Detailed information for compound 933778

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 552.723 | Formula: C35H36O4S
  • H donors: 0 H acceptors: 0 LogP: 6.53 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1ccc2c(c1)[C@H]1O[C@H](COCc3ccccc3)[C@H]([C@@H]([C@H]1CS2)OCc1ccccc1)OCc1ccccc1
  • InChi: 1S/C35H36O4S/c1-25-17-18-32-29(19-25)33-30(24-40-32)34(37-21-27-13-7-3-8-14-27)35(38-22-28-15-9-4-10-16-28)31(39-33)23-36-20-26-11-5-2-6-12-26/h2-19,30-31,33-35H,20-24H2,1H3/t30-,31+,33+,34+,35+/m0/s1
  • InChiKey: FJKCCJLQXMEEGU-AJZZTTCSSA-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
Echinococcus multilocularis nischarin 0.0162637 0.0288158 0.0288158
Schistosoma mansoni biogenic amine (5HT) receptor 0.0789141 0.224282 0.259277
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0848891 0.242924 0.242924
Plasmodium vivax kinesin-5 0.0432599 0.113043 1
Loa Loa (eye worm) kinesin-like protein KLP2 0.0432599 0.113043 0.195757
Brugia malayi ERG2 and Sigma1 receptor like protein 0.192115 0.577465 1
Brugia malayi Dopamine receptor protein 1 0.058127 0.159427 0.276082
Leishmania major C-8 sterol isomerase-like protein 0.192115 0.577465 1
Plasmodium falciparum kinesin-5 0.0432599 0.113043 1
Schistosoma mansoni kinesin eg-5 0.0432599 0.113043 0.130681
Schistosoma mansoni hypothetical protein 0.284285 0.865031 1
Echinococcus granulosus nischarin 0.0162637 0.0288158 0.0288158
Entamoeba histolytica kinesin, putative 0.0432599 0.113043 0.5
Toxoplasma gondii kinesin motor domain-containing protein 0.0432599 0.113043 1
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0789141 0.224282 0.224282
Echinococcus multilocularis kinesin family 1 0.327545 1 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.00702777 0 0.5
Onchocerca volvulus Nischarin homolog 0.0157833 0.027317 0.5
Giardia lamblia Kinesin-5 0.0432599 0.113043 0.5
Echinococcus granulosus kinesin family 1 0.327545 1 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.192115 0.577465 1
Loa Loa (eye worm) hypothetical protein 0.192115 0.577465 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.192115 0.577465 1
Brugia malayi Kinesin motor domain containing protein 0.0432599 0.113043 0.195757
Loa Loa (eye worm) hypothetical protein 0.058127 0.159427 0.276082
Brugia malayi hypothetical protein 0.0157833 0.027317 0.047305
Schistosoma mansoni amine GPCR 0.0780757 0.221666 0.256252
Loa Loa (eye worm) hypothetical protein 0.0986491 0.285854 0.495016
Echinococcus granulosus tm gpcr rhodopsin 0.0848891 0.242924 0.242924
Echinococcus granulosus biogenic amine 5HT receptor 0.0789141 0.224282 0.224282
Loa Loa (eye worm) hypothetical protein 0.0157833 0.027317 0.047305

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.37 uM Antimalarial activity against Plasmodium falciparum FCR3 after 48 hrs by parasite lactate dehydrogenase assay ChEMBL. 25255435
IC50 (functional) > 100 uM Antimalarial activity against Plasmodium falciparum 3D7 after 48 hrs by parasite lactate dehydrogenase assay ChEMBL. 25255435

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 25255435

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.