Detailed information for compound 1700960

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 522.656 | Formula: C29H34N2O5S
  • H donors: 1 H acceptors: 3 LogP: 4.12 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@@H]1CCCN1c1ccc2c(c1)O[C@@H](COCc1ccccc1)CN(S2(=O)=O)[C@@H](c1ccccc1)C
  • InChi: 1S/C29H34N2O5S/c1-22(24-11-6-3-7-12-24)31-18-27(21-35-20-23-9-4-2-5-10-23)36-28-17-25(14-15-29(28)37(31,33)34)30-16-8-13-26(30)19-32/h2-7,9-12,14-15,17,22,26-27,32H,8,13,16,18-21H2,1H3/t22-,26+,27-/m1/s1
  • InChiKey: MCGREOMKUHVQQT-VYCLJVNGSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Loa Loa (eye worm) hypothetical protein 0.0257 0.3009 0.2912
Trypanosoma cruzi hexokinase, putative 0.0807 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0515 0.0383
Entamoeba histolytica hexokinase 1 0.0807 1 0.5
Echinococcus granulosus hexokinase type 2 0.0807 1 0.5
Plasmodium vivax hexokinase, putative 0.0807 1 1
Loa Loa (eye worm) hypothetical protein 0.055 0.6741 0.6696
Leishmania major hexokinase, putative 0.0807 1 1
Brugia malayi Hexokinase family protein 0.0506 0.6181 0.6181
Echinococcus multilocularis hexokinase 0.0807 1 0.5
Trypanosoma brucei hexokinase 0.0807 1 1
Brugia malayi Hexokinase family protein 0.0807 1 1
Treponema pallidum hexokinase (hxk) 0.0807 1 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0515 0.0383
Schistosoma mansoni hexokinase 0.0807 1 1
Brugia malayi hexokinase type II 0.0257 0.3009 0.3009
Toxoplasma gondii hexokinase 0.0807 1 1
Plasmodium falciparum hexokinase 0.0807 1 1
Echinococcus multilocularis hexokinase 0.0807 1 0.5
Echinococcus multilocularis hexokinase type 2 0.0807 1 0.5
Trypanosoma brucei hexokinase 0.0807 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0273 0.0273
Loa Loa (eye worm) hexokinase 0.0807 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0515 0.0515
Brugia malayi Hexokinase family protein 0.025 0.2922 0.2922
Loa Loa (eye worm) hypothetical protein 0.0041 0.0273 0.0138
Onchocerca volvulus 0.0807 1 1
Loa Loa (eye worm) hypothetical protein 0.0257 0.3009 0.2912
Echinococcus multilocularis hexokinase 0.0807 1 0.5
Loa Loa (eye worm) hexokinase 0.0807 1 1
Onchocerca volvulus 0.0807 1 1
Leishmania major hexokinase, putative 0.0807 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0515 0.0515
Brugia malayi hypothetical protein 0.003 0.0137 0.0137
Loa Loa (eye worm) hexokinase type II 0.0807 1 1
Onchocerca volvulus 0.0807 1 1
Trypanosoma brucei hexokinase, putative 0.0807 1 1
Entamoeba histolytica hexokinase 2 0.0807 1 0.5
Echinococcus granulosus hexokinase 0.0807 1 0.5
Echinococcus granulosus hexokinase 0.0807 1 0.5
Echinococcus granulosus hexokinase 0.0807 1 0.5
Trypanosoma cruzi hexokinase, putative 0.0807 1 1
Loa Loa (eye worm) hexokinase 0.0506 0.6181 0.6128
Loa Loa (eye worm) hexokinase 0.025 0.2922 0.2823

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 125.8925 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.