Detailed information for compound 1075419

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 516.613 | Formula: C24H32N6O5S
  • H donors: 3 H acceptors: 5 LogP: 2.8 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@@H]([C@H]1NC(=O)c2coc(n2)[C@@H](NC(=O)[C@H]2N=C([C@@H](NC(=O)c3nc1sc3)C)O[C@@H]2C)C(C)C)C
  • InChi: 1S/C24H32N6O5S/c1-7-11(4)17-24-27-15(9-36-24)20(32)25-12(5)22-30-18(13(6)35-22)21(33)28-16(10(2)3)23-26-14(8-34-23)19(31)29-17/h8-13,16-18H,7H2,1-6H3,(H,25,32)(H,28,33)(H,29,31)/t11-,12-,13+,16-,17+,18-/m0/s1
  • InChiKey: MQIAICAGVFTAAN-ZIYJYRAWSA-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
Entamoeba histolytica hypothetical protein 0.00271936 0.0668152 0.0726478
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.00271936 0.0668152 0.0726478
Plasmodium falciparum 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.00271936 0.0668152 1
Loa Loa (eye worm) hypothetical protein 0.00271936 0.0668152 0.0726478
Wolbachia endosymbiont of Brugia malayi phosphatase 0.000800652 0 0.5
Echinococcus multilocularis synaptic glycoprotein sc2 0.00271936 0.0668152 0.167062
Mycobacterium ulcerans short chain dehydrogenase 0.0148171 0.488096 0.488096
Echinococcus granulosus hormone sensitive lipase 0.0122856 0.399942 1
Trichomonas vaginalis conserved hypothetical protein 0.00271936 0.0668152 0.0726478
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0122856 0.399942 1
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.00271936 0.0668152 0.0726478
Entamoeba histolytica trans-2,3-enoyl-CoA reductase, putative 0.00271936 0.0668152 0.0726478
Onchocerca volvulus 0.00271936 0.0668152 1
Trichomonas vaginalis conserved hypothetical protein 0.00271936 0.0668152 0.0726478
Entamoeba histolytica 3-oxo-5-alpha-steroid 4-dehydrogenase domain-containing protein 0.00271936 0.0668152 0.0726478
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.00271936 0.0668152 0.0726478
Schistosoma mansoni synaptic glycoprotein sc2 related 0.00271936 0.0668152 0.167062
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0272117 0.919713 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0148171 0.488096 0.488096
Treponema pallidum phosphoglycolate phosphatase 0.000800652 0 0.5
Brugia malayi 3-oxo-5-alpha-steroid 4-dehydrogenase 1 0.0272117 0.919713 1
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.0272117 0.919713 1
Loa Loa (eye worm) hypothetical protein 0.0122856 0.399942 0.434855
Plasmodium vivax polyprenol reductase, putative 0.00271936 0.0668152 1
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0272117 0.919713 1
Giardia lamblia Synaptic glycoprotein SC2 0.00271936 0.0668152 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0272117 0.919713 1
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0122856 0.399942 1
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.0272117 0.919713 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0122856 0.399942 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.00271936 0.0668152 0.0726478
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.00271936 0.0668152 0.0726478
Chlamydia trachomatis phosphoglycolate phosphatase 0.000800652 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0272117 0.919713 0.919713
Echinococcus granulosus 3 oxo 5 alpha steroid 4 dehydrogenase C terminal 0.00271936 0.0668152 0.167062
Loa Loa (eye worm) hypothetical protein 0.0272117 0.919713 1
Echinococcus multilocularis 3 oxo 5 alpha steroid 4 dehydrogenase, C terminal 0.00271936 0.0668152 0.167062
Echinococcus granulosus synaptic glycoprotein sc2 0.00271936 0.0668152 0.167062
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0295173 1 1
Brugia malayi Synaptic glycoprotein SC2 0.00271936 0.0668152 0.0726478
Mycobacterium ulcerans epoxide hydrolase EphA 0.0295173 1 1
Treponema pallidum phosphoglycolate phosphatase 0.000800652 0 0.5
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0272117 0.919713 1
Plasmodium falciparum polyprenol reductase, putative 0.00271936 0.0668152 1
Loa Loa (eye worm) hypothetical protein 0.00271936 0.0668152 0.0726478
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0272117 0.919713 1
Plasmodium vivax 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.00271936 0.0668152 1
Schistosoma mansoni synaptic glycoprotein sc2 related 0.00271936 0.0668152 0.167062
Mycobacterium leprae Probable hydrolase 0.000800652 0 0.5
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.00271936 0.0668152 0.0726478
Entamoeba histolytica steroid 5-alpha reductase, putative 0.0272117 0.919713 1
Echinococcus multilocularis hormone sensitive lipase 0.0122856 0.399942 1
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0272117 0.919713 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2.3 uM Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 assessed as [3H]hypoxanthine incorporation after 48 hrs by beta-plate liquid scintillation counting ChEMBL. 18973386
IC50 (functional) = 9.2 uM Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 by fluorescence assay ChEMBL. 18973386

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma brucei gambiense 18973386
Plasmodium falciparum 18973386

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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