Detailed information for compound 47463

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 809.989 | Formula: C46H59N5O8
  • H donors: 7 H acceptors: 7 LogP: 6.3 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C(CNC(=O)[C@H](Cc1ccc(cc1)O)N)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)OC1CCC2C1(C)CCC1C2CCc2c1ccc(c2)O)CC(C)C)Cc1ccccc1
  • InChi: 1S/C46H59N5O8/c1-27(2)21-39(45(58)59-40-18-17-36-35-15-11-30-24-32(53)14-16-33(30)34(35)19-20-46(36,40)3)51-44(57)38(23-28-7-5-4-6-8-28)50-42(55)26-48-41(54)25-49-43(56)37(47)22-29-9-12-31(52)13-10-29/h4-10,12-14,16,24,27,34-40,52-53H,11,15,17-23,25-26,47H2,1-3H3,(H,48,54)(H,49,56)(H,50,55)(H,51,57)/t34?,35?,36?,37-,38-,39-,40?,46?/m1/s1
  • InChiKey: UNUDPKQLPJXCOX-WFZCTCDNSA-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
Loa Loa (eye worm) hypothetical protein 0.0055 1 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0018 0.0008 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.0018 0.0008 0.0008
Leishmania major hypothetical protein, conserved 0.0028 0.2768 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.2768 0.2768
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.2768 1
Brugia malayi Isocitrate dehydrogenase 0.0018 0.0008 0.0008
Brugia malayi hypothetical protein 0.0028 0.2768 0.2768
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0018 0.0008 0.0008
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 1 1
Brugia malayi isocitrate dehydrogenase 0.0018 0.0008 0.0008
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0052 0.9043 1
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.2768 0.3055
Brugia malayi hypothetical protein 0.0018 0.0147 0.0147
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.2768 1
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein 0.0052 0.9043 0.5
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0052 0.9043 0.9043
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.5371 0.5371
Plasmodium falciparum sentrin-specific protease 1 0.0052 0.9043 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0008 0.0008
Loa Loa (eye worm) hypothetical protein 0.0038 0.5371 0.5371
Toxoplasma gondii Ulp1 protease family, C-terminal catalytic domain-containing protein 0.0052 0.9043 1
Plasmodium vivax sentrin-specific protease 1, putative 0.0052 0.9043 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 1 1
Echinococcus multilocularis sentrin specific protease 1 0.0052 0.9043 1
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0052 0.9043 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0018 0.0008 0.0008
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0018 0.0008 0.0008
Echinococcus granulosus sentrin specific protease 1 0.0052 0.9043 1
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.2768 0.3055
Loa Loa (eye worm) isocitrate dehydrogenase 0.0018 0.0008 0.0008
Schistosoma mansoni hypothetical protein 0.0038 0.5371 0.594
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.2768 0.3055
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0052 0.9043 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0008 0.0008
Loa Loa (eye worm) hypothetical protein 0.0052 0.9043 0.9043
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.2768 0.3055
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.2768 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0008 0.0008

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 29.4 Activity of alkaline phosphatase (ALP) tested in serum of rat when 18 microg/kg of compound was administered intramuscularly when compared to vehicle prednisone and estradiol ChEMBL. 12467635
Ca2+ (functional) = 46.03 % Percentage content of calcium in femur tested in the compound using male ICR rats ChEMBL. 12467635
Ca2+ (functional) = 1.94 mM l-1 Activity tested for the content of calcium in serum of rat when 18 microg/kg of compound was administered intramuscularly when compared to predinsone ChEMBL. 12467635
Phosphor (functional) = 23.4 % Percentage content of phosphor in femur tested in the compound using male ICR rats when compared to predinsone ChEMBL. 12467635
Weight (functional) = 36.87 g Weight of rat body tested after intramuscular administration of 18 microg/kg of compound when compared to predinsone ChEMBL. 12467635
Weight (functional) = 24.84 mg Weight of rat femur ash tested after intramuscular administration of 18 microg/kg of compound when compared to vehicle, predinsone ChEMBL. 12467635
Weight (functional) = 41.13 mg Weight of rat femur tested after intramuscular administration of 18 microg/kg of compound when compared to vehicle, predinsone, and estradiol ChEMBL. 12467635

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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