Detailed information for compound 1756520

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 549.681 | Formula: C30H35N3O5S
  • H donors: 1 H acceptors: 4 LogP: 3.88 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@@H](N1C[C@H](C)[C@@H](CN(Cc2ccncc2)C)Oc2c(S1(=O)=O)ccc(c2)C#Cc1ccccc1OC)C
  • InChi: 1S/C30H35N3O5S/c1-22-18-33(23(2)21-34)39(35,36)30-12-10-24(9-11-26-7-5-6-8-27(26)37-4)17-28(30)38-29(22)20-32(3)19-25-13-15-31-16-14-25/h5-8,10,12-17,22-23,29,34H,18-21H2,1-4H3/t22-,23-,29+/m0/s1
  • InChiKey: SKMQGQQMIDBVBZ-SBZVUBOMSA-N  

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
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0689 0.4422 0.5
Trypanosoma cruzi histone deacetylase 1, putative 0.0689 0.4422 0.5
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0689 0.4422 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0689 0.4422 0.5
Loa Loa (eye worm) hypothetical protein 0.1192 1 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0689 0.4422 0.5
Onchocerca volvulus 0.0291 0 0.5
Leishmania major histone deacetylase, putative 0.0689 0.4422 0.5
Brugia malayi histone deacetylase 1 (HD1) 0.0689 0.4422 1
Leishmania major histone deacetylase, putative 0.0689 0.4422 0.5
Echinococcus granulosus histone deacetylase 1 0.0689 0.4422 0.5
Toxoplasma gondii hypothetical protein 0.1192 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0689 0.4422 0.5
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.1192 1 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0689 0.4422 0.5
Loa Loa (eye worm) hypothetical protein 0.1192 1 1
Echinococcus multilocularis histone deacetylase 1 0.0689 0.4422 0.5
Schistosoma mansoni histone deacetylase 0.0689 0.4422 0.5
Loa Loa (eye worm) histone deacetylase 3 0.0689 0.4422 0.4422
Trichomonas vaginalis histone deacetylase, putative 0.0689 0.4422 0.5
Loa Loa (eye worm) histone deacetylase 1 0.0689 0.4422 0.4422
Loa Loa (eye worm) hypothetical protein 0.0689 0.4422 0.4422
Brugia malayi Histone deacetylase 1 0.0689 0.4422 1
Echinococcus granulosus histone deacetylase 3 0.0689 0.4422 0.5
Echinococcus multilocularis histone deacetylase 3 0.0689 0.4422 0.5
Brugia malayi histone deacetylase 3 (HD3) 0.0689 0.4422 1
Trichomonas vaginalis histone deacetylase, putative 0.0689 0.4422 0.5
Giardia lamblia Histone deacetylase 0.0689 0.4422 0.5
Entamoeba histolytica histone deacetylase, putative 0.0689 0.4422 0.5
Plasmodium falciparum histone deacetylase 1 0.0689 0.4422 0.5
Schistosoma mansoni histone deacetylase 0.0689 0.4422 0.5
Trypanosoma brucei histone deacetylase 1 0.0689 0.4422 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0689 0.4422 0.5
Plasmodium vivax histone deacetylase 1, putative 0.0689 0.4422 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0689 0.4422 0.5

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 10.86 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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