Detailed information for compound 1440205

Basic information

Technical information
  • TDR Targets ID: 1440205
  • Name: N-(2-chloro-4-nitrophenyl)-2-pyrrolidin-1-yla cetamide
  • MW: 283.711 | Formula: C12H14ClN3O3
  • H donors: 1 H acceptors: 3 LogP: 2.11 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1Cl)[N+](=O)[O-])CN1CCCC1
  • InChi: 1S/C12H14ClN3O3/c13-10-7-9(16(18)19)3-4-11(10)14-12(17)8-15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2,(H,14,17)
  • InChiKey: TWENPZGOYZMQSG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(2-chloro-4-nitro-phenyl)-2-pyrrolidin-1-yl-acetamide
  • N-(2-chloro-4-nitrophenyl)-2-1-pyrrolidinylacetamide
  • N-(2-chloro-4-nitro-phenyl)-2-pyrrolidin-1-yl-ethanamide
  • T5318920
  • MLS001033464
  • SMR000385539

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Entamoeba histolytica exodeoxyribonuclease III, 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
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 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 knowlesi 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
Treponema pallidum exodeoxyribonuclease (exoA) 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
Schistosoma japonicum ko:K10772 AP endonuclease 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
Trypanosoma cruzi apurinic/apyrimidinic 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
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
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
Leishmania braziliensis 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
Trypanosoma brucei gambiense apurinic/apyrimidinic 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
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Cryptosporidium hominis 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 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
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
Toxoplasma gondii exonuclease III APE 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
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Plasmodium yoelii putative AP endonuclease-related 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) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi exodeoxyribonuclease III family protein 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
Cryptosporidium parvum conserved hypothetical 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
Loa Loa (eye worm) exodeoxyribonuclease III family protein 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
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
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
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease 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
Loa Loa (eye worm) hypothetical protein 0.0011 0.0176 0.0176
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0091 0.4801 0.4801
Brugia malayi Hexokinase family protein 0.0053 0.2629 0.2629
Echinococcus multilocularis thyroid hormone receptor alpha 0.0011 0.0176 0.0176
Loa Loa (eye worm) hypothetical protein 0.0035 0.1548 0.1548
Schistosoma mansoni ap endonuclease 0.0023 0.086 0.0903
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Schistosoma mansoni nuclear hormone receptor 0.0011 0.0176 0.0185
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.0212 0.0223
Loa Loa (eye worm) hypothetical protein 0.0011 0.0176 0.0176
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.1796 0.1796
Echinococcus granulosus ecdysone induced protein 78C 0.0011 0.0176 0.0176
Entamoeba histolytica hexokinase 2 0.0172 0.9517 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0176 0.0176
Trypanosoma cruzi hexokinase, putative 0.0172 0.9517 1
Brugia malayi nuclear receptor NHR-88 0.0011 0.0176 0.0176
Brugia malayi ecdysteroid receptor 0.0011 0.0176 0.0176
Plasmodium vivax hexokinase, putative 0.0172 0.9517 1
Echinococcus granulosus voltage gated potassium channel 0.0012 0.0212 0.0212
Echinococcus granulosus hexokinase 0.0172 0.9517 0.9517
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0012 0.0212 0.0212
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.0176 0.0185
Trypanosoma brucei hexokinase 0.0172 0.9517 1
Entamoeba histolytica hexokinase 1 0.0172 0.9517 1
Schistosoma mansoni ap endonuclease 0.0023 0.086 0.0903
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.086 0.086
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0011 0.0176 0.0176
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0176 0.0185
Echinococcus multilocularis jun protein 0.0091 0.4801 0.4801
Brugia malayi Hexokinase family protein 0.0172 0.9517 0.9517
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0176 0.0176
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0037 0.1701 1
Schistosoma mansoni voltage-gated potassium channel 0.0043 0.2065 0.2169
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.0176 0.0185
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0176 0.0176
Loa Loa (eye worm) hypothetical protein 0.0011 0.0176 0.0176
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.0176 0.0176
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0176 0.0176
Loa Loa (eye worm) hexokinase type II 0.0172 0.9517 0.9517
Onchocerca volvulus 0.0172 0.9517 1
Echinococcus granulosus FTZ F1 alpha 0.0011 0.0176 0.0176
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.086 0.5055
Loa Loa (eye worm) hypothetical protein 0.0011 0.0176 0.0176
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0011 0.0176 0.0176
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0011 0.0176 0.0176
Trypanosoma brucei hexokinase 0.0172 0.9517 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0011 0.0176 0.0176
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.1796 0.1887
Echinococcus granulosus hexokinase 0.0172 0.9517 0.9517
Loa Loa (eye worm) hypothetical protein 0.0011 0.0176 0.0176
Echinococcus granulosus jun protein 0.0091 0.4801 0.4801
Onchocerca volvulus 0.0172 0.9517 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0176 0.0176
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0176 0.0176
Schistosoma mansoni voltage-gated potassium channel 0.0043 0.2065 0.2169
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0011 0.0176 0.0176
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.0176 0.0185
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0011 0.0176 0.0176
Brugia malayi photoreceptor-specific nuclear receptor 0.0011 0.0176 0.0176
Toxoplasma gondii hexokinase 0.0172 0.9517 1
Brugia malayi hypothetical protein 0.0039 0.1796 0.1796
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0176 0.0176
Onchocerca volvulus Hexokinase homolog 0.0108 0.58 0.6021
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.1796 0.1796
Schistosoma mansoni jun-related protein 0.0074 0.3816 0.401
Loa Loa (eye worm) hypothetical protein 0.0055 0.2714 0.2714
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.086 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0011 0.0176 0.0176
Loa Loa (eye worm) hypothetical protein 0.0088 0.4657 0.4657
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0011 0.0176 0.0176
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0011 0.0176 0.0176
Brugia malayi hexokinase 0.0172 0.9517 0.9517
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.0176 0.0185
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0176 0.0185
Schistosoma mansoni hypothetical protein 0.0039 0.1796 0.1887
Onchocerca volvulus 0.0172 0.9517 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.2714 0.2714
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.086 0.5
Echinococcus multilocularis hexokinase 0.0172 0.9517 0.9517
Loa Loa (eye worm) hypothetical protein 0.0011 0.0176 0.0176
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0011 0.0176 0.0176
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.086 0.086
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0011 0.0176 0.0176
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0011 0.0176 0.0176
Trypanosoma brucei hexokinase, putative 0.0172 0.9517 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.004 0.1852 0.1852
Brugia malayi hypothetical protein 0.0071 0.3672 0.3672
Brugia malayi Hexokinase family protein 0.0108 0.58 0.58
Leishmania major hexokinase, putative 0.0172 0.9517 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0212 0.0212
Onchocerca volvulus 0.0108 0.58 0.6021
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.0212 0.0223
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.004 0.1852 0.1852
Brugia malayi hexokinase type II 0.0055 0.2714 0.2714
Echinococcus granulosus hexokinase type 2 0.0172 0.9517 0.9517
Loa Loa (eye worm) hexokinase 0.0172 0.9517 0.9517
Entamoeba histolytica hypothetical protein 0.0039 0.1796 0.1081
Echinococcus granulosus potassium voltage gated channel subfamily H 0.004 0.1852 0.1852
Plasmodium falciparum hexokinase 0.0172 0.9517 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0176 0.0176
Brugia malayi steroid hormone receptor 0.0011 0.0176 0.0176
Entamoeba histolytica hypothetical protein 0.0039 0.1796 0.1081
Brugia malayi Steroid receptor seven-up type 2 0.0011 0.0176 0.0176
Echinococcus multilocularis hexokinase 0.0172 0.9517 0.9517
Leishmania major hexokinase, putative 0.0172 0.9517 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0176 0.0176
Onchocerca volvulus 0.0071 0.3672 0.3743
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0011 0.0176 0.0176
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.0176 0.0185
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.004 0.1852 0.1852
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.0176 0.0185
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.086 0.086
Loa Loa (eye worm) hexokinase 0.0053 0.2629 0.2629
Entamoeba histolytica hypothetical protein 0.0039 0.1796 0.1081
Schistosoma mansoni hypothetical protein 0.0074 0.3816 0.401
Echinococcus multilocularis muscleblind protein 0.018 1 1
Echinococcus granulosus hexokinase 0.0172 0.9517 0.9517
Brugia malayi nuclear hormone receptor 0.0011 0.0176 0.0176
Echinococcus multilocularis muscleblind protein 1 0.018 1 1
Brugia malayi bZIP transcription factor family protein 0.0091 0.4801 0.4801
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0176 0.0176
Loa Loa (eye worm) hexokinase 0.0172 0.9517 0.9517
Echinococcus multilocularis ecdysone induced protein 78C 0.0011 0.0176 0.0176
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.086 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0011 0.0176 0.0176
Schistosoma mansoni hexokinase 0.0172 0.9517 1
Echinococcus granulosus muscleblind protein 0.018 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0011 0.0176 0.0176
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0176 0.0176
Echinococcus multilocularis voltage gated potassium channel 0.0012 0.0212 0.0212
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0012 0.0212 0.0212
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0012 0.0212 0.0212
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0011 0.0176 0.0176
Schistosoma mansoni coup transcription factor 0.0011 0.0176 0.0185
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.0176 0.0185
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0011 0.0176 0.0176
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0011 0.0176 0.0176
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0011 0.0176 0.0176
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.0176 0.0185
Echinococcus multilocularis hexokinase type 2 0.0172 0.9517 0.9517
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0011 0.0176 0.0176
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.086 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.086 0.5055
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0011 0.0176 0.0176
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0011 0.0176 0.0176
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0011 0.0176 0.0176
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.086 0.086
Entamoeba histolytica hypothetical protein 0.0039 0.1796 0.1081
Loa Loa (eye worm) hexokinase 0.0108 0.58 0.58
Echinococcus multilocularis FTZ F1 alpha 0.0011 0.0176 0.0176
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.0176 0.0185
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0091 0.4801 0.4801
Echinococcus multilocularis hexokinase 0.0172 0.9517 0.9517
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0037 0.1701 1
Loa Loa (eye worm) hypothetical protein 0.0117 0.6346 0.6346
Loa Loa (eye worm) hypothetical protein 0.0011 0.0176 0.0176
Treponema pallidum hexokinase (hxk) 0.0172 0.9517 1
Trypanosoma cruzi hexokinase, putative 0.0172 0.9517 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0011 0.0176 0.0176

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0224 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 8.9125 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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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