Detailed information for compound 1315991

Basic information

Technical information
  • TDR Targets ID: 1315991
  • Name: 4-[4-methyl-1-[(4-nitrophenyl)methoxy]pentan- 2-yl]-1-[4-(trifluoromethyl)benzoyl]-1,4-diaz epan-5-one
  • MW: 521.529 | Formula: C26H30F3N3O5
  • H donors: 0 H acceptors: 4 LogP: 4.4 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(CC(N1CCN(CCC1=O)C(=O)c1ccc(cc1)C(F)(F)F)COCc1ccc(cc1)[N+](=O)[O-])C
  • InChi: 1S/C26H30F3N3O5/c1-18(2)15-23(17-37-16-19-3-9-22(10-4-19)32(35)36)31-14-13-30(12-11-24(31)33)25(34)20-5-7-21(8-6-20)26(27,28)29/h3-10,18,23H,11-17H2,1-2H3
  • InChiKey: NTGDSKCDQTYNBT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[3-methyl-1-[(4-nitrophenyl)methoxymethyl]butyl]-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
  • 4-[3-methyl-1-[(4-nitrophenyl)methoxymethyl]butyl]-1-[oxo-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
  • 4-[3-methyl-1-[(4-nitrobenzyl)oxymethyl]butyl]-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
  • 4-[4-methyl-1-[(4-nitrophenyl)methoxy]pentan-2-yl]-1-[4-(trifluoromethyl)phenyl]carbonyl-1,4-diazepan-5-one
  • MLS000518525
  • SMR000462400

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Giardia lamblia Endonuclease/Exonuclease/phosphatase 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) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum ko:K10771 AP endonuclease 1, 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
Neospora caninum hypothetical protein 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
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 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
Wolbachia endosymbiont of Brugia malayi exonuclease III 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
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
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
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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
Trypanosoma cruzi 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
Brugia malayi 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
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Schistosoma mansoni ap endonuclease 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
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 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
Toxoplasma gondii exonuclease III APE 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
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative 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
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 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
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
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Leishmania major apurinic/apyrimidinic endonuclease-redox 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
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni neutral sphingomyelinase 0.012 0.6433 1
Echinococcus multilocularis neutral sphingomyelinase 0.012 0.6433 0.6433
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0026 0.0949 0.5
Echinococcus granulosus muscleblind protein 0.018 1 1
Schistosoma mansoni hypothetical protein 0.0019 0.0518 0.0805
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2936 0.2551
Toxoplasma gondii exonuclease III APE 0.0026 0.0949 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.0026 0.0949 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0026 0.0949 0.5
Echinococcus multilocularis GPCR, family 2 0.0019 0.0518 0.0518
Loa Loa (eye worm) hypothetical protein 0.0041 0.1817 0.137
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0026 0.0949 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.7871 0.7755
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0026 0.0949 0.5
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0026 0.0949 0.0949
Brugia malayi MH2 domain containing protein 0.0144 0.7871 0.7755
Echinococcus multilocularis muscleblind protein 1 0.018 1 1
Schistosoma mansoni hypothetical protein 0.0041 0.1817 0.2824
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0518 0.0518
Schistosoma mansoni hypothetical protein 0.0019 0.0518 0.0805
Echinococcus multilocularis muscleblind protein 0.018 1 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0026 0.0949 1
Echinococcus multilocularis expressed conserved protein 0.0111 0.5947 0.5947
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0026 0.0949 0.5
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Schistosoma mansoni hypothetical protein 0.0019 0.0518 0.0805
Onchocerca volvulus Putative neutral sphingomyelinase 0.012 0.6433 0.5
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0026 0.0949 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0518 0.0518
Loa Loa (eye worm) hypothetical protein 0.012 0.6433 0.6238
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0026 0.0949 0.0455
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0026 0.0949 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.2936 0.2551
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0026 0.0949 0.0949
Brugia malayi exodeoxyribonuclease III family protein 0.0026 0.0949 0.0455
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0026 0.0949 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.7871 0.7755
Schistosoma mansoni ap endonuclease 0.0026 0.0949 0.1475
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0518 0.0518
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2936 0.2551
Trichomonas vaginalis ap endonuclease, putative 0.0026 0.0949 1
Schistosoma mansoni ap endonuclease 0.0026 0.0949 0.1475
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0026 0.0949 1
Brugia malayi Endonuclease/Exonuclease/phosphatase family protein 0.012 0.6433 0.6238
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1817 0.137
Echinococcus granulosus hypothetical protein 0.0111 0.5947 0.5947
Echinococcus granulosus GPCR family 2 0.0019 0.0518 0.0518
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0026 0.0949 1
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.001 0 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0026 0.0949 1
Echinococcus granulosus neutral sphingomyelinase 0.012 0.6433 0.6433
Echinococcus granulosus expressed conserved protein 0.0111 0.5947 0.5947
Echinococcus multilocularis conserved hypothetical protein 0.0111 0.5947 0.5947
Schistosoma mansoni hypothetical protein 0.0019 0.0518 0.0805
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0518 0.0518
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2936 0.2551

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7079 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) 3.1623 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.2753 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) 14.7157 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 (binding) = 17.7828 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
Potency (binding) 19.9526 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] 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) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 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) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.