Detailed information for compound 185308

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 737.76 | Formula: C35H54Cl2N8O5--
  • H donors: 7 H acceptors: 7 LogP: 4.71 Rotable bonds: 22
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC[C@H]([C@H](C(=O)NCc1cnc(nc1N)C)NC(=O)C[C@H]([C@H](NC(=O)CCNC(=O)[C@H](Cc1ccccc1)N)CC1CCCCC1)O)C.[Cl-].[Cl-]
  • InChi: 1S/C35H54N8O5.2ClH/c1-4-22(2)32(35(48)40-21-26-20-39-23(3)41-33(26)37)43-31(46)19-29(44)28(18-25-13-9-6-10-14-25)42-30(45)15-16-38-34(47)27(36)17-24-11-7-5-8-12-24;;/h5,7-8,11-12,20,22,25,27-29,32,44H,4,6,9-10,13-19,21,36H2,1-3H3,(H,38,47)(H,40,48)(H,42,45)(H,43,46)(H2,37,39,41);2*1H/p-2/t22-,27-,28-,29-,32-;;/m0../s1
  • InChiKey: YZNSCJWNEXVXHR-NADGDQOYSA-L  


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
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0184 0.3261 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0184 0.3261 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0132 0.2071 0.2071
Plasmodium vivax aspartyl protease, putative 0.014 0.2265 0.6946
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0484 0.0484
Toxoplasma gondii aspartyl protease ASP1 0.0132 0.2071 0.6353
Brugia malayi RNA binding protein 0.0063 0.0484 0.1484
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0184 0.3261 0.5
Onchocerca volvulus 0.0042 0 0.5
Plasmodium falciparum plasmepsin II 0.0132 0.2071 0.6353
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0184 0.3261 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0184 0.3261 0.5
Plasmodium falciparum plasmepsin I 0.0132 0.2071 0.6353
Schistosoma mansoni cathepsin D (A01 family) 0.0477 1 1
Plasmodium falciparum plasmepsin IX 0.014 0.2265 0.6946
Toxoplasma gondii aspartyl protease ASP3 0.014 0.2265 0.6946
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0184 0.3261 0.5
Plasmodium falciparum plasmepsin VI 0.0132 0.2071 0.6353
Brugia malayi Isocitrate dehydrogenase 0.0184 0.3261 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0184 0.3261 0.5
Plasmodium vivax aspartyl proteinase, putative 0.0132 0.2071 0.6353
Loa Loa (eye worm) TAR-binding protein 0.0063 0.0484 0.1484
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0184 0.3261 1
Loa Loa (eye worm) hypothetical protein 0.0132 0.2071 0.6353
Plasmodium falciparum plasmepsin IV 0.0132 0.2071 0.6353
Loa Loa (eye worm) RNA binding protein 0.0063 0.0484 0.1484
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0132 0.2071 0.6353
Onchocerca volvulus 0.0042 0 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.0184 0.3261 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0484 0.0484
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.0484 0.1484
Toxoplasma gondii isocitrate dehydrogenase 0.0184 0.3261 1
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0132 0.2071 0.5717
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0132 0.2071 0.6353
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0184 0.3261 0.5
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0184 0.3261 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0184 0.3261 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0484 0.0484
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0132 0.2071 0.5
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0132 0.2071 0.5717
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0184 0.3261 0.3261
Plasmodium vivax aspartyl protease, putative 0.014 0.2265 0.6946
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.0484 0.1484
Plasmodium falciparum plasmepsin X 0.014 0.2265 0.6946
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0184 0.3261 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0484 0.0484
Toxoplasma gondii isocitrate dehydrogenase 0.0184 0.3261 1
Brugia malayi TAR-binding protein 0.0063 0.0484 0.1484
Loa Loa (eye worm) isocitrate dehydrogenase 0.0184 0.3261 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0484 0.0484
Plasmodium vivax plasmepsin IV, putative 0.0132 0.2071 0.6353
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0184 0.3261 1
Brugia malayi isocitrate dehydrogenase 0.0184 0.3261 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 19.5 nM In vitro for inhibitory activity against human renin ChEMBL. 1956045
IC50 (binding) > 10000 nM In vitro inhibitory activity against bovine Cathepsin D ChEMBL. 1956045
IC50 (binding) > 10000 nM In vitro inhibitory activity against porcine Pepsin. ChEMBL. 1956045

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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