Detailed information for compound 511491

Basic information

Technical information
  • TDR Targets ID: 511491
  • Name: 2-[(3S)-5-chloro-1'-[(5-chloro-2-fluorophenyl )methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrr olidine]-1-yl]acetic acid
  • MW: 451.232 | Formula: C20H13Cl2FN2O5
  • H donors: 1 H acceptors: 5 LogP: 2.44 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CN1c2ccc(cc2[C@]2(C1=O)CC(=O)N(C2=O)Cc1cc(Cl)ccc1F)Cl
  • InChi: 1S/C20H13Cl2FN2O5/c21-11-1-3-14(23)10(5-11)8-25-16(26)7-20(19(25)30)13-6-12(22)2-4-15(13)24(18(20)29)9-17(27)28/h1-6H,7-9H2,(H,27,28)/t20-/m0/s1
  • InChiKey: IXKFWNVFUXXEFY-FQEVSTJZSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(3S)-5-chloro-1'-[(5-chloro-2-fluoro-phenyl)methyl]-2,2',5'-trioxo-spiro[indoline-3,3'-pyrrolidine]-1-yl]acetic acid
  • 2-[(3S)-5-chloro-1'-[(5-chloro-2-fluorophenyl)methyl]-2,2',5'-trioxo-1-spiro[indoline-3,3'-pyrrolidine]yl]acetic acid
  • 2-[(3S)-5-chloro-1'-[(5-chloro-2-fluoro-phenyl)methyl]-2,2',5'-trioxo-spiro[indole-3,3'-pyrrolidine]-1-yl]ethanoic acid
  • 2-[(3S)-5-chloro-1'-(5-chloro-2-fluoro-benzyl)-2,2',5'-triketo-spiro[indoline-3,3'-pyrrolidine]-1-yl]acetic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens prostaglandin D2 receptor 2 Starlite/ChEMBL References

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
Entamoeba histolytica DNA (cytosine-5)-methyltransferase, putative 0.0022 0.0306 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.3111 0.8213
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.3788 1
Echinococcus multilocularis DNA methyltransferase 2, putative 0.0022 0.0306 0.0809
Echinococcus granulosus cpg binding protein 0.0037 0.2362 0.6235
Toxoplasma gondii DNA methyltransferase 2, putative 0.0022 0.0306 0.0306
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0 0.5
Onchocerca volvulus 0.0042 0.3111 1
Leishmania major modification methylase-like protein 0.0022 0.0306 1
Trypanosoma brucei cytosine-specific DNA methylase, putative 0.0022 0.0306 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0 0.5
Schistosoma mansoni cpg binding protein 0.0037 0.2362 0.6235
Schistosoma mansoni cpg binding protein 0.0037 0.2362 0.6235
Plasmodium falciparum DNA (cytosine-5)-methyltransferase 0.0022 0.0306 0.0306
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.3788 1
Echinococcus multilocularis cpg binding protein 0.0037 0.2362 0.6235
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0 0.5
Schistosoma mansoni disco-interacting protein 2 (dip2) 0.0042 0.3111 0.8213
Brugia malayi CXXC zinc finger family protein 0.0037 0.2362 0.6235
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.3788 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0037 0.2362 0.6235
Schistosoma mansoni cpg binding protein 0.0037 0.2362 0.6235
Toxoplasma gondii C-5 cytosine-specific DNA methylase superfamily protein 0.0022 0.0306 0.0306
Trichomonas vaginalis ap endonuclease, putative 0.0019 0 0.5
Echinococcus granulosus DNA methyltransferase 2, putative 0.0022 0.0306 0.0809
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0019 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.3788 1
Toxoplasma gondii hypothetical protein 0.0093 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0 0.5
Plasmodium vivax DNA (cytosine-5)-methyltransferase, putative 0.0022 0.0306 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.3788 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.3788 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.3788 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.3788 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0 0.5
Schistosoma mansoni DNA (cytosine-5)-methyltransferase 0.0022 0.0306 0.0809
Echinococcus multilocularis disco interacting protein 2 0.0042 0.3111 0.8213
Brugia malayi Disco-interacting protein 2 homolog 0.0042 0.3111 0.8213
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.3788 1
Echinococcus granulosus disco interacting protein 2 0.0042 0.3111 0.8213

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 302 nM Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells ChEMBL. 18318469
Ki (binding) = 302 nM Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells ChEMBL. 18318469

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

1 literature reference was collected for this gene.

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