Detailed information for compound 1452935

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 314.357 | Formula: C13H18N2O5S
  • H donors: 1 H acceptors: 3 LogP: 0.7 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)NC1CC
  • InChi: 1S/C13H18N2O5S/c1-3-12-11(13(16)19-4-2)9-15(21(17,18)14-12)8-10-6-5-7-20-10/h5-7,9,12,14H,3-4,8H2,1-2H3
  • InChiKey: GNVWAGHLTUOBJB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) transcription factor SMAD2 0.0369 0.9405 0.9405
Loa Loa (eye worm) isocitrate dehydrogenase 0.0033 0.0499 0.0499
Trypanosoma cruzi PAB1-binding protein , putative 0.0076 0.1634 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0099 0.2265 0.2265
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0314 0.7956 0.7956
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0391 1 1
Loa Loa (eye worm) Smad1 0.0025 0.0298 0.0298
Loa Loa (eye worm) hypothetical protein 0.0215 0.5322 0.5322
Echinococcus multilocularis tar DNA binding protein 0.0391 1 1
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0188 0.4615 1
Schistosoma mansoni hypothetical protein 0.0205 0.5057 0.4906
Schistosoma mansoni hypothetical protein 0.0205 0.5057 0.4906
Plasmodium falciparum ataxin-2 like protein, putative 0.0076 0.1634 1
Schistosoma mansoni tar DNA-binding protein 0.0391 1 1
Loa Loa (eye worm) MH1 domain-containing protein 0.0025 0.0298 0.0298
Trypanosoma cruzi PAB1-binding protein , putative 0.0076 0.1634 1
Toxoplasma gondii LsmAD domain-containing protein 0.0076 0.1634 1
Brugia malayi hypothetical protein 0.0076 0.1634 0.1634
Loa Loa (eye worm) RNA binding protein 0.0391 1 1
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0034 0.053 0.0239
Brugia malayi MH2 domain containing protein 0.0369 0.9405 0.9405
Loa Loa (eye worm) MH2 domain-containing protein 0.0369 0.9405 0.9405
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0314 0.7956 0.7956
Brugia malayi latrophilin 2 splice variant baaae 0.0215 0.5322 0.5322
Brugia malayi Latrophilin receptor protein 2 0.0099 0.2265 0.2265
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0033 0.0499 0.0207
Brugia malayi RNA recognition motif domain containing protein 0.0391 1 1
Loa Loa (eye worm) TAR-binding protein 0.0391 1 1
Brugia malayi MH2 domain containing protein 0.0025 0.0298 0.0298
Brugia malayi isocitrate dehydrogenase 0.0033 0.0499 0.0499
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0033 0.0499 0.0207
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0099 0.2265 0.2028
Brugia malayi hypothetical protein 0.0049 0.0924 0.0924
Brugia malayi Isocitrate dehydrogenase 0.0033 0.0499 0.0499
Echinococcus granulosus geminin 0.0205 0.5057 0.4906
Echinococcus multilocularis geminin 0.0205 0.5057 0.4906
Schistosoma mansoni tar DNA-binding protein 0.0391 1 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0099 0.2265 0.2028
Schistosoma mansoni hypothetical protein 0.0099 0.2265 0.2028
Echinococcus granulosus tar DNA binding protein 0.0391 1 1
Echinococcus multilocularis GPCR, family 2 0.0099 0.2265 0.2028
Loa Loa (eye worm) hypothetical protein 0.0314 0.7956 0.7956
Brugia malayi N-terminal motif family protein 0.0188 0.4615 0.4615
Leishmania major hypothetical protein, conserved 0.0076 0.1634 1
Trypanosoma brucei PAB1-binding protein , putative 0.0076 0.1634 1
Schistosoma mansoni hypothetical protein 0.0034 0.053 0.0239
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0033 0.0499 0.0207
Loa Loa (eye worm) hypothetical protein 0.0076 0.1634 0.1634
Schistosoma mansoni tar DNA-binding protein 0.0391 1 1
Loa Loa (eye worm) hypothetical protein 0.0161 0.3897 0.3897
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0033 0.0499 0.0207
Brugia malayi MH1 domain containing protein 0.0025 0.0298 0.0298
Echinococcus multilocularis isocitrate dehydrogenase 0.0033 0.0499 0.0207
Loa Loa (eye worm) hypothetical protein 0.0188 0.4615 0.4615
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0033 0.0499 0.5
Schistosoma mansoni hypothetical protein 0.0099 0.2265 0.2028
Loa Loa (eye worm) MH2 domain-containing protein 0.0025 0.0298 0.0298
Brugia malayi MH2 domain containing protein 0.0025 0.0298 0.0298
Schistosoma mansoni hypothetical protein 0.0099 0.2265 0.2028
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0033 0.0499 0.0207
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0099 0.2265 0.2265
Schistosoma mansoni tar DNA-binding protein 0.0391 1 1
Brugia malayi TAR-binding protein 0.0391 1 1
Loa Loa (eye worm) hypothetical protein 0.0099 0.2265 0.2265
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0099 0.2265 0.2028
Schistosoma mansoni hypothetical protein 0.0099 0.2265 0.2028
Plasmodium falciparum ataxin-2 like protein, putative 0.0076 0.1634 1
Brugia malayi Smad1 0.0025 0.0298 0.0298
Brugia malayi Calcitonin receptor-like protein seb-1 0.0314 0.7956 0.7956
Plasmodium vivax ataxin-2 like protein, putative 0.0076 0.1634 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0034 0.053 0.0239
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0099 0.2265 0.2028
Schistosoma mansoni tar DNA-binding protein 0.0391 1 1
Schistosoma mansoni hypothetical protein 0.0215 0.5322 0.5178
Brugia malayi MH1 domain containing protein 0.0025 0.0298 0.0298
Echinococcus granulosus GPCR family 2 0.0099 0.2265 0.2028
Brugia malayi hypothetical protein 0.0161 0.3897 0.3897
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0033 0.0499 0.0207

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.092 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 63.0957 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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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