Detailed information for compound 1591577

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 602.161 | Formula: C32H44ClN3O6
  • H donors: 3 H acceptors: 5 LogP: 4.69 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3c(C2=O)cc(cc3)NC(=O)[C@@H](N)C)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3.Cl
  • InChi: 1S/C32H43N3O6.ClH/c1-7-30(5)15-24(31(6)17(2)10-12-32(18(3)26(30)37)13-11-23(36)25(31)32)41-29(40)35-16-20-8-9-21(14-22(20)28(35)39)34-27(38)19(4)33;/h7-9,14,17-19,24-26,37H,1,10-13,15-16,33H2,2-6H3,(H,34,38);1H/t17-,18+,19+,24-,25+,26+,30-,31+,32+;/m1./s1
  • InChiKey: VIHSMKGABLQVTR-KZXDOAJZSA-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
Trypanosoma brucei mitochondrial malate dehydrogenase 0.0463 0.6708 0.7271
Trypanosoma cruzi mitochondrial malate dehydrogenase, putative 0.0463 0.6708 0.7271
Schistosoma mansoni malate dehydrogenase 0.0529 1 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0507 0.8878 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0507 0.8878 1
Echinococcus granulosus lactate dehydrogenase a 0.0529 1 1
Plasmodium vivax lactate dehydrogenase 0.0529 1 1
Schistosoma mansoni malate dehydrogenase 0.0507 0.8878 0.8763
Loa Loa (eye worm) malate dehydrogenase 0.0507 0.8878 0.6591
Brugia malayi Malate dehydrogenase, cytoplasmic 0.0507 0.8878 0.6591
Leishmania major cytosolic malate dehydrogenase 0.0507 0.8878 0.8763
Trichomonas vaginalis malate dehydrogenase, putative 0.0347 0.0926 0.1043
Mycobacterium leprae PROBABLE MALATE DEHYDROGENASE MDH 0.0507 0.8878 0.5
Plasmodium falciparum L-lactate dehydrogenase 0.0529 1 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0507 0.8878 1
Echinococcus multilocularis lactate dehydrogenase a 0.0529 1 1
Leishmania major malate dehydrogenase 0.0463 0.6708 0.6372
Trichomonas vaginalis malate dehydrogenase, putative 0.0507 0.8878 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0507 0.8878 1
Echinococcus granulosus cytosolic malate dehydrogenase 0.0507 0.8878 0.6591
Mycobacterium ulcerans malate dehydrogenase 0.0507 0.8878 0.5
Leishmania major mitochondrial malate dehydrogenase 0.0463 0.6708 0.6372
Trichomonas vaginalis malate dehydrogenase, putative 0.0507 0.8878 1
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0507 0.8878 0.6591
Echinococcus multilocularis L lactate dehydrogenase B chain 0.0529 1 1
Echinococcus multilocularis lactate dehydrogenase a 0.0529 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0507 0.8878 1
Echinococcus granulosus cytosolic malate dehydrogenase 0.0507 0.8878 0.6591
Loa Loa (eye worm) hypothetical protein 0.0529 1 1
Toxoplasma gondii lactate dehydrogenase LDH1 0.0529 1 0.5
Schistosoma mansoni malate dehydrogenase 0.0463 0.6708 0.6372
Toxoplasma gondii malate dehydrogenase MDH 0.0529 1 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0507 0.8878 1
Echinococcus granulosus lactate dehydrogenase a 0.0529 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0507 0.8878 1
Giardia lamblia Malate dehydrogenase 0.0507 0.8878 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0507 0.8878 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0507 0.8878 1
Trypanosoma brucei glycosomal malate dehydrogenase 0.0463 0.6708 0.7271
Echinococcus multilocularis lactate dehydrogenase a 0.0529 1 1
Schistosoma mansoni L-lactate dehydrogenase 0.0529 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0507 0.8878 1
Echinococcus granulosus L lactate dehydrogenase B chain 0.0529 1 1
Chlamydia trachomatis malate dehydrogenase 0.0507 0.8878 0.5
Trypanosoma cruzi malate dehydrogenase, putative 0.0463 0.6708 0.7271
Leishmania major glycosomal malate dehydrogenase 0.0463 0.6708 0.6372
Toxoplasma gondii lactate dehydrogenase LDH2 0.0529 1 0.5
Echinococcus granulosus lactate dehydrogenase protein 0.0529 1 1
Plasmodium falciparum malate dehydrogenase 0.0529 1 1
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0507 0.8878 1
Entamoeba histolytica malate dehydrogenase, putative 0.0529 1 1
Leishmania major malate dehydrogenase, putative 0.0529 1 1
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0463 0.6708 0.7271
Trypanosoma brucei cytosolic malate dehydrogenase 0.0507 0.8878 1
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0463 0.6708 0.7271
Schistosoma mansoni malate dehydrogenase 0.0507 0.8878 0.8763
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0507 0.8878 0.6591
Trichomonas vaginalis malate dehydrogenase, putative 0.0507 0.8878 1
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.0529 1 0.5
Plasmodium vivax malate dehydrogenase, putative 0.0529 1 1
Echinococcus multilocularis lactate dehydrogenase protein 0.0529 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0507 0.8878 1
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0507 0.8878 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0507 0.8878 1
Mycobacterium tuberculosis Probable malate dehydrogenase Mdh 0.0507 0.8878 0.5

Activities

No activities found for this compound.

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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