Detailed information for compound 419861

Basic information

Technical information
  • TDR Targets ID: 419861
  • Name: 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1, 9'-xanthene]-5-yl)-3-[6-[(2S)-2-[(2S)-2-(2-hy droxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin -1-yl]-6-oxohexyl]thiourea
  • MW: 728.811 | Formula: C38H40N4O9S
  • H donors: 5 H acceptors: 7 LogP: 3.2 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCCCNC(=S)Nc1ccc2c(c1)C(=O)OC12c2ccc(cc2Oc2c1ccc(c2)O)O
  • InChi: 1S/C38H40N4O9S/c43-21-31(46)29-6-4-17-42(29)35(48)30-7-5-16-41(30)34(47)8-2-1-3-15-39-37(52)40-22-9-12-26-25(18-22)36(49)51-38(26)27-13-10-23(44)19-32(27)50-33-20-24(45)11-14-28(33)38/h9-14,18-20,29-30,43-45H,1-8,15-17,21H2,(H2,39,40,52)/t29-,30-/m0/s1
  • InChiKey: YAXCIEXLBXUFMH-KYJUHHDHSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(3',6'-dihydroxy-3-oxo-spiro[isobenzofuran-1,9'-xanthene]-5-yl)-3-[6-[(2S)-2-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-6-oxo-hexyl]thiourea
  • 1-(3',6'-dihydroxy-3-oxo-5-spiro[isobenzofuran-1,9'-xanthene]yl)-3-[6-[(2S)-2-[[(2S)-2-(2-hydroxy-1-oxoethyl)-1-pyrrolidinyl]-oxomethyl]-1-pyrrolidinyl]-6-oxohexyl]thiourea
  • 1-(3',6'-dihydroxy-3-oxo-spiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[6-[(2S)-2-[(2S)-2-(2-hydroxyethanoyl)pyrrolidin-1-yl]carbonylpyrrolidin-1-yl]-6-oxo-hexyl]thiourea
  • 1-(3',6'-dihydroxy-3-keto-spiro[phthalan-1,9'-xanthene]-5-yl)-3-[6-[(2S)-2-[(2S)-2-glycoloylpyrrolidine-1-carbonyl]pyrrolidino]-6-keto-hexyl]thiourea
  • 3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-1-[6-[(2S)-2-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-6-oxohexyl]thiourea
  • 3-(3',6'-dihydroxy-3-oxo-spiro[isobenzofuran-1,9'-xanthene]-5-yl)-1-[6-[(2S)-2-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-6-oxo-hexyl]thiourea
  • 3-(3',6'-dihydroxy-3-oxo-5-spiro[isobenzofuran-1,9'-xanthene]yl)-1-[6-[(2S)-2-[[(2S)-2-(2-hydroxy-1-oxoethyl)-1-pyrrolidinyl]-oxomethyl]-1-pyrrolidinyl]-6-oxohexyl]thiourea
  • 3-(3',6'-dihydroxy-3-keto-spiro[isobenzofuran-1,9'-xanthene]-5-yl)-1-[6-[(2S)-2-[(2S)-2-glycoloylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-6-keto-hexyl]thiourea
  • 3-(3',6'-dihydroxy-3-oxo-spiro[2-benzofuran-1,9'-xanthene]-5-yl)-1-[6-[(2S)-2-[(2S)-2-(2-hydroxyethanoyl)pyrrolidin-1-yl]carbonylpyrrolidin-1-yl]-6-oxo-hexyl]thiourea

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Sus scrofa Prolyl endopeptidase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense prolyl endopeptidase Get druggable targets OG5_129295 All targets in OG5_129295
Echinococcus multilocularis prolyl endopeptidase Get druggable targets OG5_129295 All targets in OG5_129295
Schistosoma japonicum ko:K01322 prolyl oligopeptidase [EC3.4.21.26], putative Get druggable targets OG5_129295 All targets in OG5_129295
Trypanosoma cruzi prolyl endopeptidase Get druggable targets OG5_129295 All targets in OG5_129295
Schistosoma mansoni prolyl oligopeptidase (S09 family) Get druggable targets OG5_129295 All targets in OG5_129295
Leishmania donovani prolyl endopeptidase Get druggable targets OG5_129295 All targets in OG5_129295
Neospora caninum Prolyl oligopeptidase (EC 3.4.21.26) (Precursor), related Get druggable targets OG5_129295 All targets in OG5_129295
Echinococcus granulosus prolyl endopeptidase Get druggable targets OG5_129295 All targets in OG5_129295
Toxoplasma gondii prolyl endopeptidase Get druggable targets OG5_129295 All targets in OG5_129295
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) Get druggable targets OG5_129295 All targets in OG5_129295
Trypanosoma brucei gambiense prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative Get druggable targets OG5_129295 All targets in OG5_129295
Trypanosoma brucei prolyl endopeptidase Get druggable targets OG5_129295 All targets in OG5_129295
Schistosoma japonicum Prolyl endopeptidase, putative Get druggable targets OG5_129295 All targets in OG5_129295
Onchocerca volvulus Prolyl endopeptidase homolog Get druggable targets OG5_129295 All targets in OG5_129295
Leishmania mexicana prolyl oligopeptidase, putative Get druggable targets OG5_129295 All targets in OG5_129295
Leishmania infantum prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative Get druggable targets OG5_129295 All targets in OG5_129295
Schistosoma mansoni prolyl oligopeptidase (S09 family) Get druggable targets OG5_129295 All targets in OG5_129295
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129295 All targets in OG5_129295
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative Get druggable targets OG5_129295 All targets in OG5_129295
Brugia malayi prolyl oligopeptidase family protein Get druggable targets OG5_129295 All targets in OG5_129295
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) Prolyl endopeptidase   710 aa 741 aa 25.6 %
Trypanosoma cruzi oligopeptidase b Prolyl endopeptidase   710 aa 719 aa 25.6 %
Leishmania braziliensis oligopeptidase b;with=GeneDB:LmjF09.0770 Prolyl endopeptidase   710 aa 608 aa 26.0 %
Trypanosoma congolense oligopeptidase b Prolyl endopeptidase   710 aa 589 aa 27.8 %
Dictyostelium discoideum oligopeptidase B Prolyl endopeptidase   710 aa 735 aa 23.7 %
Leishmania donovani oligopeptidase b Prolyl endopeptidase   710 aa 743 aa 24.4 %
Trypanosoma cruzi oligopeptidase b Prolyl endopeptidase   710 aa 719 aa 25.6 %
Trypanosoma brucei gambiense oligopeptidase B, putative Prolyl endopeptidase   710 aa 629 aa 26.4 %
Trypanosoma brucei oligopeptidase b Prolyl endopeptidase   710 aa 630 aa 26.3 %
Leishmania infantum oligopeptidase b;with=GeneDB:LmjF09.0770 Prolyl endopeptidase   710 aa 743 aa 24.4 %
Onchocerca volvulus Prolyl endopeptidase   710 aa 722 aa 47.6 %
Leishmania major oligopeptidase b Prolyl endopeptidase   710 aa 743 aa 24.9 %
Leishmania mexicana oligopeptidase b,serine peptidase, clan SC, family S9A-like protein Prolyl endopeptidase   710 aa 720 aa 24.7 %
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB Prolyl endopeptidase   710 aa 714 aa 26.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni serine/threonine protein kinase 0.027 0.1026 0.066
Echinococcus multilocularis cyclins 0.0589 0.26 0.2298
Giardia lamblia G2/mitotic-specific cyclin B 0.1079 0.5021 1
Entamoeba histolytica cyclin, putative 0.1079 0.5021 1
Trichomonas vaginalis cyclin B3, putative 0.0589 0.26 0.4771
Schistosoma mansoni cyclin B 0.1079 0.5021 0.4818
Schistosoma mansoni cyclin B3 0.2086 1 1
Loa Loa (eye worm) hypothetical protein 0.049 0.211 0.1788
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0158 0.0471 0.0082
Echinococcus granulosus G2:mitotic specific cyclin B3 0.2086 1 1
Echinococcus multilocularis cyclin B 0.1079 0.5021 0.4818
Loa Loa (eye worm) hypothetical protein 0.1079 0.5021 0.4818
Leishmania major mitotic cyclin, putative 0.0142 0.0392 0.078
Brugia malayi cell division control protein 2 homolog 0.027 0.1026 0.066
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0158 0.0471 0.0938
Echinococcus multilocularis cyclins 0.0589 0.26 0.2298
Echinococcus multilocularis cyclins 0.0589 0.26 0.2298
Trypanosoma cruzi cyclin 9, putative 0.0142 0.0392 0.078
Trypanosoma cruzi CYC2-like cyclin, putative 0.1079 0.5021 1
Trichomonas vaginalis cyclin A, putative 0.1079 0.5021 1
Trypanosoma cruzi cdc2-related kinase 1 0.027 0.1026 0.2043
Echinococcus granulosus cyclin dependent kinase 5 0.027 0.1026 0.066
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.027 0.1026 0.2043
Echinococcus granulosus cyclins 0.0589 0.26 0.2298
Entamoeba histolytica cyclin family protein 0.0589 0.26 0.4771
Trichomonas vaginalis cyclins, putative 0.1079 0.5021 1
Trypanosoma cruzi hypothetical protein, conserved 0.0142 0.0392 0.078
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0063 0 0.5
Echinococcus multilocularis cyclins 0.0589 0.26 0.2298
Echinococcus multilocularis cyclin dependent kinase 1 0.027 0.1026 0.066
Entamoeba histolytica cyclin, putative 0.0589 0.26 0.4771
Trypanosoma cruzi mitotic cyclin, putative 0.0142 0.0392 0.078
Echinococcus granulosus cyclin B3 1 0.0589 0.26 0.2298
Schistosoma mansoni serine/threonine protein kinase 0.027 0.1026 0.066
Brugia malayi Cyclin, N-terminal domain containing protein 0.1079 0.5021 0.4818
Echinococcus multilocularis cyclin b3 0.0589 0.26 0.2298
Echinococcus multilocularis cyclins 0.0589 0.26 0.2298
Trypanosoma brucei cyclin dependent kinase-binding protein, putative 0.0142 0.0392 0.078
Trichomonas vaginalis CMGC family protein kinase 0.027 0.1026 0.137
Trypanosoma brucei prolyl endopeptidase 0.0158 0.0471 0.0938
Trypanosoma cruzi cdc2-related kinase 3 0.027 0.1026 0.2043
Echinococcus multilocularis prolyl endopeptidase 0.0158 0.0471 0.0082
Trichomonas vaginalis cyclin B, putative 0.1079 0.5021 1
Toxoplasma gondii prolyl endopeptidase 0.0158 0.0471 0.0525
Echinococcus multilocularis cyclin B3 1 0.0589 0.26 0.2298
Trypanosoma brucei mitotic cyclin 0.0142 0.0392 0.078
Trichomonas vaginalis CMGC family protein kinase 0.027 0.1026 0.137
Plasmodium falciparum cyclin 0.0589 0.26 1
Trichomonas vaginalis cyclins, putative 0.1079 0.5021 1
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0063 0 0.5
Echinococcus granulosus cyclins 0.0589 0.26 0.2298
Trypanosoma brucei cdc2-related kinase 3 0.027 0.1026 0.2043
Trypanosoma cruzi cyclin, putative 0.1079 0.5021 1
Trypanosoma brucei cyclin 9 0.0142 0.0392 0.078
Trichomonas vaginalis cyclins, putative 0.0589 0.26 0.4771
Brugia malayi Cyclin, N-terminal domain containing protein 0.1079 0.5021 0.4818
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.027 0.1026 0.421
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.027 0.1026 0.066
Trichomonas vaginalis cyclin B, putative 0.1079 0.5021 1
Trypanosoma cruzi prolyl endopeptidase 0.0158 0.0471 0.0938
Trichomonas vaginalis cyclin B, putative 0.1079 0.5021 1
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.1079 0.5021 1
Trypanosoma cruzi cdc2-related kinase 1 0.027 0.1026 0.2043
Trypanosoma cruzi mitotic cyclin, putative 0.0142 0.0392 0.078
Echinococcus multilocularis cyclin dependent kinase 5 0.027 0.1026 0.066
Trichomonas vaginalis CMGC family protein kinase 0.027 0.1026 0.137
Echinococcus granulosus cyclins 0.0589 0.26 0.2298
Trypanosoma brucei mitotic cyclin 6 0.1079 0.5021 1
Leishmania major mitotic cyclin, putative 0.0142 0.0392 0.078
Entamoeba histolytica cyclin family protein 0.0589 0.26 0.4771
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.027 0.1026 0.066
Trichomonas vaginalis cyclin B, putative 0.1079 0.5021 1
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.2086 1 1
Echinococcus granulosus cyclin B 0.1079 0.5021 0.4818
Trichomonas vaginalis cyclins, putative 0.0632 0.2812 0.5229
Echinococcus granulosus cyclin dependent kinase 1 0.027 0.1026 0.066
Giardia lamblia Cyclin A 0.0589 0.26 0.4771
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.027 0.1026 0.066
Echinococcus granulosus cyclins 0.0589 0.26 0.2298
Loa Loa (eye worm) cyclin domain-containing protein 0.2086 1 1
Trypanosoma brucei cyclin 3 0.0142 0.0392 0.078
Trypanosoma cruzi cyclin 6, putative 0.1079 0.5021 1
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.027 0.1026 0.066
Trypanosoma cruzi cdc2-related kinase 3 0.027 0.1026 0.2043
Echinococcus granulosus cyclins 0.0589 0.26 0.2298
Schistosoma mansoni cyclins 0.0589 0.26 0.2298
Onchocerca volvulus Prolyl endopeptidase homolog 0.0158 0.0471 0.0171
Echinococcus multilocularis cyclin dependent kinase 1 0.027 0.1026 0.066
Brugia malayi Protein kinase domain containing protein 0.027 0.1026 0.066
Trichomonas vaginalis cyclin D, putative 0.0589 0.26 0.4771
Echinococcus multilocularis cyclins 0.0589 0.26 0.2298
Echinococcus multilocularis cyclin dependent kinase 0.027 0.1026 0.066
Echinococcus granulosus cyclin dependent kinase 0.027 0.1026 0.066
Giardia lamblia Kinase, CMGC CDK 0.027 0.1026 0.137
Loa Loa (eye worm) hypothetical protein 0.0158 0.0471 0.0082
Trichomonas vaginalis cyclins, putative 0.1079 0.5021 1
Loa Loa (eye worm) hypothetical protein 0.0268 0.1011 0.0645
Trypanosoma brucei cdc2-related kinase 1 0.027 0.1026 0.2043
Echinococcus granulosus prolyl endopeptidase 0.0158 0.0471 0.0082
Giardia lamblia Hypothetical protein 0.0589 0.26 0.4771
Loa Loa (eye worm) hypothetical protein 0.1079 0.5021 0.4818
Entamoeba histolytica cell division protein kinase 2, putative 0.027 0.1026 0.137
Onchocerca volvulus 0.1079 0.5021 1
Brugia malayi prolyl oligopeptidase family protein 0.0158 0.0471 0.0082
Toxoplasma gondii hypothetical protein 0.0447 0.1898 1
Trichomonas vaginalis conserved hypothetical protein 0.0589 0.26 0.4771
Trypanosoma cruzi cyclin, putative 0.1079 0.5021 1
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0142 0.0389 1
Plasmodium vivax protein kinase Crk2 0.027 0.1026 1
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.027 0.1026 0.2043
Trichomonas vaginalis cyclin D, putative 0.0589 0.26 0.4771
Leishmania major cyclin 0.1079 0.5021 1
Leishmania major cyclin 9, putative 0.0142 0.0392 0.078
Trichomonas vaginalis cyclin B, putative 0.0589 0.26 0.4771
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0158 0.0471 0.0082
Giardia lamblia Kinase, CMGC CDK 0.027 0.1026 0.137
Entamoeba histolytica cell division protein kinase 2, putative 0.027 0.1026 0.137
Echinococcus multilocularis cyclins 0.0589 0.26 0.2298
Plasmodium falciparum protein kinase 5 0.027 0.1026 0.2871
Trichomonas vaginalis cyclins, putative 0.1079 0.5021 1
Echinococcus granulosus cyclin b3 0.0589 0.26 0.2298

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.83 nM Inhibition of pig brain POP ChEMBL. 16279765
IC50 (binding) = 0.83 nM Inhibition of pig brain POP ChEMBL. 16279765

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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