Detailed information for compound 1857626

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 456.488 | Formula: C24H28N2O7
  • H donors: 1 H acceptors: 4 LogP: 1.98 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCO/C(=C/1\C(=NC(=C(C1C(=O)OCC(=O)N1CCc2c1cccc2)C(=O)OCC)C)C)/O
  • InChi: 1S/C24H28N2O7/c1-5-31-22(28)19-14(3)25-15(4)20(23(29)32-6-2)21(19)24(30)33-13-18(27)26-12-11-16-9-7-8-10-17(16)26/h7-10,21,28H,5-6,11-13H2,1-4H3/b22-19+
  • InChiKey: JWAQORJPHTYIDD-ZBJSNUHESA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

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 ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative 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
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase 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
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease 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
Plasmodium yoelii putative AP endonuclease-related 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
Treponema pallidum exodeoxyribonuclease (exoA) 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
Wolbachia endosymbiont of Brugia malayi exonuclease III 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
Loa Loa (eye worm) exodeoxyribonuclease III family 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
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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
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
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
Cryptosporidium parvum conserved 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
Trypanosoma brucei 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
Schistosoma mansoni ap endonuclease 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
Schistosoma japonicum ko:K10771 AP endonuclease 1, 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
Leishmania major apurinic/apyrimidinic endonuclease-redox 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
Giardia lamblia Endonuclease/Exonuclease/phosphatase 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
Brugia malayi exodeoxyribonuclease III family 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
Schistosoma mansoni ap endonuclease 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
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 family S9 non peptidase ue (S09 family) 0.0062 0.0416 0.0416
Loa Loa (eye worm) hypothetical protein 0.037 0.3627 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.037 0.3627 1
Echinococcus multilocularis carboxylesterase 5A 0.037 0.3627 0.3627
Toxoplasma gondii exonuclease III APE 0.0023 0 0.5
Brugia malayi hypothetical protein 0.0062 0.0416 0.1146
Loa Loa (eye worm) hypothetical protein 0.0062 0.0416 0.1146
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0062 0.0416 1
Schistosoma mansoni gliotactin 0.0062 0.0416 0.1146
Loa Loa (eye worm) hypothetical protein 0.0062 0.0416 0.1146
Schistosoma mansoni acetylcholinesterase 0.0062 0.0416 0.1146
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0062 0.0416 0.1146
Echinococcus granulosus para nitrobenzyl esterase 0.0062 0.0416 0.1146
Mycobacterium tuberculosis Carboxylesterase LipT 0.0062 0.0416 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0062 0.0416 0.1146
Loa Loa (eye worm) carboxylesterase 0.037 0.3627 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0062 0.0416 1
Loa Loa (eye worm) carboxylesterase 0.0062 0.0416 0.1146
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0062 0.0416 0.1146
Loa Loa (eye worm) acetylcholinesterase 1 0.037 0.3627 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0062 0.0416 0.1146
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0 0.5
Echinococcus multilocularis neuroligin 0.0062 0.0416 0.0416
Loa Loa (eye worm) hypothetical protein 0.037 0.3627 1
Onchocerca volvulus 0.0062 0.0416 0.5
Brugia malayi Carboxylesterase family protein 0.037 0.3627 1
Onchocerca volvulus 0.0062 0.0416 0.5
Echinococcus granulosus acetylcholinesterase 0.037 0.3627 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0062 0.0416 1
Echinococcus granulosus BC026374 protein S09 family 0.0062 0.0416 0.1146
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0062 0.0416 0.1146
Loa Loa (eye worm) hypothetical protein 0.0062 0.0416 0.1146
Echinococcus granulosus neuroligin 0.0062 0.0416 0.1146
Echinococcus granulosus carboxylesterase 5A 0.037 0.3627 1
Brugia malayi Carboxylesterase family protein 0.0062 0.0416 0.1146
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0062 0.0416 0.1146
Onchocerca volvulus 0.0062 0.0416 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0 0.5
Loa Loa (eye worm) carboxylesterase 0.0062 0.0416 0.1146
Loa Loa (eye worm) hypothetical protein 0.0062 0.0416 0.1146
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0062 0.0416 1
Echinococcus granulosus acetylcholinesterase 0.037 0.3627 1
Brugia malayi Carboxylesterase family protein 0.0062 0.0416 0.1146
Onchocerca volvulus 0.0062 0.0416 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.037 0.3627 0.3627
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.037 0.3627 0.3627
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0 0.5
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0 0.5
Brugia malayi Carboxylesterase family protein 0.0062 0.0416 0.1146
Onchocerca volvulus 0.0062 0.0416 0.5
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0062 0.0416 0.1146
Loa Loa (eye worm) hypothetical protein 0.0062 0.0416 0.1146
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0 0.5
Echinococcus multilocularis para nitrobenzyl esterase 0.0062 0.0416 0.0416
Brugia malayi Carboxylesterase family protein 0.037 0.3627 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0062 0.0416 0.0416
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0062 0.0416 1
Brugia malayi Carboxylesterase family protein 0.0062 0.0416 0.1146
Schistosoma mansoni neuroligin 3 (S09 family) 0.0062 0.0416 0.1146

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5623 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 18.3564 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] 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) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 112.2018 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.

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