Detailed information for compound 1755305

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 473.587 | Formula: C27H27N3O3S
  • H donors: 1 H acceptors: 4 LogP: 3.98 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1[C@H]2CCN([C@H]2c2c(N1C)ccc(c2)c1ccc(cc1)C#N)S(=O)(=O)c1ccc(cc1)C
  • InChi: 1S/C27H27N3O3S/c1-18-3-10-22(11-4-18)34(32,33)30-14-13-23-26(17-31)29(2)25-12-9-21(15-24(25)27(23)30)20-7-5-19(16-28)6-8-20/h3-12,15,23,26-27,31H,13-14,17H2,1-2H3/t23-,26+,27-/m1/s1
  • InChiKey: OCTPJBYCZHYWPY-DURWQBQJSA-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 paired box 8 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_139945 All targets in OG5_139945
Loa Loa (eye worm) pax transcription factor protein 2 Get druggable targets OG5_139945 All targets in OG5_139945
Brugia malayi Pax transcription factor protein 2 Get druggable targets OG5_139945 All targets in OG5_139945
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
Leishmania major polypeptide deformylase-like protein, putative 0.0361 0.276 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0235 0.1193 1
Schistosoma mansoni RAR-like nuclear receptor 0.0235 0.1193 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0235 0.1193 0.5
Trypanosoma brucei Peptide deformylase 2 0.0361 0.276 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0235 0.1193 0.6323
Brugia malayi Nuclear hormone receptor-like 1 0.0235 0.1193 0.5996
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0235 0.1193 0.5
Loa Loa (eye worm) hypothetical protein 0.0235 0.1193 0.6323
Treponema pallidum polypeptide deformylase (def) 0.0947 1 0.5
Toxoplasma gondii hypothetical protein 0.0947 1 0.5
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0361 0.276 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0235 0.1193 0.5996
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0235 0.1193 0.6323
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0235 0.1193 1
Onchocerca volvulus 0.0235 0.1193 0.6323
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0235 0.1193 1
Echinococcus multilocularis FTZ F1 alpha 0.0235 0.1193 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0235 0.1193 0.6323
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0235 0.1193 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0235 0.1193 0.5996
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0235 0.1193 1
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0947 1 0.5
Brugia malayi nuclear hormone receptor 0.0235 0.1193 0.5996
Mycobacterium ulcerans peptide deformylase 0.0947 1 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0235 0.1193 0.6323
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0947 1 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0235 0.1193 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0235 0.1193 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0235 0.1193 0.5996
Brugia malayi ecdysteroid receptor 0.0235 0.1193 0.5996
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0235 0.1193 1
Trypanosoma cruzi Peptide deformylase 2, putative 0.0361 0.276 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0235 0.1193 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0235 0.1193 0.5996
Onchocerca volvulus Protein ultraspiracle homolog 0.0235 0.1193 0.6323
Brugia malayi Pax transcription factor protein 2 0.0291 0.1887 1
Brugia malayi nuclear receptor NHR-88 0.0235 0.1193 0.5996
Plasmodium vivax peptide deformylase, putative 0.0947 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0235 0.1193 0.5996
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0235 0.1193 0.5996
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0235 0.1193 0.5
Brugia malayi steroid hormone receptor 0.0235 0.1193 0.5996
Echinococcus granulosus FTZ F1 alpha 0.0235 0.1193 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0235 0.1193 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0235 0.1193 0.6323
Echinococcus multilocularis thyroid hormone receptor alpha 0.0235 0.1193 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0235 0.1193 0.5996
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0235 0.1193 1
Loa Loa (eye worm) matrixin family protein 0.015 0.0154 0.0815
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0235 0.1193 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0235 0.1193 0.6323
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0235 0.1193 0.5996
Echinococcus multilocularis ecdysone induced protein 78C 0.0235 0.1193 1
Schistosoma mansoni nuclear hormone receptor 0.0235 0.1193 0.5
Schistosoma mansoni thyroid hormone receptor 0.0235 0.1193 0.5
Schistosoma mansoni thyroid hormone receptor 0.0235 0.1193 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0235 0.1193 0.5
Onchocerca volvulus 0.0291 0.1887 1
Loa Loa (eye worm) hypothetical protein 0.0235 0.1193 0.6323
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0947 1 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0235 0.1193 1
Schistosoma mansoni coup transcription factor 0.0235 0.1193 0.5
Loa Loa (eye worm) pax transcription factor protein 2 0.0291 0.1887 1
Loa Loa (eye worm) hypothetical protein 0.0235 0.1193 0.6323
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0235 0.1193 0.5996
Loa Loa (eye worm) hypothetical protein 0.0235 0.1193 0.6323
Schistosoma mansoni retinoic acid receptor RXR 0.0235 0.1193 0.5
Plasmodium falciparum peptide deformylase 0.0947 1 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0235 0.1193 0.5996
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0235 0.1193 0.5996
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0235 0.1193 0.6323
Loa Loa (eye worm) hypothetical protein 0.0235 0.1193 0.6323
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0235 0.1193 0.5996
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0235 0.1193 0.5996
Loa Loa (eye worm) hypothetical protein 0.0235 0.1193 0.6323
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0235 0.1193 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0235 0.1193 0.6323
Loa Loa (eye worm) hypothetical protein 0.0235 0.1193 0.6323
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0235 0.1193 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0235 0.1193 0.5996
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0235 0.1193 1
Trypanosoma cruzi Peptide deformylase 2, putative 0.0361 0.276 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0235 0.1193 0.6323
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0235 0.1193 0.5
Loa Loa (eye worm) hypothetical protein 0.0235 0.1193 0.6323
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0235 0.1193 0.5996
Trypanosoma brucei Polypeptide deformylase 1 0.0361 0.276 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0235 0.1193 0.6323
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0361 0.276 0.5

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 7.55 uM PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 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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