0023 0.2507 0.4789
Loa Loa (eye worm) hypothetical protein 0.0049 0.8555 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.4772 0.5377
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0023 0.2684 0.172
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.2507 0.3429
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.4283 0.9657
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0031 0.4411 0.481
Schistosoma mansoni intermediate filament proteins 0.0033 0.4772 1
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0044 0.7312 1
Loa Loa (eye worm) hypothetical protein 0.003 0.4283 0.478
Loa Loa (eye worm) hypothetical protein 0.0033 0.4772 0.5377
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.2507 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0031 0.4411 0.6033
Loa Loa (eye worm) hypothetical protein 0.0032 0.4635 0.521
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0027 0.3554 0.3889
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0029 0.3995 0.5463
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.2507 0.5
Mycobacterium ulcerans thioesterase TesA 0.0024 0.2877 0.2064
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0023 0.2684 0.172
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0031 0.4411 0.6033
Loa Loa (eye worm) fatty acid synthase 0.0029 0.3905 0.4318
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0024 0.2773 0.3792
Loa Loa (eye worm) hypothetical protein 0.0016 0.09 0.0645
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0029 0.3995 0.4065
Schistosoma mansoni lamin 0.0033 0.4772 1
Loa Loa (eye worm) intermediate filament protein 0.0033 0.4772 0.5377
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0016 0.09 0.1091
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0031 0.4411 0.481
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.2507 0.139
Echinococcus multilocularis lamin 0.0033 0.4772 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0031 0.4411 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0029 0.3995 0.4065
Mycobacterium ulcerans polyketide synthase Pks13 0.0044 0.7312 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0023 0.2684 0.172
Onchocerca volvulus 0.0033 0.4772 0.2092
Echinococcus granulosus intermediate filament protein 0.0033 0.4772 1
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0031 0.4411 0.6033
Onchocerca volvulus 0.0051 0.8961 0.9285
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0028 0.3789 0.5182
Echinococcus granulosus lamin 0.0033 0.4772 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0021 0.2062 0.3708
Mycobacterium ulcerans Type I modular polyketide synthase 0.0029 0.3995 0.4065
Mycobacterium leprae Polyketide synthase Pks13 0.0044 0.7312 1
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0017 0.1101 0.1505
Schistosoma mansoni ap endonuclease 0.0023 0.2507 0.4789
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0029 0.3995 0.4065
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0029 0.3995 0.5463

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1889 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.3981 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 4.4668 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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

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.

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