Detailed information for compound 343591

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 564.629 | Formula: C30H36N4O7
  • H donors: 3 H acceptors: 6 LogP: 2.21 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(CN1CCCN(C[C@@H](C1=O)NC(=O)c1ccc2c(c1)cccc2)C(=O)C1CCCCC1)N[C@H]1CC(=O)OC1O
  • InChi: 1S/C30H36N4O7/c35-25(31-23-16-26(36)41-30(23)40)18-34-14-6-13-33(28(38)20-8-2-1-3-9-20)17-24(29(34)39)32-27(37)22-12-11-19-7-4-5-10-21(19)15-22/h4-5,7,10-12,15,20,23-24,30,40H,1-3,6,8-9,13-14,16-18H2,(H,31,35)(H,32,37)/t23-,24-,30?/m0/s1
  • InChiKey: IKCODQVFNBTNBN-WHQCUXSLSA-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 family M13 unassigned peptidase (M13 family) 0.0189 0.4515 0.4515
Toxoplasma gondii peptidase family M13 protein 0.0189 0.4515 0.5
Echinococcus granulosus endothelin converting enzyme 1 0.0189 0.4515 0.3108
Mycobacterium leprae probable zinc metalloprotease 0.0189 0.4515 0.5
Loa Loa (eye worm) hypothetical protein 0.014 0.2137 0.0119
Loa Loa (eye worm) hypothetical protein 0.0189 0.4515 0.3108
Schistosoma mansoni tyrosine kinase 0.0303 1 1
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0303 1 1
Echinococcus multilocularis insulin receptor 0.0303 1 1
Loa Loa (eye worm) hypothetical protein 0.014 0.2137 0.0119
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0303 1 1
Schistosoma mansoni tyrosine kinase 0.0135 0.1924 0.1924
Schistosoma mansoni tyrosine kinase 0.0135 0.1924 0.1924
Schistosoma mansoni tyrosine kinase 0.0303 1 1
Schistosoma mansoni tyrosine kinase 0.0138 0.2042 0.2042
Loa Loa (eye worm) hypothetical protein 0.0143 0.2295 0.0318
Loa Loa (eye worm) hypothetical protein 0.0143 0.2295 0.0318
Loa Loa (eye worm) hypothetical protein 0.0143 0.2295 0.0318
Loa Loa (eye worm) hypothetical protein 0.0165 0.3359 0.1655
Schistosoma mansoni tyrosine kinase 0.0138 0.2042 0.2042
Echinococcus granulosus insulin receptor 0.0303 1 1
Mycobacterium ulcerans zinc metalloprotease 0.0189 0.4515 0.5
Loa Loa (eye worm) hypothetical protein 0.0143 0.2295 0.0318
Schistosoma mansoni tyrosine kinase 0.0135 0.1924 0.1924
Loa Loa (eye worm) hypothetical protein 0.0189 0.4515 0.3108
Loa Loa (eye worm) peptidase family M13 containing protein 0.014 0.2137 0.0119
Loa Loa (eye worm) hypothetical protein 0.0189 0.4515 0.3108
Brugia malayi Peptidase family M13 containing protein 0.0189 0.4515 0.3108
Brugia malayi Protein kinase domain containing protein 0.0167 0.3477 0.1803
Loa Loa (eye worm) hypothetical protein 0.014 0.2137 0.0119
Loa Loa (eye worm) hypothetical protein 0.014 0.2137 0.0119
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0189 0.4515 0.5
Schistosoma mansoni tyrosine kinase 0.0138 0.2042 0.2042
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0189 0.4515 0.3108
Loa Loa (eye worm) peptidase family M13 containing protein 0.014 0.2137 0.0119
Loa Loa (eye worm) hypothetical protein 0.0143 0.2295 0.0318
Loa Loa (eye worm) TK/INSR protein kinase 0.0303 1 1
Echinococcus multilocularis endothelin converting enzyme 1 0.0189 0.4515 0.3108
Loa Loa (eye worm) hypothetical protein 0.0143 0.2295 0.0318

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 577 nM Inhibition of 1 ug/mL LPS-induced IL-1beta production in human monocytic cells after 4 hrs ChEMBL. 16046125
IC50 (functional) = 577 nM Inhibition of 1 ug/mL LPS-induced IL-1beta production in human monocytic cells after 4 hrs ChEMBL. 16046125

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 16046125

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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