Detailed information for compound 1541092

Basic information

Technical information
  • TDR Targets ID: 1541092
  • Name: N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl ]-2-[3-oxo-1-[(4-phenylphenyl)methyl]piperazi n-2-yl]acetamide
  • MW: 448.58 | Formula: C25H28N4O2S
  • H donors: 1 H acceptors: 3 LogP: 2.93 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1NCCN(C1CC(=O)N(Cc1scc(n1)C)C)Cc1ccc(cc1)c1ccccc1
  • InChi: 1S/C25H28N4O2S/c1-18-17-32-23(27-18)16-28(2)24(30)14-22-25(31)26-12-13-29(22)15-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,17,22H,12-16H2,1-2H3,(H,26,31)
  • InChiKey: PWNNLCYMENITFW-UHFFFAOYSA-N  

Network

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Synonyms

  • N-methyl-N-[(4-methylthiazol-2-yl)methyl]-2-[3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]acetamide
  • N-methyl-N-[(4-methyl-2-thiazolyl)methyl]-2-[3-oxo-1-[(4-phenylphenyl)methyl]-2-piperazinyl]acetamide
  • 2-[3-keto-1-(4-phenylbenzyl)piperazin-2-yl]-N-methyl-N-[(4-methylthiazol-2-yl)methyl]acetamide
  • N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-[3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]ethanamide
  • 2-[1-(biphenyl-4-ylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
  • MLS000734683
  • SMR000317886

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

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
Giardia lamblia Endonuclease/Exonuclease/phosphatase 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
Plasmodium berghei 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
Trypanosoma cruzi 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
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 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
Wolbachia endosymbiont of Brugia malayi exonuclease III 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
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
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative 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
Toxoplasma gondii exonuclease III APE 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
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
Cryptosporidium parvum conserved 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
Treponema pallidum exodeoxyribonuclease (exoA) 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
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical 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
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
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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 donovani apurinic/apyrimidinic endonuclease-redox protein 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
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 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 japonicum ko:K10771 AP endonuclease 1, 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

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 granulosus dihydropyrimidine dehydrogenase NADP 0.0196 0.3615 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0196 0.3615 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0196 0.3615 1
Entamoeba histolytica hypothetical protein 0.0038 0.031 0.0858
Loa Loa (eye worm) hypothetical protein 0.01 0.162 0.7605
Schistosoma mansoni hypothetical protein 0.0038 0.031 0.031
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.0501 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.01 0.162 0.162
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.0501 1 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0196 0.3615 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.0957 0.4493
Brugia malayi MH2 domain containing protein 0.0125 0.2131 0.2131
Brugia malayi hypothetical protein 0.0038 0.031 0.031
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0 0.5
Schistosoma mansoni hypothetical protein 0.0032 0.0188 0.0188
Echinococcus granulosus GPCR family 2 0.0032 0.0188 0.052
Schistosoma mansoni hypothetical protein 0.0068 0.0957 0.0957
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0196 0.3615 1
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.0501 1 1
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.031 0.031
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0188 0.052
Entamoeba histolytica hypothetical protein 0.0038 0.031 0.0858
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0196 0.3615 0.3615
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0501 1 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0501 1 1
Schistosoma mansoni hypothetical protein 0.0032 0.0188 0.0188
Brugia malayi latrophilin 2 splice variant baaae 0.0068 0.0957 0.0957
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0196 0.3615 1
Schistosoma mansoni hypothetical protein 0.0032 0.0188 0.0188
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0188 0.0882
Loa Loa (eye worm) hypothetical protein 0.0032 0.0188 0.0882
Plasmodium falciparum dihydroorotate dehydrogenase 0.0501 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.031 0.0858
Brugia malayi Zinc finger, C2H2 type family protein 0.0196 0.3615 0.3615
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.0501 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.031 0.0858
Loa Loa (eye worm) MH2 domain-containing protein 0.0125 0.2131 1
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.0501 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0196 0.3615 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0188 0.052
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0196 0.3615 1
Entamoeba histolytica hypothetical protein 0.0038 0.031 0.0858
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0196 0.3615 1
Schistosoma mansoni hypothetical protein 0.0032 0.0188 0.0188
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0188 0.0188
Loa Loa (eye worm) pigment dispersing factor receptor c 0.01 0.162 0.7605
Entamoeba histolytica hypothetical protein 0.0038 0.031 0.0858
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.0501 1 1
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0501 1 1
Echinococcus multilocularis GPCR, family 2 0.0032 0.0188 0.052
Leishmania major dihydroorotate dehydrogenase 0.0501 1 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0188 0.052
Schistosoma mansoni dihydroorotate dehydrogenase 0.0501 1 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0501 1 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0188 0.052
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0196 0.3615 1
Loa Loa (eye worm) transcription factor SMAD2 0.0125 0.2131 1
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.0501 1 1
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0188 0.0188
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.01 0.162 0.162
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0196 0.3615 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.2387 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (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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