Detailed information for compound 378372

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1014.14 | Formula: C48H67N15O10
  • H donors: 14 H acceptors: 11 LogP: -3.79 Rotable bonds: 38
    Rule of 5 violations (Lipinski): 4
  • SMILES: CCCCC(C(=O)NC(C(=O)NC(C(=O)N[C@H](C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCN)Cc1c[nH]c2c1cccc2)CCCN=C(N)N)Cc1ccccc1)Cc1nc[nH]c1)CC(=O)O)NC(=O)C
  • InChi: 1S/C48H67N15O10/c1-3-4-14-34(57-27(2)64)42(68)63-39(23-40(65)66)47(73)62-38(22-30-25-53-26-56-30)46(72)60-36(20-28-11-6-5-7-12-28)44(70)59-35(16-10-19-54-48(51)52)43(69)61-37(45(71)58-33(17-18-49)41(50)67)21-29-24-55-32-15-9-8-13-31(29)32/h5-9,11-13,15,24-26,33-39,55H,3-4,10,14,16-23,49H2,1-2H3,(H2,50,67)(H,53,56)(H,57,64)(H,58,71)(H,59,70)(H,60,72)(H,61,69)(H,62,73)(H,63,68)(H,65,66)(H4,51,52,54)/t33?,34?,35?,36-,37?,38?,39?/m1/s1
  • InChiKey: UFZFVTZMHZDTBX-JWVBDJPTSA-N  


Substructure search Similarity search

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
Toxoplasma gondii lactate dehydrogenase LDH1 0.0341 1 1
Loa Loa (eye worm) hypothetical protein 0.0341 1 1
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0098 0.0534 0.0534
Echinococcus multilocularis L lactate dehydrogenase 0.0209 0.4845 0.4845
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0133 0.1893 1
Trypanosoma cruzi malate dehydrogenase, putative 0.0133 0.1893 0.5
Echinococcus multilocularis malate dehydrogenase 0.0133 0.1893 0.1893
Plasmodium vivax lactate dehydrogenase 0.0341 1 1
Schistosoma mansoni malate dehydrogenase 0.0133 0.1893 0.1436
Schistosoma mansoni malate dehydrogenase 0.0133 0.1893 0.1436
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0098 0.0534 0.0534
Entamoeba histolytica malate dehydrogenase, putative 0.0341 1 1
Plasmodium falciparum lactate dehydrogenase, putative 0.0133 0.1893 0.1436
Trichomonas vaginalis malate dehydrogenase, putative 0.0133 0.1893 1
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.0098 0.0534 0.0534
Trichomonas vaginalis malate dehydrogenase, putative 0.0133 0.1893 1
Echinococcus granulosus lactate dehydrogenase protein 0.0341 1 1
Trypanosoma cruzi malate dehydrogenase, putative 0.0133 0.1893 0.5
Echinococcus granulosus L lactate dehydrogenase B chain 0.0341 1 1
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0098 0.0534 0.0534
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.0341 1 0.5
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0133 0.1893 0.5
Brugia malayi Malate dehydrogenase, cytoplasmic 0.0133 0.1893 0.1436
Trichomonas vaginalis malate dehydrogenase, putative 0.0133 0.1893 1
Echinococcus granulosus L lactate dehydrogenase 0.0209 0.4845 0.4845
Schistosoma mansoni L-lactate dehydrogenase 0.0341 1 1
Echinococcus multilocularis malate dehydrogenase 0.0133 0.1893 0.1893
Echinococcus multilocularis lactate dehydrogenase a 0.0341 1 1
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0133 0.1893 0.1893
Echinococcus granulosus cytosolic malate dehydrogenase 0.0133 0.1893 0.1893
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0133 0.1893 0.1893
Echinococcus multilocularis lactate dehydrogenase a 0.0341 1 1
Trypanosoma brucei malate dehydrogenase-related 0.0133 0.1893 0.5
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0133 0.1893 0.5
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0133 0.1893 0.5
Plasmodium falciparum malate dehydrogenase 0.0341 1 1
Toxoplasma gondii lactate dehydrogenase LDH2 0.0341 1 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0133 0.1893 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0133 0.1893 1
Trypanosoma brucei cytosolic malate dehydrogenase 0.0133 0.1893 0.5
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0098 0.0534 0.0534
Schistosoma mansoni malate dehydrogenase 0.0341 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0133 0.1893 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0098 0.0534 0.0534
Plasmodium vivax malate dehydrogenase, putative 0.0341 1 1
Echinococcus multilocularis L lactate dehydrogenase B chain 0.0341 1 1
Loa Loa (eye worm) malate dehydrogenase 0.0133 0.1893 0.1436
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0098 0.0534 0.0534
Echinococcus multilocularis lactate dehydrogenase protein 0.0341 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0133 0.1893 1
Trypanosoma brucei glycosomal malate dehydrogenase 0.0133 0.1893 0.5
Mycobacterium ulcerans malate dehydrogenase 0.0133 0.1893 0.5
Toxoplasma gondii malate dehydrogenase MDH 0.0341 1 1
Leishmania major malate dehydrogenase, putative 0.0341 1 1
Plasmodium vivax lactate/malate dehydrogenase, putative 0.0133 0.1893 0.1436
Loa Loa (eye worm) malate dehydrogenase 0.0133 0.1893 0.1436
Mycobacterium leprae PROBABLE MALATE DEHYDROGENASE MDH 0.0133 0.1893 0.5
Echinococcus granulosus cytosolic malate dehydrogenase 0.0133 0.1893 0.1893
Echinococcus granulosus malate dehydrogenase 0.0133 0.1893 0.1893
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0133 0.1893 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0133 0.1893 1
Schistosoma mansoni malate dehydrogenase 0.0133 0.1893 0.1436
Trichomonas vaginalis malate dehydrogenase, putative 0.0133 0.1893 1
Trypanosoma cruzi mitochondrial malate dehydrogenase, putative 0.0133 0.1893 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0133 0.1893 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0098 0.0534 0.0534
Mycobacterium tuberculosis Probable malate dehydrogenase Mdh 0.0133 0.1893 0.5
Echinococcus granulosus lactate dehydrogenase a 0.0341 1 1
Trypanosoma brucei mitochondrial malate dehydrogenase 0.0133 0.1893 0.5
Giardia lamblia Malate dehydrogenase 0.0133 0.1893 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0133 0.1893 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0133 0.1893 1
Plasmodium falciparum L-lactate dehydrogenase 0.0341 1 1
Echinococcus granulosus lactate dehydrogenase a 0.0341 1 1
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0133 0.1893 0.5
Brugia malayi Probable malate dehydrogenase, mitochondrial precursor 0.0133 0.1893 0.1436
Schistosoma mansoni L-lactate dehydrogenase 0.0133 0.1893 0.1436
Echinococcus multilocularis lactate dehydrogenase a 0.0341 1 1
Chlamydia trachomatis malate dehydrogenase 0.0133 0.1893 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0133 0.1893 1
Echinococcus granulosus malate dehydrogenase 0.0133 0.1893 0.1893
Trichomonas vaginalis malate dehydrogenase, putative 0.0133 0.1893 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 0.9 In vitro potency in frog (Rana pipiens) skin assay relative to alpha-MSH ChEMBL. 2535874
Activity (functional) = 50 In vitro potency in lizard (Anolis carolinensis) skin bioassay relative to alpha-MSH ChEMBL. 2535874
Residual activity (functional) = 0 Residual activity of the compound in lizard skin; p(-) ChEMBL. 2535874

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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