Detailed information for compound 1295883

Basic information

Technical information
  • TDR Targets ID: 1295883
  • Name: Oprea1_606110
  • MW: 389.426 | Formula: C18H19N3O5S
  • H donors: 2 H acceptors: 3 LogP: 3.69 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(CCNC(=S)NC(=O)c2cccc(c2)[N+](=O)[O-])ccc1OC
  • InChi: 1S/C18H19N3O5S/c1-25-15-7-6-12(10-16(15)26-2)8-9-19-18(27)20-17(22)13-4-3-5-14(11-13)21(23)24/h3-7,10-11H,8-9H2,1-2H3,(H2,19,20,22,27)
  • InChiKey: OZTMJSBGKPNAQQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • SR-01000630722-1
  • ZINC01028272

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0331 0.0822
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0331 0.0331
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0331 0.0331
Onchocerca volvulus 0.0012 0.0331 0.5
Brugia malayi TAR-binding protein 0.0076 0.4027 0.4027
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0331 0.0331
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0331 0.0331
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.4027 0.4027
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0331 0.0331
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.4027 0.4027
Loa Loa (eye worm) hypothetical protein 0.0012 0.0331 0.0331
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0331 0.0331
Schistosoma mansoni coup transcription factor 0.0012 0.0331 0.0822
Brugia malayi ecdysteroid receptor 0.0012 0.0331 0.0331
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0331 0.0822
Loa Loa (eye worm) hypothetical protein 0.0012 0.0331 0.0331
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0331 0.0331
Loa Loa (eye worm) hypothetical protein 0.0012 0.0331 0.0331
Echinococcus multilocularis tar DNA binding protein 0.0076 0.4027 0.4027
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0331 0.0331
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0331 0.0331
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0331 0.0331
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0331 0.0331
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0331 0.0822
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0331 0.0331
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0331 0.0331
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0331 0.0331
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0331 0.0331
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0331 0.0331
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0331 0.0331
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0331 0.0331
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0331 0.0822
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0331 0.0331
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0331 0.0822
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0331 0.0331
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0331 0.0331
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0331 0.0331
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0331 0.0331
Brugia malayi nuclear receptor NHR-88 0.0012 0.0331 0.0331
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4027 1
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0331 0.0331
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0331 0.0331
Brugia malayi steroid hormone receptor 0.0012 0.0331 0.0331
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0331 0.0331
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4027 1
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0331 0.0822
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0331 0.0331
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0331 0.0331
Loa Loa (eye worm) hypothetical protein 0.0012 0.0331 0.0331
Loa Loa (eye worm) TAR-binding protein 0.0076 0.4027 0.4027
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0331 0.0331
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0331 0.0822
Loa Loa (eye worm) RNA binding protein 0.0076 0.4027 0.4027
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0331 0.0331
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0331 0.0331
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0331 0.0331
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0331 0.0331
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0331 0.0331
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4027 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4027 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0331 0.0331
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0331 0.0822
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0331 0.0331
Loa Loa (eye worm) hypothetical protein 0.0012 0.0331 0.0331
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0331 0.0822
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0331 0.0331
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0331 0.0331
Echinococcus granulosus tar DNA binding protein 0.0076 0.4027 0.4027
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0331 0.0822
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0331 0.0331
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0331 0.0822
Brugia malayi nuclear hormone receptor 0.0012 0.0331 0.0331
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0331 0.0331
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.0331 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.0331 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0331 0.0331
Brugia malayi RNA binding protein 0.0076 0.4027 0.4027
Loa Loa (eye worm) hypothetical protein 0.0012 0.0331 0.0331
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4027 1
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.0331 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0331 0.0331
Loa Loa (eye worm) hypothetical protein 0.0012 0.0331 0.0331
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0331 0.0822
Loa Loa (eye worm) hypothetical protein 0.0012 0.0331 0.0331

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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 (binding) 19.9526 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] 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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