Detailed information for compound 1481169

Basic information

Technical information
  • TDR Targets ID: 1481169
  • Name: dimethyl 5-[[2-[(1,1-dioxothiolan-3-yl)-methy lamino]acetyl]amino]benzene-1,3-dicarboxylate ; oxalic acid
  • MW: 488.466 | Formula: C19H24N2O11S
  • H donors: 3 H acceptors: 9 LogP: -2.09 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(=O)O.COC(=O)c1cc(NC(=O)CN(C2CCS(=O)(=O)C2)C)cc(c1)C(=O)OC
  • InChi: 1S/C17H22N2O7S.C2H2O4/c1-19(14-4-5-27(23,24)10-14)9-15(20)18-13-7-11(16(21)25-2)6-12(8-13)17(22)26-3;3-1(4)2(5)6/h6-8,14H,4-5,9-10H2,1-3H3,(H,18,20);(H,3,4)(H,5,6)
  • InChiKey: JZYBFVFWAJNUBD-UHFFFAOYSA-N  

Network

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Synonyms

  • dimethyl 5-[[2-[(1,1-dioxothiolan-3-yl)-methyl-amino]acetyl]amino]benzene-1,3-dicarboxylate; oxalic acid
  • 5-[[2-[(1,1-dioxo-3-thiolanyl)-methylamino]-1-oxoethyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester; oxalic acid
  • 5-[[2-[(1,1-diketothiolan-3-yl)-methyl-amino]acetyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester; oxalic acid
  • dimethyl 5-[2-[(1,1-dioxothiolan-3-yl)-methyl-amino]ethanoylamino]benzene-1,3-dicarboxylate; ethanedioic acid
  • T5323271

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens Werner syndrome, RecQ helicase-like Starlite/ChEMBL No references
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references
Homo sapiens Bloom syndrome, RecQ helicase-like Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus granulosus ATP dependent DNA helicase Q1 Get druggable targets OG5_126644 All targets in OG5_126644
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus granulosus ATP dependent DNA helicase Q5 Get druggable targets OG5_126644 All targets in OG5_126644
Brugia malayi Bloom's syndrome protein homolog Get druggable targets OG5_126644 All targets in OG5_126644
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Neospora caninum hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Treponema pallidum ATP-dependent DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Giardia lamblia Sgs1 DNA helicase, putative Get druggable targets OG5_126644 All targets in OG5_126644
Trichomonas vaginalis DNA helicase recq, putative Get druggable targets OG5_126644 All targets in OG5_126644
Trichomonas vaginalis DNA helicase recq1, putative Get druggable targets OG5_126644 All targets in OG5_126644
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium berghei ADP-dependent DNA helicase RecQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium yoelii ATP-dependent DNA helicase recQ-related Get druggable targets OG5_126644 All targets in OG5_126644
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Leishmania donovani ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Leishmania mexicana ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium berghei ATP-dependent DNA helicase Q1, putative Get druggable targets OG5_126644 All targets in OG5_126644
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus granulosus bloom syndrome protein Get druggable targets OG5_126644 All targets in OG5_126644
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium knowlesi ADP-dependent DNA helicase RecQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Loa Loa (eye worm) ATP-dependent DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Neospora caninum hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Theileria parva DNA helicase, putative Get druggable targets OG5_126644 All targets in OG5_126644
Schistosoma japonicum ko:K03654 ATP-dependent DNA helicase RecQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Candida albicans DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Schistosoma mansoni DNA helicase recq5 Get druggable targets OG5_126644 All targets in OG5_126644
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Babesia bovis ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Leishmania braziliensis ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Cryptosporidium hominis DEAD/DEAH box helicase Get druggable targets OG5_126644 All targets in OG5_126644
Schistosoma mansoni blooms syndrome DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Loa Loa (eye worm) RecQ helicase Get druggable targets OG5_126644 All targets in OG5_126644
Entamoeba histolytica recQ family DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus multilocularis bloom syndrome protein Get druggable targets OG5_126644 All targets in OG5_126644
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Candida albicans DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Cryptosporidium parvum RecQ bloom helicase (RNA helicase+hrdc) Get druggable targets OG5_126644 All targets in OG5_126644
Theileria parva hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium yoelii ATP-dependent DNA helicase-related Get druggable targets OG5_126644 All targets in OG5_126644
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium knowlesi ATP-dependent DNA helicase Q1, putative Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Babesia bovis ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium falciparum ADP-dependent DNA helicase RecQ Get druggable targets OG5_126644 All targets in OG5_126644
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Brugia malayi ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni DNA helicase recq1 Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus multilocularis ATP dependent DNA helicase Q1 Get druggable targets OG5_126644 All targets in OG5_126644
Trichomonas vaginalis DNA helicase recq, putative Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus multilocularis ATP dependent DNA helicase Q5 Get druggable targets OG5_126644 All targets in OG5_126644
Leishmania infantum ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Trypanosoma brucei gambiense ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Entamoeba histolytica recQ family helicase, putative Get druggable targets OG5_126644 All targets in OG5_126644
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Bloom syndrome protein homolog, putative Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium falciparum ATP-dependent DNA helicase Q1 Get druggable targets OG5_126644 All targets in OG5_126644

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
Toxoplasma gondii prostaglandin-E synthase 0.013 0.7648 1
Echinococcus multilocularis peregrin 0.0035 0.1529 0.1359
Echinococcus multilocularis bloom syndrome protein 0.0055 0.279 0.3468
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.1529 0.1998
Trypanosoma brucei Prostaglandin E synthase 0.013 0.7648 1
Echinococcus granulosus bloom syndrome protein 0.0055 0.279 0.3468
Onchocerca volvulus 0.013 0.7648 1
Trichomonas vaginalis DNA helicase recq1, putative 0.0055 0.279 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.1529 0.0876
Brugia malayi PHD-finger family protein 0.0035 0.1529 0.1173
Entamoeba histolytica recQ family helicase, putative 0.0029 0.1144 1
Trichomonas vaginalis DNA helicase recq, putative 0.0055 0.279 1
Loa Loa (eye worm) PHD-finger family protein 0.0035 0.1529 0.0876
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.2007 0.1391
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.1529 0.1998
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.2418 0.2847
Brugia malayi Bromodomain containing protein 0.0035 0.1529 0.1173
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.6698 1
Brugia malayi jmjC domain containing protein 0.0043 0.2007 0.1863
Loa Loa (eye worm) hypothetical protein 0.006 0.3152 0.2624
Brugia malayi jmjC domain containing protein 0.0115 0.6698 0.8629
Schistosoma mansoni blooms syndrome DNA helicase 0.0043 0.2047 0.396
Loa Loa (eye worm) hypothetical protein 0.013 0.7648 0.7467
Trypanosoma cruzi glutathione-S-transferase/glutaredoxin, putative 0.013 0.7648 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0037 0.1618 0.2115
Brugia malayi Bloom's syndrome protein homolog 0.0055 0.279 0.2993
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.3948 0.3482
Echinococcus multilocularis PHD finger protein rhinoceros 0.0035 0.1529 0.1359
Leishmania major glutathione-S-transferase/glutaredoxin, putative 0.013 0.7648 1
Schistosoma mansoni hypothetical protein 0.0035 0.1529 0.2957
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0023 0.0715 0.0935
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0023 0.0715 0.0935
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.2007 0.2159
Plasmodium falciparum phd finger protein, putative 0.0035 0.1529 0.4942
Trypanosoma cruzi glutathione-S-transferase/glutaredoxin, putative 0.013 0.7648 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.6698 1
Schistosoma mansoni DNA helicase recq5 0.0023 0.0715 0.1384
Schistosoma mansoni jumonji domain containing protein 0.0092 0.5168 1
Echinococcus granulosus PHD finger protein rhinoceros 0.0035 0.1529 0.1359
Schistosoma mansoni DNA helicase recq1 0.0023 0.0715 0.1384
Echinococcus granulosus peregrin 0.0035 0.1529 0.1359
Brugia malayi hypothetical protein 0.013 0.7648 1
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0037 0.1646 1
Loa Loa (eye worm) RecQ helicase 0.0055 0.279 0.2235
Giardia lamblia PHD finger protein 15 0.0035 0.1529 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.2007 0.2159
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0035 0.1529 0.2957
Echinococcus granulosus jumonji domain containing protein 0.0049 0.2418 0.2847
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.2007 0.3882
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0048 0.2361 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.2007 0.3882

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1 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) 6.3096 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.8061 uM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase: BLM Helicase Counterscreen for WRN Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.6138 uM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase: Confirmatory Assay for Cherry-picked Compounds.. (Class of assay: confirmatory) 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: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 50.1187 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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