Detailed information for compound 370213

Basic information

Technical information
  • TDR Targets ID: 370213
  • Name: AIDS058131
  • MW: 278.284 | Formula: C12H10N2O4S
  • H donors: 2 H acceptors: 4 LogP: 1.28 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C1Nc2ccccc2S(=O)(=O)n2c1ccc2
  • InChi: 1S/C12H10N2O4S/c15-12(16)11-9-5-3-7-14(9)19(17,18)10-6-2-1-4-8(10)13-11/h1-7,11,13H,(H,15,16)
  • InChiKey: YOCBRQDIPQWZGX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4,4-Dioxo-9H,10H-benzo[f]pyrrolo[1,2-b]1,2,5-thiadiazepine-10-carboxylic acid
  • AIDS-058131

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
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0035 0 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1836 0.7256 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0037 0.0037
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0037 0.0037
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1836 0.7256 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.2517 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0037 0.0037
Echinococcus granulosus thymidylate synthase 0.0698 0.267 0.267
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0698 0.267 0.1674
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0037 0.0037
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1836 0.7256 0.5
Brugia malayi Dihydrofolate reductase 0.2517 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.2517 1 1
Chlamydia trachomatis dihydrofolate reductase 0.2517 1 0.5
Schistosoma mansoni dihydrofolate reductase 0.2517 1 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0698 0.267 0.267
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.2517 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0332 0.1196 0.1649
Schistosoma mansoni alpha-glucosidase 0.0136 0.0406 0.0406
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0037 0.0037
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0037 0.0037
Echinococcus granulosus dihydrofolate reductase 0.2517 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0037 0.0037
Onchocerca volvulus 0.0698 0.267 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0158 0.0495 0.0495
Echinococcus multilocularis dihydrofolate reductase 0.2517 1 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0158 0.0495 0.0495
Brugia malayi thymidylate synthase 0.0698 0.267 0.267
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1836 0.7256 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0158 0.0495 0.0495
Schistosoma mansoni alpha-glucosidase 0.0136 0.0406 0.0406
Brugia malayi Glycosyl hydrolases family 31 protein 0.0158 0.0495 0.0495
Loa Loa (eye worm) dihydrofolate reductase 0.2517 1 1
Echinococcus multilocularis thymidylate synthase 0.0698 0.267 0.267
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0037 0.0037
Echinococcus granulosus lysosomal alpha glucosidase 0.0158 0.0495 0.0495
Trichomonas vaginalis conserved hypothetical protein 0.0332 0.1196 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0037 0.0037
Loa Loa (eye worm) thymidylate synthase 0.0698 0.267 0.267
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0035 0 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1836 0.7256 0.5
Brugia malayi hypothetical protein 0.0332 0.1196 0.1196
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1836 0.7256 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 4.8 % Apoptotic activity against human K562 cell line at 10 uM after 8 hrs ChEMBL. 16970408
Activity (functional) = 4.8 % Apoptotic activity against human K562 cell line at 10 uM after 8 hrs ChEMBL. 16970408
Activity (functional) = 5.7 % Apoptotic activity against human K562 cell line at 10 uM after 16 hrs ChEMBL. 16970408
Activity (functional) = 5.7 % Apoptotic activity against human K562 cell line at 10 uM after 16 hrs ChEMBL. 16970408
Activity (functional) = 6.2 % Apoptotic activity against human K562 cell line at 10 uM after 48 hrs ChEMBL. 16970408
Activity (functional) = 6.2 % Apoptotic activity against human K562 cell line at 10 uM after 48 hrs ChEMBL. 16970408
Activity (functional) = 6.8 % Apoptotic activity against human K562 cell line at 10 uM after 24 hrs ChEMBL. 16970408
Activity (functional) = 6.8 % Apoptotic activity against human K562 cell line at 10 uM after 24 hrs ChEMBL. 16970408
Survival (functional) = 100 % Antiparasitic activity against Schistosoma japonicum assessed as worm survival at 50 uM incubated for 16 hrs measured after 72 hrs ChEMBL. 23707253

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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