Detailed information for compound 1459325

Basic information

Technical information
  • TDR Targets ID: 1459325
  • Name: 2-[(5E)-2,4-dioxo-5-(2-oxo-1H-indol-3-ylidene )-1,3-thiazolidin-3-yl]acetic acid
  • MW: 304.278 | Formula: C13H8N2O5S
  • H donors: 2 H acceptors: 5 LogP: 0.68 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CN1C(=O)S/C(=C\2/C(=O)Nc3c2cccc3)/C1=O
  • InChi: 1S/C13H8N2O5S/c16-8(17)5-15-12(19)10(21-13(15)20)9-6-3-1-2-4-7(6)14-11(9)18/h1-4H,5H2,(H,14,18)(H,16,17)/b10-9+
  • InChiKey: JVBFYIXBOLXBJC-MDZDMXLPSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(5E)-2,4-dioxo-5-(2-oxoindolin-3-ylidene)thiazolidin-3-yl]acetic acid
  • 2-[(5E)-2,4-dioxo-5-(2-oxo-3-indolinylidene)-3-thiazolidinyl]acetic acid
  • 2-[(5E)-2,4-diketo-5-(2-ketoindolin-3-ylidene)thiazolidin-3-yl]acetic acid
  • 2-[(5E)-2,4-dioxo-5-(2-oxo-1H-indol-3-ylidene)-1,3-thiazolidin-3-yl]ethanoic acid
  • ST5056170

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SUMO1/sentrin specific peptidase 1 Starlite/ChEMBL No references
Homo sapiens vitamin D (1,25- dihydroxyvitamin D3) receptor 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
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_127954 All targets in OG5_127954
Candida albicans one of three potential ubiquitin-like protein-specific protease genes Get druggable targets OG5_127954 All targets in OG5_127954
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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 sentrin specific protease 1 Get druggable targets OG5_127954 All targets in OG5_127954
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127954 All targets in OG5_127954
Schistosoma mansoni family C48 unassigned peptidase (C48 family) Get druggable targets OG5_127954 All targets in OG5_127954
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans one of three potential ubiquitin-like protein-specific protease genes Get druggable targets OG5_127954 All targets in OG5_127954
Plasmodium falciparum sentrin-specific protease 1 Get druggable targets OG5_127954 All targets in OG5_127954
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative 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
Toxoplasma gondii Ulp1 protease family, C-terminal catalytic domain-containing protein Get druggable targets OG5_127954 All targets in OG5_127954
Babesia bovis ulp1 protease family, C-terminal catalytic domain containing protein Get druggable targets OG5_127954 All targets in OG5_127954
Plasmodium yoelii similar to sentrin/SUMO-specific protease Get druggable targets OG5_127954 All targets in OG5_127954
Plasmodium vivax sentrin-specific protease 1, putative Get druggable targets OG5_127954 All targets in OG5_127954
Schistosoma mansoni family C48 unassigned peptidase (C48 family) Get druggable targets OG5_127954 All targets in OG5_127954
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein Get druggable targets OG5_127954 All targets in OG5_127954
Schistosoma japonicum ko:K08592 sentrin-specific protease 1, putative Get druggable targets OG5_127954 All targets in OG5_127954
Plasmodium knowlesi sentrin-specific protease 1, putative Get druggable targets OG5_127954 All targets in OG5_127954
Theileria parva hypothetical protein Get druggable targets OG5_127954 All targets in OG5_127954
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
Plasmodium berghei sentrin-specific protease 1, putative Get druggable targets OG5_127954 All targets in OG5_127954
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
Cryptosporidium parvum ULP1 like chllamydin domain containing protease Get druggable targets OG5_127954 All targets in OG5_127954
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase Get druggable targets OG5_127954 All targets in OG5_127954
Neospora caninum hypothetical protein Get druggable targets OG5_127954 All targets in OG5_127954
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein Get druggable targets OG5_127954 All targets in OG5_127954
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 sentrin specific protease 1 Get druggable targets OG5_127954 All targets in OG5_127954
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 %
Brugia malayi steroid hormone receptor vitamin D (1,25- dihydroxyvitamin D3) receptor 427 aa 416 aa 24.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.9768 0.9768
Echinococcus multilocularis sentrin specific protease 1 0.0056 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.9768 0.9768
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.9768 0.9768
Giardia lamblia Sentrin specific protease, putative 0.0016 0.0766 0.5
Trypanosoma brucei SUMO1/Ulp2, putative 0.0016 0.0766 0.5
Loa Loa (eye worm) hypothetical protein 0.0056 1 1
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein 0.0056 1 1
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0056 1 1
Toxoplasma gondii Ulp1 protease family, C-terminal catalytic domain-containing protein 0.0056 1 1
Trypanosoma cruzi hypothetical protein 0.0016 0.0766 0.5
Plasmodium falciparum sentrin-specific protease 1 0.0056 1 0.5
Echinococcus granulosus sentrin specific protease 7 0.0016 0.0766 0.0766
Echinococcus granulosus sentrin specific protease 1 0.0056 1 1
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0016 0.0766 0.0766
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0016 0.0766 0.0766
Loa Loa (eye worm) Ulp1 protease 0.0016 0.0766 0.0766
Loa Loa (eye worm) hypothetical protein 0.0016 0.0766 0.0766
Echinococcus multilocularis sentrin specific protease 7 0.0016 0.0766 0.0766
Onchocerca volvulus 0.0016 0.0766 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C48, putative 0.0016 0.0766 0.5
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0056 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.9768 0.9768
Loa Loa (eye worm) hypothetical protein 0.0016 0.0766 0.0766
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0016 0.0766 0.0766
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.9768 0.9768
Chlamydia trachomatis deubiquitinase/deneddylase Dub1 0.0016 0.0766 0.5
Plasmodium vivax sentrin-specific protease 1, putative 0.0056 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.9768 0.9768
Chlamydia trachomatis deubiquitinase/deneddylase Dub2 0.0016 0.0766 0.5
Echinococcus granulosus sentrin specific protease 8 0.0016 0.0766 0.0766
Leishmania major SUMO1/Ulp2, putative,cysteine peptidase, Clan CA, family C48, putative 0.0016 0.0766 0.5
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0016 0.0766 0.0766
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.9768 0.9768
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0016 0.0766 0.0766
Trypanosoma cruzi SUMO1/Ulp2, putative 0.0016 0.0766 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.9768 0.9768
Loa Loa (eye worm) Ulp1 protease 0.0016 0.0766 0.0766
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0056 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.9768 0.9768
Echinococcus multilocularis sentrin specific protease 8 0.0016 0.0766 0.0766

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 3.7 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 13.7 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.7783 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of the vitamin D receptor (VDR): Hit Validation using a Fluorescein Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.6169 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) 3.1623 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of the vitamin D receptor (VDR): Hit Validation using a Texas Red Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 12.5893 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
Potency (functional) 13.3714 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of the vitamin D receptor (VDR): Hit Validation in Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference
Potency (functional) 100 uM PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (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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