Detailed information for compound 1433939

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 422.495 | Formula: C24H27FN4O2
  • H donors: 1 H acceptors: 2 LogP: 3.43 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)F)CCOc1ccccc1
  • InChi: 1S/C24H27FN4O2/c25-20-8-6-19(7-9-20)18-28-15-11-21(12-16-28)29-23(10-14-26-29)27-24(30)13-17-31-22-4-2-1-3-5-22/h1-10,14,21H,11-13,15-18H2,(H,27,30)
  • InChiKey: ZWAFBLJROMDYGK-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 lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Schistosoma mansoni ap 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
Brugia malayi exodeoxyribonuclease III family 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
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein 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
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 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
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
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein 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
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) 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
Theileria parva hypothetical 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
Loa Loa (eye worm) exodeoxyribonuclease III family protein 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
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 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 major apurinic/apyrimidinic endonuclease-redox 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
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Cryptosporidium parvum conserved hypothetical protein 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
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Plasmodium falciparum 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 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
Trypanosoma brucei gambiense 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
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.5301 0.6575
Brugia malayi Latrophilin receptor protein 2 0.0019 0.2097 0.2601
Echinococcus multilocularis GPCR, family 2 0.0019 0.2097 0.4509
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.2628 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.2628 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0474 0.1806
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.8063 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0474 0.1806
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.2628 1
Trichomonas vaginalis helicase, putative 0.0008 0.0474 0.1806
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.2628 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.2628 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0056 0.0056
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0871 0.108
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.0584 0.1257
Schistosoma mansoni ap endonuclease 0.0023 0.2628 0.2628
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.2628 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.2628 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.2628 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.4363 0.5411
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.2097 0.4509
Schistosoma mansoni cpg binding protein 0.0037 0.465 0.465
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0474 0.1806
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.2097 0.2601
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.2097 0.4509
Schistosoma mansoni cpg binding protein 0.0035 0.4363 0.4363
Echinococcus granulosus cpg binding protein 0.0037 0.465 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.2628 0.5651
Schistosoma mansoni hypothetical protein 0.0019 0.2097 0.2097
Loa Loa (eye worm) hypothetical protein 0.0019 0.2097 0.2601
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0584 0.0584
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.8861 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.5301 0.6575
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0891 0.1916
Loa Loa (eye worm) hypothetical protein 0.006 0.8063 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0474 0.1806
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0584 0.1257
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.2628 0.5
Echinococcus granulosus GPCR family 2 0.0019 0.2097 0.4509
Brugia malayi CXXC zinc finger family protein 0.0035 0.4363 0.5411
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.2628 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0474 0.1806
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.2628 0.3259
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.8063 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.2097 0.4509
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.2097 0.2601
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0474 0.1806
Schistosoma mansoni hypothetical protein 0.0019 0.2097 0.2097
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0891 0.1105
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0891 0.1916
Onchocerca volvulus 0.0035 0.4363 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.2628 0.3259
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0474 0.1806
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0584 0.1257
Schistosoma mansoni hypothetical protein 0.0019 0.2097 0.2097
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0474 0.1806
Echinococcus multilocularis cpg binding protein 0.0037 0.465 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0474 0.1806
Schistosoma mansoni ap endonuclease 0.0023 0.2628 0.2628
Toxoplasma gondii exonuclease III APE 0.0023 0.2628 0.2966
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.2628 0.5651
Schistosoma mansoni hypothetical protein 0.0019 0.2097 0.2097
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0474 0.1806
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0474 0.1806
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.2097 0.4509
Schistosoma mansoni cpg binding protein 0.0037 0.465 0.465
Schistosoma mansoni hypothetical protein 0.0041 0.5301 0.5301
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0474 0.1806
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0474 0.1806
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.8063 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.2628 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0474 0.1806
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.0584 0.1257
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.2628 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.2628 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0474 0.1806
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0474 0.1806
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.2628 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0474 0.1806

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.7686 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 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) 56.2341 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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.

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