Detailed information for compound 84114

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 541.608 | Formula: C26H34F7NOS
  • H donors: 0 H acceptors: 0 LogP: 8.54 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: C=CC[C@H](OCC(C(C(F)(F)F)(F)F)(F)F)CC/C(=C\C=C/CC/C=C\[C@@H]1CSC(=N1)[C@@H]1C[C@@H]1C)/C
  • InChi: 1S/C26H34F7NOS/c1-4-10-21(35-17-24(27,28)25(29,30)26(31,32)33)14-13-18(2)11-8-6-5-7-9-12-20-16-36-23(34-20)22-15-19(22)3/h4,6,8-9,11-12,19-22H,1,5,7,10,13-17H2,2-3H3/b8-6+,12-9-,18-11+/t19-,20?,21-,22+/m0/s1
  • InChiKey: HGCDJQSTTNFSJA-ZFMDOWICSA-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 malate dehydrogenase, putative 0.0281 1 1
Echinococcus multilocularis L lactate dehydrogenase B chain 0.0281 1 1
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0109 0.3162 1
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0109 0.3162 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0109 0.3162 1
Echinococcus multilocularis malate dehydrogenase 0.0109 0.3162 0.3162
Trichomonas vaginalis malate dehydrogenase, putative 0.0109 0.3162 1
Schistosoma mansoni L-lactate dehydrogenase 0.0109 0.3162 0.3162
Mycobacterium ulcerans malate dehydrogenase 0.0109 0.3162 0.5
Trypanosoma brucei glycosomal malate dehydrogenase 0.0109 0.3162 1
Loa Loa (eye worm) malate dehydrogenase 0.0109 0.3162 0.3162
Mycobacterium leprae PROBABLE MALATE DEHYDROGENASE MDH 0.0109 0.3162 0.5
Leishmania major malate dehydrogenase, putative 0.0281 1 1
Schistosoma mansoni malate dehydrogenase 0.0109 0.3162 0.3162
Trypanosoma brucei cytosolic malate dehydrogenase 0.0109 0.3162 1
Echinococcus granulosus cytosolic malate dehydrogenase 0.0109 0.3162 0.3162
Leishmania major cytosolic malate dehydrogenase 0.0109 0.3162 0.3162
Schistosoma mansoni L-lactate dehydrogenase 0.0281 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0109 0.3162 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0109 0.3162 1
Toxoplasma gondii lactate dehydrogenase LDH2 0.0281 1 1
Echinococcus multilocularis malate dehydrogenase 0.0109 0.3162 0.3162
Echinococcus granulosus lactate dehydrogenase protein 0.0281 1 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0109 0.3162 1
Schistosoma mansoni malate dehydrogenase 0.0109 0.3162 0.3162
Trichomonas vaginalis malate dehydrogenase, putative 0.0109 0.3162 1
Schistosoma mansoni malate dehydrogenase 0.0109 0.3162 0.3162
Leishmania major glycosomal malate dehydrogenase 0.0109 0.3162 0.3162
Trypanosoma brucei mitochondrial malate dehydrogenase 0.0109 0.3162 1
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0109 0.3162 0.3162
Trichomonas vaginalis malate dehydrogenase, putative 0.0109 0.3162 1
Leishmania major malate dehydrogenase, putative 0.0109 0.3162 0.3162
Loa Loa (eye worm) malate dehydrogenase 0.0109 0.3162 0.3162
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0109 0.3162 1
Entamoeba histolytica malate dehydrogenase, putative 0.0109 0.3162 0.3162
Plasmodium falciparum lactate dehydrogenase, putative 0.0109 0.3162 0.3162
Schistosoma mansoni malate dehydrogenase 0.0281 1 1
Toxoplasma gondii malate dehydrogenase MDH 0.0281 1 1
Echinococcus granulosus cytosolic malate dehydrogenase 0.0109 0.3162 0.3162
Entamoeba histolytica malate dehydrogenase,cytoplasmic, putative 0.0109 0.3162 0.3162
Trichomonas vaginalis malate dehydrogenase, putative 0.0053 0.0933 0.2949
Plasmodium falciparum L-lactate dehydrogenase 0.0281 1 1
Chlamydia trachomatis malate dehydrogenase 0.0109 0.3162 0.5
Echinococcus granulosus L lactate dehydrogenase B chain 0.0281 1 1
Echinococcus multilocularis lactate dehydrogenase a 0.0281 1 1
Leishmania major mitochondrial malate dehydrogenase 0.0109 0.3162 0.3162
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0109 0.3162 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0053 0.0933 0.2949
Trypanosoma brucei malate dehydrogenase-related 0.0109 0.3162 1
Brugia malayi Malate dehydrogenase, cytoplasmic 0.0109 0.3162 0.3162
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0109 0.3162 0.3162
Trichomonas vaginalis malate dehydrogenase, putative 0.0109 0.3162 1
Echinococcus granulosus lactate dehydrogenase a 0.0281 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0109 0.3162 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0109 0.3162 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0109 0.3162 1
Plasmodium vivax lactate dehydrogenase 0.0281 1 1
Echinococcus multilocularis lactate dehydrogenase a 0.0281 1 1
Brugia malayi Probable malate dehydrogenase, mitochondrial precursor 0.0109 0.3162 0.3162
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0109 0.3162 1
Echinococcus multilocularis L lactate dehydrogenase 0.0172 0.5652 0.5652
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.0281 1 0.5
Plasmodium vivax lactate/malate dehydrogenase, putative 0.0109 0.3162 0.3162
Mycobacterium tuberculosis Probable malate dehydrogenase Mdh 0.0109 0.3162 0.5
Trypanosoma cruzi malate dehydrogenase, putative 0.0109 0.3162 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0109 0.3162 1
Loa Loa (eye worm) hypothetical protein 0.0281 1 1
Leishmania major malate dehydrogenase 0.0109 0.3162 0.3162
Toxoplasma gondii lactate dehydrogenase LDH1 0.0281 1 1
Echinococcus multilocularis lactate dehydrogenase protein 0.0281 1 1
Echinococcus granulosus malate dehydrogenase 0.0109 0.3162 0.3162
Trichomonas vaginalis malate dehydrogenase, putative 0.0109 0.3162 1
Plasmodium vivax malate dehydrogenase, putative 0.0281 1 1
Trypanosoma cruzi mitochondrial malate dehydrogenase, putative 0.0109 0.3162 1
Giardia lamblia Malate dehydrogenase 0.0109 0.3162 1
Echinococcus granulosus L lactate dehydrogenase 0.0172 0.5652 0.5652
Trichomonas vaginalis malate dehydrogenase, putative 0.0109 0.3162 1
Trypanosoma cruzi malate dehydrogenase, putative 0.0109 0.3162 1
Echinococcus granulosus malate dehydrogenase 0.0109 0.3162 0.3162
Echinococcus multilocularis lactate dehydrogenase a 0.0281 1 1
Plasmodium falciparum malate dehydrogenase 0.0281 1 1
Echinococcus granulosus lactate dehydrogenase a 0.0281 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0109 0.3162 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) > 10 uM Tested for 50% growth inhibitory concentration by using MCF-7 cell lines. ChEMBL. 11960501
IC50 (functional) = 5.4 uM Inhibition of tubulin polymerization in human ovarian cancer cell lines ChEMBL. 11960501
Inhibition (functional) = 12 % Tested for colchicine binding inhibition, using human ovarian cancer cell lines (at 5 microM ) ChEMBL. 11960501

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

1 literature reference was collected for this gene.

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