Detailed information for compound 1516375

Basic information

Technical information
  • TDR Targets ID: 1516375
  • Name: (2S)-2-(1,3-dioxoisoindol-2-yl)-4-phenylbutan oic acid
  • MW: 309.316 | Formula: C18H15NO4
  • H donors: 1 H acceptors: 4 LogP: 2.84 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)[C@@H](N1C(=O)c2c(C1=O)cccc2)CCc1ccccc1
  • InChi: 1S/C18H15NO4/c20-16-13-8-4-5-9-14(13)17(21)19(16)15(18(22)23)11-10-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,22,23)/t15-/m0/s1
  • InChiKey: WHOUFHZODDPMPG-HNNXBMFYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2S)-2-(1,3-dioxoisoindolin-2-yl)-4-phenyl-butanoic acid
  • (2S)-2-(1,3-dioxo-2-isoindolinyl)-4-phenylbutanoic acid
  • (2S)-2-(1,3-diketoisoindolin-2-yl)-4-phenyl-butyric acid
  • (2S)-2-(1,3-dioxoisoindol-2-yl)-4-phenyl-butanoic acid
  • NCI46685
  • NCIStruc1_001196
  • NCIStruc2_001289
  • NCGC00013564
  • NSC-46685

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 Peptidase C54 0.0057 0.0473 0.0523
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0065 0.0575 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.0912 0.1029
Echinococcus multilocularis muscleblind protein 1 0.0145 0.1597 0.158
Trichomonas vaginalis rotamase, putative 0.0067 0.0595 0.099
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase 0.0067 0.0595 0.0921
Leishmania major AUT2/APG4/ATG4 cysteine peptidase, putative 0.0057 0.0473 0.8222
Brugia malayi RNA binding protein 0.0065 0.0571 0.3495
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0571 0.0636
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0131 0.2277
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0022 0.002 0.0347
Trichomonas vaginalis conserved hypothetical protein 0.0067 0.0595 0.099
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0091 0.0912 0.1548
Echinococcus multilocularis microtubule associated protein 2 0.0696 0.8684 0.8682
Loa Loa (eye worm) hypothetical protein 0.0057 0.0473 0.0678
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0065 0.0575 1
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0153 0.171 1
Schistosoma mansoni autophagin-1 (C54 family) 0.0057 0.0473 0.0523
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0131 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C54, putative 0.0022 0.0026 0.0448
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0571 0.0636
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0131 1
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0571 0.0636
Trypanosoma brucei AUT2/APG4/ATG4 cysteine peptidase, putative 0.0057 0.0473 0.8222
Echinococcus multilocularis muscleblind protein 0.0145 0.1597 0.158
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0131 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.0912 0.1029
Leishmania major AUT2/APG4/ATG4 cysteine peptidase, putative 0.0022 0.0026 0.0448
Echinococcus granulosus expressed protein 0.0067 0.0595 0.0664
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.0912 0.0893
Trypanosoma cruzi AUT2/APG4/ATG4 cysteine peptidase, putative 0.0057 0.0473 0.8222
Brugia malayi MH2 domain containing protein 0.012 0.1287 0.8037
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0022 0.002 1
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0571 0.0636
Echinococcus granulosus muscleblind protein 0.0145 0.1597 0.182
Mycobacterium tuberculosis Probable aminotransferase 0.0153 0.171 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0131 0.2277
Echinococcus granulosus tar DNA binding protein 0.0065 0.0571 0.0636
Brugia malayi Peptidase family C54 containing protein 0.0057 0.0473 0.2873
Toxoplasma gondii peptidylprolyl isomerase 0.0065 0.0575 1
Schistosoma mansoni family C54 unassigned peptidase (C54 family) 0.0057 0.0473 0.0523
Echinococcus granulosus microtubule associated protein 2 0.0696 0.8684 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0091 0.0912 0.5654
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.0912 0.1029
Mycobacterium ulcerans hypothetical protein 0.0153 0.171 1
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.1287 0.2293
Leishmania major hypothetical protein, conserved 0.003 0.0131 0.2277
Trichomonas vaginalis rotamase, putative 0.0065 0.0575 0.0827
Brugia malayi TAR-binding protein 0.0065 0.0571 0.3495
Loa Loa (eye worm) hypothetical protein 0.0145 0.1597 0.2907
Brugia malayi RNA recognition motif domain containing protein 0.0065 0.0571 0.3495
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0153 0.171 1
Loa Loa (eye worm) TAR-binding protein 0.0065 0.0571 0.0873
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0153 0.171 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.0912 0.0893
Brugia malayi hypothetical protein 0.003 0.0131 0.0704
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative 0.0065 0.0575 1
Echinococcus multilocularis cysteine protease atg4b 0.0057 0.0473 0.0454
Echinococcus granulosus cysteine protease atg4b 0.0057 0.0473 0.0523
Schistosoma mansoni family C54 unassigned peptidase (C54 family) 0.0057 0.0473 0.0523
Loa Loa (eye worm) hypothetical protein 0.0089 0.0884 0.1493
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0022 0.002 0.5
Toxoplasma gondii autophagy-related cysteine peptidase atg4, putative 0.0022 0.0026 0.0448
Brugia malayi Phospholipase A2 family protein 0.0089 0.0884 0.5477
Loa Loa (eye worm) RNA binding protein 0.0065 0.0571 0.0873
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0153 0.171 1
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0131 0.2277
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.1287 0.2293
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0065 0.0575 1
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0571 0.0636
Loa Loa (eye worm) hypothetical protein 0.0145 0.1597 0.2907
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 0.0571 0.0873
Echinococcus multilocularis expressed protein 0.0067 0.0595 0.0577
Loa Loa (eye worm) hypothetical protein 0.0423 0.5173 1
Entamoeba histolytica peptidase, C54 family 0.0057 0.0473 0.8138
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.0912 0.1029
Onchocerca volvulus Phospholipase A2 homolog 0.0423 0.5173 1
Echinococcus multilocularis tar DNA binding protein 0.0065 0.0571 0.0552
Echinococcus multilocularis Peptidase C54 0.0057 0.0473 0.0454
Schistosoma mansoni rotamase 0.0067 0.0595 0.0664
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0131 0.2277
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.0912 0.1029
Brugia malayi Muscleblind-like protein 0.0145 0.1597 1
Schistosoma mansoni microtubule-associated protein tau 0.0696 0.8684 1
Trypanosoma cruzi AUT2/APG4/ATG4 cysteine peptidase, putative 0.0022 0.0026 0.0448
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative 0.0065 0.0575 1
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 0.0067 0.0595 0.3649
Trypanosoma cruzi cysteine peptidase, Clan CA, family C54, putative 0.0022 0.0026 0.0448
Plasmodium falciparum cysteine protease ATG4, putative 0.0022 0.0026 0.052

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active 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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