Detailed information for compound 157408

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 636.947 | Formula: C40H64N2O4
  • H donors: 3 H acceptors: 4 LogP: 9.94 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCC(=O)N1CCC[C@@H]1C(=O)NCCCCCCCCCCC[C@@H]1Cc2cc(O)ccc2C2C1C1CC[C@@H]([C@@]1(CC2)C)O
  • InChi: 1S/C40H64N2O4/c1-3-4-12-18-37(45)42-26-15-17-35(42)39(46)41-25-14-11-9-7-5-6-8-10-13-16-29-27-30-28-31(43)19-20-32(30)33-23-24-40(2)34(38(29)33)21-22-36(40)44/h19-20,28-29,33-36,38,43-44H,3-18,21-27H2,1-2H3,(H,41,46)/t29-,33?,34?,35-,36+,38?,40+/m1/s1
  • InChiKey: HSMMEGQKDITLGY-ZYUBRCGNSA-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
Schistosoma mansoni lipoxygenase 0.0157 0.0825 0.0825
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0074 0.0191 0.1429
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0199 0.1142 0.3142
Toxoplasma gondii hypothetical protein 0.005 0.0011 0.5
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0199 0.1142 0.8524
Leishmania major mitochondrial DNA polymerase beta 0.0312 0.2004 1
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) 0.0074 0.0191 0.0191
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0148 0.0752 0.3643
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0312 0.2004 1
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0074 0.0191 0.1429
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0199 0.1142 0.8524
Loa Loa (eye worm) hypothetical protein 0.0514 0.3547 0.9758
Schistosoma mansoni lipoxygenase 0.0225 0.134 0.134
Mycobacterium tuberculosis Conserved hypothetical protein 0.0164 0.0879 0.5
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0526 0.3635 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0225 0.134 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0312 0.2004 1
Brugia malayi nuclear hormone receptor 0.0526 0.3635 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0074 0.0191 0.1429
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0539 0.3734 1
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0074 0.0191 0.1429
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0074 0.0191 0.0527
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0074 0.0191 0.0527
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0312 0.2004 1
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0247 0.1513 0.1513
Mycobacterium ulcerans hypothetical protein 0.0164 0.0879 0.5
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0199 0.1142 0.3142
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0199 0.1142 0.1142
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0225 0.134 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 In vitro inhibition of estrogen-induced proliferation of cultured T-47D human breast cancer cells, at a concentration of 0.1 microM ChEMBL. 10522700

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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