Detailed information for compound 1408979

Basic information

Technical information
  • TDR Targets ID: 1408979
  • Name: 2-[3-[(4-methylphenyl)methyl]-2,5-dioxopyrrol idin-1-yl]acetic acid
  • MW: 261.273 | Formula: C14H15NO4
  • H donors: 1 H acceptors: 4 LogP: 1.1 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CN1C(=O)CC(C1=O)Cc1ccc(cc1)C
  • InChi: 1S/C14H15NO4/c1-9-2-4-10(5-3-9)6-11-7-12(16)15(14(11)19)8-13(17)18/h2-5,11H,6-8H2,1H3,(H,17,18)
  • InChiKey: PVQBMRARXZDVQT-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[3-[(4-methylphenyl)methyl]-2,5-dioxo-pyrrolidin-1-yl]acetic acid
  • 2-[3-[(4-methylphenyl)methyl]-2,5-dioxo-1-pyrrolidinyl]acetic acid
  • 2-[2,5-diketo-3-(4-methylbenzyl)pyrrolidin-1-yl]acetic acid
  • 2-[3-[(4-methylphenyl)methyl]-2,5-dioxo-pyrrolidin-1-yl]ethanoic acid
  • [3-(4-Methyl-benzyl)-2,5-dioxo-pyrrolidin-1-yl]-acetic acid
  • MLS000523237
  • SMR000123215
  • Oprea1_554015
  • ST5255257
  • Oprea1_560129
  • BAS 01832096

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens l(3)mbt-like 1 (Drosophila) Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130415 All targets in OG5_130415
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Lethal(3)malignant brain tumor-like 4 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma japonicum Lethal(3)malignant brain tumor-like 3 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0227 0.24 0.24
Echinococcus granulosus hexokinase 0.0808 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.0147 0.0147
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.0147 0.0147
Loa Loa (eye worm) hypothetical protein 0.0066 0.0289 0.0289
Loa Loa (eye worm) hypothetical protein 0.0551 0.664 0.664
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0154 0.0154
Brugia malayi Hexokinase family protein 0.0808 1 1
Mycobacterium ulcerans lipase LipD 0.0043 0 0.5
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0066 0.0289 0.0289
Echinococcus granulosus hexokinase 0.0808 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.0147 0.0147
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0154 0.0154
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0154 0.0154
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Plasmodium falciparum hexokinase 0.0808 1 0.5
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0227 0.24 0.24
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0154 0.0154
Onchocerca volvulus 0.0808 1 1
Entamoeba histolytica hexokinase 2 0.0808 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0055 0.0147 0.0147
Brugia malayi Hexokinase family protein 0.0507 0.6062 0.6062
Trypanosoma brucei hexokinase, putative 0.0808 1 1
Loa Loa (eye worm) hexokinase 0.0808 1 1
Onchocerca volvulus 0.0058 0.0185 0.0185
Loa Loa (eye worm) hexokinase type II 0.0808 1 1
Echinococcus granulosus SAM and MBT domain containing protein 0.0058 0.0185 0.0185
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0058 0.0185 0.0185
Schistosoma mansoni myelin transcription factor 1 myt1 0.0066 0.0289 0.0289
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0043 0 0.5
Echinococcus multilocularis hexokinase 0.0808 1 1
Trypanosoma cruzi hexokinase, putative 0.0808 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0154 0.0154
Brugia malayi hexokinase type II 0.0257 0.2792 0.2792
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0066 0.0289 0.0289
Trypanosoma brucei hexokinase 0.0808 1 1
Echinococcus multilocularis hexokinase 0.0808 1 1
Toxoplasma gondii hexokinase 0.0808 1 1
Trypanosoma brucei hexokinase 0.0808 1 1
Mycobacterium leprae Probable lipase LipE 0.0043 0 0.5
Echinococcus multilocularis hexokinase type 2 0.0808 1 1
Treponema pallidum hexokinase (hxk) 0.0808 1 0.5
Echinococcus multilocularis histone acetyltransferase MYST2 0.0066 0.0289 0.0289
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.0185 0.0185
Onchocerca volvulus 0.0808 1 1
Loa Loa (eye worm) hypothetical protein 0.0257 0.2792 0.2792
Loa Loa (eye worm) mbt repeat family protein 0.0058 0.0185 0.0185
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.0185 0.0185
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0066 0.0289 0.0289
Brugia malayi mbt repeat family protein 0.0058 0.0185 0.0185
Brugia malayi mbt repeat family protein 0.0058 0.0185 0.0185
Mycobacterium ulcerans beta-lactamase 0.0043 0 0.5
Brugia malayi Hexokinase family protein 0.025 0.2702 0.2702
Loa Loa (eye worm) hypothetical protein 0.0058 0.0185 0.0185
Leishmania major hexokinase, putative 0.0808 1 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0 0.5
Plasmodium vivax hexokinase, putative 0.0808 1 1
Leishmania major hexokinase, putative 0.0808 1 1
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0058 0.0185 0.0185
Loa Loa (eye worm) hexokinase 0.025 0.2702 0.2702
Echinococcus granulosus hexokinase type 2 0.0808 1 1
Mycobacterium leprae conserved hypothetical protein 0.0043 0 0.5
Echinococcus multilocularis SAM and MBT domain containing protein 0.0058 0.0185 0.0185
Echinococcus multilocularis hexokinase 0.0808 1 1
Loa Loa (eye worm) hexokinase 0.0507 0.6062 0.6062
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0154 0.0154
Loa Loa (eye worm) hypothetical protein 0.0257 0.2792 0.2792
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0154 0.0154
Schistosoma mansoni hypothetical protein 0.035 0.401 0.401
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0154 0.0154
Loa Loa (eye worm) hexokinase 0.0808 1 1
Echinococcus granulosus hexokinase 0.0808 1 1
Loa Loa (eye worm) MBCTL1 0.0066 0.0289 0.0289
Onchocerca volvulus 0.0808 1 1
Trypanosoma cruzi hexokinase, putative 0.0808 1 1
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0 0.5
Echinococcus granulosus polycomb protein SCMH1 0.0058 0.0185 0.0185
Entamoeba histolytica hexokinase 1 0.0808 1 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0154 0.0154
Trichomonas vaginalis esterase, putative 0.0043 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Echinococcus multilocularis polycomb protein SCMH1 0.0058 0.0185 0.0185
Onchocerca volvulus Hexokinase homolog 0.0507 0.6062 0.6062
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.3064 1
Echinococcus granulosus histone acetyltransferase MYST2 0.0066 0.0289 0.0289
Schistosoma mansoni hexokinase 0.0808 1 1
Onchocerca volvulus 0.0507 0.6062 0.6062

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 18.526 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) 19.9526 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

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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