Detailed information for compound 1337884

Basic information

Technical information
  • TDR Targets ID: 1337884
  • Name: T5405124
  • MW: 382.433 | Formula: C20H18N2O4S
  • H donors: 1 H acceptors: 3 LogP: 3.2 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1NC(=O)CN1c2cccc3c2c(S1(=O)=O)ccc3)C
  • InChi: 1S/C20H18N2O4S/c1-13-9-10-17(26-2)15(11-13)21-19(23)12-22-16-7-3-5-14-6-4-8-18(20(14)16)27(22,24)25/h3-11H,12H2,1-2H3,(H,21,23)
  • InChiKey: KIGFOWQCAKAUBE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ZINC05701403
  • Oprea1_263331

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
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 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0074 1
Mycobacterium leprae Chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase). 0.0087 0.2096 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0074 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0074 1
Schistosoma mansoni hypothetical protein 0.04 1 1
Onchocerca volvulus 0.0028 0.0622 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0074 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.009 0.0074
Mycobacterium ulcerans chorismate synthase 0.0176 0.434 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0074 1
Entamoeba histolytica hypothetical protein 0.0035 0.0801 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1306 1
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0801 0.0787
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0622 0.4169
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0074 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.1416 0.1403
Toxoplasma gondii chorismate synthase, putative 0.0176 0.434 1
Entamoeba histolytica hypothetical protein 0.0035 0.0801 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0074 1
Echinococcus granulosus geminin 0.0205 0.5072 0.5027
Chlamydia trachomatis chorismate synthase 0.0176 0.434 0.5
Schistosoma mansoni cpg binding protein 0.003 0.0662 0.0648
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1306 0.1293
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0074 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0074 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0801 0.0718
Echinococcus multilocularis geminin 0.0205 0.5072 0.5027
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1306 1
Echinococcus multilocularis dnaJ subfamily B 0.04 1 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0133 0.0044
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0074 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0074 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0074 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0074 1
Schistosoma mansoni cpg binding protein 0.003 0.0662 0.0648
Schistosoma mansoni cpg binding protein 0.0028 0.0622 0.0608
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1306 0.1227
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0133 0.0044
Plasmodium falciparum chorismate synthase 0.0176 0.434 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0074 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0074 1
Echinococcus granulosus cpg binding protein 0.003 0.0662 0.0578
Echinococcus multilocularis cpg binding protein 0.003 0.0662 0.0578
Brugia malayi CXXC zinc finger family protein 0.0028 0.0622 0.4183
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1306 0.1227
Trichomonas vaginalis helicase, putative 0.0006 0.0074 1
Schistosoma mansoni hypothetical protein 0.0205 0.5072 0.5064
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0801 0.0718
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1306 0.1227
Entamoeba histolytica hypothetical protein 0.0035 0.0801 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0074 1
Schistosoma mansoni hypothetical protein 0.0205 0.5072 0.5064
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1306 0.1227
Entamoeba histolytica hypothetical protein 0.0035 0.0801 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.0801 0.0787
Plasmodium vivax chorismate synthase 0.0176 0.434 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1306 0.1293
Mycobacterium tuberculosis Probable chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase) 0.0087 0.2096 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1306 0.1293
Brugia malayi hypothetical protein 0.0035 0.0801 0.5705
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0074 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.3096 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) 6.5131 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.5113 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 20.5962 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 89.1251 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) 89.1251 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 141.2538 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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