Detailed information for compound 159765

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 672.875 | Formula: C35H52N4O7S
  • H donors: 5 H acceptors: 6 LogP: 4.77 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: C=CCC(C(=O)N[C@H]([C@H]([C@H](CC(C)C)O)O)CC1CCC(CC1)c1cccc2c1cccc2)NC(=O)CNS(=O)(=O)N1CCOCC1
  • InChi: 1S/C35H52N4O7S/c1-4-8-30(37-33(41)23-36-47(44,45)39-17-19-46-20-18-39)35(43)38-31(34(42)32(40)21-24(2)3)22-25-13-15-27(16-14-25)29-12-7-10-26-9-5-6-11-28(26)29/h4-7,9-12,24-25,27,30-32,34,36,40,42H,1,8,13-23H2,2-3H3,(H,37,41)(H,38,43)/t25?,27?,30?,31-,32-,34+/m0/s1
  • InChiKey: SHISCDWBOWEBFO-NMUCATRSSA-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
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.3169 0.3169
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0059 0.2816 0.8419
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0059 0.2816 0.2816
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3344 0.3344
Toxoplasma gondii aspartyl protease ASP1 0.0059 0.2816 0.8884
Plasmodium falciparum plasmepsin IV 0.0059 0.2816 0.9153
Toxoplasma gondii ATP-binding cassette G family transporter ABCG84 0.0063 0.3076 0.9706
Plasmodium falciparum plasmepsin II 0.0059 0.2816 0.9153
Echinococcus granulosus ATP binding cassette sub family G 0.0063 0.3076 0.493
Echinococcus multilocularis ATP binding cassette sub family G 0.0063 0.3076 0.493
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.3344 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.3169 1
Loa Loa (eye worm) RNA binding protein 0.0067 0.3344 1
Brugia malayi TAR-binding protein 0.0067 0.3344 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0065 0.3169 0.6694
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3344 0.3344
Plasmodium vivax ABC transporter G family member 2, putative 0.0063 0.3076 1
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3344 0.3344
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0059 0.2816 0.8884
Trypanosoma cruzi ATP-binding cassette protein, putative 0.0063 0.3076 0.5
Echinococcus multilocularis ATP binding cassette sub family G 0.0063 0.3076 0.493
Giardia lamblia ABC transporter 0.0062 0.303 0.5
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3344 0.3344
Echinococcus granulosus ATP binding cassette sub family G 0.0063 0.3076 0.493
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.3169 0.3169
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.3344 1
Onchocerca volvulus 0.0014 0 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0065 0.3169 1
Plasmodium falciparum plasmepsin VI 0.0059 0.2816 0.9153
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.3169 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0065 0.3169 0.6694
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.3169 1
Plasmodium vivax plasmepsin IV, putative 0.0059 0.2816 0.9153
Brugia malayi ABC transporter family protein 0.0054 0.2476 0.7404
Trypanosoma cruzi ABC transporter, putative 0.0063 0.3076 0.5
Plasmodium vivax aspartyl proteinase, putative 0.0059 0.2816 0.9153
Toxoplasma gondii aldehyde dehydrogenase 0.0065 0.3169 1
Echinococcus multilocularis tar DNA binding protein 0.0067 0.3344 1
Trypanosoma brucei ATP-binding cassette protein, putative 0.0063 0.3076 0.5
Onchocerca volvulus 0.0014 0 0.5
Schistosoma mansoni hypothetical protein 0.0053 0.243 0.243
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3344 0.3344
Schistosoma mansoni cathepsin D (A01 family) 0.0174 1 1
Loa Loa (eye worm) TAR-binding protein 0.0067 0.3344 1
Loa Loa (eye worm) ABC transporter 0.0054 0.2476 0.7404
Schistosoma mansoni ATP-binding cassette sub-family g2 (white protein) (abcg2) 0.0063 0.3076 0.3076
Echinococcus granulosus ATP binding cassette sub family G 0.0063 0.3076 0.493
Schistosoma mansoni ABC transporter 0.0054 0.2476 0.2476
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0065 0.3169 1
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0059 0.2816 0.5
Plasmodium falciparum ABC transporter G family member 2 0.0063 0.3076 1
Trypanosoma brucei ABC transporter, putative 0.0063 0.3076 0.5
Brugia malayi RNA binding protein 0.0067 0.3344 1
Entamoeba histolytica ABC transporter, putative 0.0063 0.3076 0.5
Loa Loa (eye worm) hypothetical protein 0.0059 0.2816 0.8419
Plasmodium falciparum plasmepsin I 0.0059 0.2816 0.9153
Echinococcus granulosus tar DNA binding protein 0.0067 0.3344 1
Echinococcus multilocularis ATP binding cassette sub family G 0.0063 0.3076 0.493

Activities

Activity type Activity value Assay description Source Reference
Affinity (binding) = 11 nM Binding affinity against human renin enzyme ChEMBL. 7636850
Affinity (binding) = 11 nM Binding affinity against human renin enzyme ChEMBL. 7636850

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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