Detailed information for compound 1392098

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 475.464 | Formula: C23H24F3N5O3
  • H donors: 1 H acceptors: 2 LogP: 3.75 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1N1CCN(CC1)C(=O)c1cc2n(n1)C(CC(N2)c1ccco1)C(F)(F)F
  • InChi: 1S/C23H24F3N5O3/c1-33-19-6-3-2-5-17(19)29-8-10-30(11-9-29)22(32)16-14-21-27-15(18-7-4-12-34-18)13-20(23(24,25)26)31(21)28-16/h2-7,12,14-15,20,27H,8-11,13H2,1H3
  • InChiKey: HIBQPYNGDLRURH-UHFFFAOYSA-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 glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Theileria parva 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
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease 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
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Leishmania major apurinic/apyrimidinic endonuclease-redox 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
Schistosoma japonicum ko:K10771 AP endonuclease 1, 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
Trypanosoma cruzi apurinic/apyrimidinic 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
Neospora caninum hypothetical 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
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, 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
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Trypanosoma brucei apurinic/apyrimidinic endonuclease, 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
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Wolbachia endosymbiont of Brugia malayi exonuclease III 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
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
Trichomonas vaginalis ap 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
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
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
Leishmania infantum apurinic/apyrimidinic endonuclease-redox 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
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum ko:K10772 AP endonuclease 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 multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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
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 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum serine/threonine protein phosphatase 2B catalytic subunit A 0.0293 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1505 0.1505
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0622 0.0622
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0134 0.5
Toxoplasma gondii protein phosphatase 2B catalytic subunit, calcineurin family phosphatse superfamily protein 0.0293 1 1
Entamoeba histolytica calcineurin catalytic subunit A, putative 0.0293 1 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0134 0.0134
Loa Loa (eye worm) hypothetical protein 0.0293 1 1
Plasmodium vivax serine/threonine protein phosphatase 2B catalytic subunit A, putative 0.0293 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0134 0.5
Entamoeba histolytica calcineurin catalytic subunit A, putative 0.0293 1 1
Schistosoma mansoni protein phosphatase-2b 0.0293 1 1
Echinococcus granulosus serine:threonine protein phosphatase 2B 0.0293 1 1
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0134 0.0134
Trichomonas vaginalis set domain proteins, putative 0.0286 0.9762 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0622 0.0622
Entamoeba histolytica calcineurin catalytic subunit A, putative 0.0293 1 1
Plasmodium vivax SET domain protein, putative 0.0036 0.0622 0.0494
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0622 0.0622
Trypanosoma brucei protein phosphatase 2B, putative 0.0293 1 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8492 0.8492
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0622 0.0622
Trypanosoma cruzi serine/threonine protein phosphatase 2B catalytic subunit A2, putative 0.0293 1 1
Echinococcus multilocularis serine:threonine protein phosphatase 2B 0.0293 1 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0622 0.0494
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1505 0.1505
Entamoeba histolytica Ser/Thr protein phosphatase, putative 0.0293 1 1
Loa Loa (eye worm) hypothetical protein 0.0288 0.9849 0.9849
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.0134 0.5
Leishmania major serine/threonine protein phosphatase, putative 0.0293 1 1
Brugia malayi Pre-SET motif family protein 0.0036 0.0622 0.0622
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0573 0.0573
Schistosoma mansoni protein phosphatase-2b 0.0293 1 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0622 0.0622
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0622 0.0622
Trypanosoma cruzi serine/threonine protein phosphatase, putative 0.0293 1 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0134 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0622 0.0622
Loa Loa (eye worm) hypothetical protein 0.006 0.1505 0.1505
Entamoeba histolytica calcineurin catalytic subunit A, putative 0.0293 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1505 0.1505
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0134 0.0134
Leishmania major serine/threonine protein phosphatase 2B catalytic subunit A2, putative 0.0293 1 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0622 0.0622
Schistosoma mansoni hypothetical protein 0.0041 0.0808 0.0808
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0134 0.0134
Schistosoma mansoni ap endonuclease 0.0023 0.0134 0.0134
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0808 0.0808
Entamoeba histolytica Ser/Thr protein phosphatase, putative 0.0293 1 1
Brugia malayi Pre-SET motif family protein 0.0251 0.8492 0.8492
Echinococcus multilocularis serine:threonine protein phosphatase 2B 0.0293 1 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0134 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0808 0.0808
Schistosoma mansoni ap endonuclease 0.0023 0.0134 0.0134
Trypanosoma cruzi serine/threonine protein phosphatase, putative 0.0293 1 1
Echinococcus granulosus serine:threonine protein phosphatase 2B 0.0293 1 1
Onchocerca volvulus 0.0286 0.9762 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5012 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.3115 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) 4.1475 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) 8.9125 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 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) 44.6684 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 56.2341 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

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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