Detailed information for compound 1312963

Basic information

Technical information
  • TDR Targets ID: 1312963
  • Name: 3-[(4-chlorophenyl)methyl]-1-pyridin-4-ylpyrr olidine-2,5-dione
  • MW: 300.74 | Formula: C16H13ClN2O2
  • H donors: 0 H acceptors: 3 LogP: 2.25 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)CC1CC(=O)N(C1=O)c1ccncc1
  • InChi: 1S/C16H13ClN2O2/c17-13-3-1-11(2-4-13)9-12-10-15(20)19(16(12)21)14-5-7-18-8-6-14/h1-8,12H,9-10H2
  • InChiKey: DFNXVWCXNOEUPR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[(4-chlorophenyl)methyl]-1-(4-pyridyl)pyrrolidine-2,5-dione
  • 3-(4-chlorobenzyl)-1-(4-pyridyl)pyrrolidine-2,5-quinone
  • 3-[(4-chlorophenyl)methyl]-1-pyridin-4-yl-pyrrolidine-2,5-dione
  • MLS000527837
  • SMR000120411
  • 3-(4-Chloro-benzyl)-1-pyridin-4-yl-pyrrolidine-2,5-dione
  • BAS 07869311

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0418 0.0866
Schistosoma mansoni Smad4 0.001 0.0245 0.0508
Echinococcus granulosus mothers against decapentaplegic 5 0.001 0.0245 0.0508
Brugia malayi MH2 domain containing protein 0.001 0.0245 0.0245
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0418 0.0866
Echinococcus granulosus isocitrate dehydrogenase NAD 0.0009 0.0175 0.0362
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0418 0.0866
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0418 0.0866
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0073 0.4824 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0418 0.0418
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0418 0.0866
Loa Loa (eye worm) MH1 domain-containing protein 0.001 0.0245 0.0245
Echinococcus granulosus smad 0.001 0.0245 0.0508
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0418 0.0866
Brugia malayi Isocitrate dehydrogenase subunit gamma, mitochondrial precursor 0.0009 0.0175 0.0175
Schistosoma mansoni unc-13 (munc13) 0.0009 0.0175 0.0362
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0418 0.0866
Schistosoma mansoni coup transcription factor 0.0012 0.0418 0.0866
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0418 0.0418
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0418 0.0866
Loa Loa (eye worm) isocitrate dehydrogenase 0.0073 0.4824 0.4824
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0418 0.0866
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0418 0.0418
Brugia malayi Probable isocitrate dehydrogenase 0.0009 0.0175 0.0175
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0418 0.0418
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0418 0.0866
Brugia malayi Isocitrate dehydrogenase 0.0073 0.4824 0.4824
Echinococcus multilocularis isocitrate dehydrogenase (NAD) subunit 0.0009 0.0175 0.0362
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0418 0.0418
Schistosoma mansoni TGF-beta signal transducer Smad2 0.001 0.0245 0.0508
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0418 0.0866
Loa Loa (eye worm) hypothetical protein 0.0012 0.0418 0.0418
Brugia malayi MH1 domain containing protein 0.001 0.0245 0.0245
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0418 0.0866
Echinococcus multilocularis mothers against decapentaplegic 5 0.001 0.0245 0.0508
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0073 0.4824 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0418 0.0418
Loa Loa (eye worm) Smad1 0.001 0.0245 0.0245
Schistosoma mansoni smad1 5 8 and 0.001 0.0245 0.0508
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0418 0.0418
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0418 0.0418
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0418 0.0418
Echinococcus multilocularis isocitrate dehydrogenase 0.0073 0.4824 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0418 0.0418
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0418 0.0418
Schistosoma mansoni smad1 5 8 and 0.001 0.0245 0.0508
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0418 0.0418
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0418 0.0418
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0009 0.0175 0.5
Loa Loa (eye worm) isocitrate dehydrogenase gamma subunit 0.0009 0.0175 0.0175
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0418 0.0418
Loa Loa (eye worm) MH2 domain-containing protein 0.001 0.0245 0.0245
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0418 0.0866
Echinococcus multilocularis isocitrate dehydrogenase (NAD+) 0.0009 0.0175 0.0362
Onchocerca volvulus 0.0012 0.0418 0.5
Brugia malayi isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial 0.0009 0.0175 0.0175
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0418 0.0418
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0418 0.0866
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0418 0.0866
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0009 0.0175 0.5
Brugia malayi MH1 domain containing protein 0.001 0.0245 0.0245
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0418 0.0866
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0418 0.0866
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0073 0.4824 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0418 0.0418
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0073 0.4824 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0418 0.0866
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0418 0.0418
Loa Loa (eye worm) hypothetical protein 0.0012 0.0418 0.0418
Echinococcus multilocularis smad 0.001 0.0245 0.0508
Loa Loa (eye worm) hypothetical protein 0.0012 0.0418 0.0418
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0073 0.4824 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0418 0.0866
Toxoplasma gondii isocitrate dehydrogenase 0.0073 0.4824 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0418 0.0418
Brugia malayi MH2 domain containing protein 0.001 0.0245 0.0245
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0073 0.4824 0.5
Entamoeba histolytica tartrate dehydrogenase, putative 0.0009 0.0175 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0418 0.0866
Echinococcus granulosus TGF beta signal transducer SmadC 0.001 0.0245 0.0508
Brugia malayi nuclear hormone receptor 0.0012 0.0418 0.0418
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0418 0.0418
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0418 0.0418
Brugia malayi Smad1 0.001 0.0245 0.0245
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0418 0.0866
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.0418 0.5
Brugia malayi isocitrate dehydrogenase [NAD] subunit beta, mitochondrial 0.0009 0.0175 0.0175
Brugia malayi Probable isocitrate dehydrogenase 0.0009 0.0175 0.0175
Echinococcus multilocularis TGF beta signal transducer SmadC 0.001 0.0245 0.0508
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0418 0.0866
Loa Loa (eye worm) hypothetical protein 0.0012 0.0418 0.0418
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0418 0.0866
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0418 0.0866
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0073 0.4824 1
Schistosoma mansoni isocitrate dehydrogenase 0.0009 0.0175 0.0362
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0418 0.0866
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.0418 0.5
Loa Loa (eye worm) hypothetical protein 0.0009 0.0175 0.0175
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0073 0.4824 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0073 0.4824 0.5
Schistosoma mansoni Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial 0.0009 0.0175 0.0362
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0073 0.4824 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0418 0.0418
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0418 0.0418
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0073 0.4824 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0418 0.0418
Brugia malayi isocitrate dehydrogenase 0.0073 0.4824 0.4824
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0418 0.0418
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0418 0.0866
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0418 0.0418
Schistosoma mansoni smad1 5 8 and 0.001 0.0245 0.0508
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0009 0.0175 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0418 0.0866
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0073 0.4824 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0418 0.0418
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0418 0.0866
Brugia malayi steroid hormone receptor 0.0012 0.0418 0.0418
Brugia malayi nuclear receptor NHR-88 0.0012 0.0418 0.0418
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.0418 0.5
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0009 0.0175 0.5
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0073 0.4824 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0418 0.0866
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0418 0.0418
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0073 0.4824 1
Schistosoma mansoni smad 0.001 0.0245 0.0508
Echinococcus granulosus isocitrate dehydrogenase NAD subunit 0.0009 0.0175 0.0362
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0418 0.0866
Loa Loa (eye worm) hypothetical protein 0.0012 0.0418 0.0418
Brugia malayi ecdysteroid receptor 0.0012 0.0418 0.0418
Echinococcus multilocularis Smad4 0.001 0.0245 0.0508
Echinococcus granulosus Smad4 0.001 0.0245 0.0508
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0073 0.4824 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.2589 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 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) 16.5113 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) 20.7865 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) 29.0929 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) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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