Detailed information for compound 1700024

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-/m0/s1
  • InChiKey: MCGREOMKUHVQQT-FDJWOJMMSA-N  

Network

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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) hexokinase 0.0506 0.6181 0.6128
Onchocerca volvulus 0.0807 1 1
Echinococcus multilocularis hexokinase 0.0807 1 0.5
Trypanosoma brucei hexokinase, putative 0.0807 1 1
Loa Loa (eye worm) hypothetical protein 0.055 0.6741 0.6696
Echinococcus granulosus hexokinase 0.0807 1 0.5
Loa Loa (eye worm) hexokinase type II 0.0807 1 1
Entamoeba histolytica hexokinase 2 0.0807 1 0.5
Brugia malayi hexokinase type II 0.0257 0.3009 0.3009
Echinococcus granulosus hexokinase type 2 0.0807 1 0.5
Echinococcus multilocularis hexokinase 0.0807 1 0.5
Entamoeba histolytica hexokinase 1 0.0807 1 0.5
Leishmania major hexokinase, putative 0.0807 1 1
Onchocerca volvulus 0.0807 1 1
Plasmodium vivax hexokinase, putative 0.0807 1 1
Brugia malayi Hexokinase family protein 0.0807 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0273 0.0138
Trypanosoma cruzi hexokinase, putative 0.0807 1 1
Brugia malayi hypothetical protein 0.003 0.0137 0.0137
Plasmodium falciparum hexokinase 0.0807 1 1
Schistosoma mansoni hexokinase 0.0807 1 1
Loa Loa (eye worm) hexokinase 0.0807 1 1
Echinococcus granulosus hexokinase 0.0807 1 0.5
Loa Loa (eye worm) hexokinase 0.025 0.2922 0.2823
Onchocerca volvulus 0.0807 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0515 0.0515
Echinococcus multilocularis hexokinase type 2 0.0807 1 0.5
Echinococcus multilocularis hexokinase 0.0807 1 0.5
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
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0515 0.0383
Toxoplasma gondii hexokinase 0.0807 1 1
Trypanosoma brucei hexokinase 0.0807 1 1
Leishmania major hexokinase, putative 0.0807 1 1
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
Loa Loa (eye worm) hypothetical protein 0.0257 0.3009 0.2912
Echinococcus granulosus hexokinase 0.0807 1 0.5
Treponema pallidum hexokinase (hxk) 0.0807 1 0.5
Brugia malayi Hexokinase family protein 0.025 0.2922 0.2922
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0515 0.0515
Brugia malayi Hexokinase family protein 0.0506 0.6181 0.6181

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (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.

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