Detailed information for compound 935657

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 692.802 | Formula: C36H48N6O8
  • H donors: 3 H acceptors: 7 LogP: 2.29 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: C/C=C/C=C/C(=O)N[C@H](C(=O)N[C@H]1COC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C)NC(=O)[C@@H](N(C(=O)[C@H]2N(C1=O)CCC2)C)C)C)Cc1ccccc1
  • InChi: 1S/C36H48N6O8/c1-6-7-9-16-30(43)38-26(19-25-13-10-8-11-14-25)32(45)39-27-21-50-36(49)29-18-22(2)20-42(29)33(46)23(3)37-31(44)24(4)40(5)35(48)28-15-12-17-41(28)34(27)47/h6-11,13-14,16,22-24,26-29H,12,15,17-21H2,1-5H3,(H,37,44)(H,38,43)(H,39,45)/b7-6+,16-9+/t22-,23+,24+,26+,27+,28+,29+/m1/s1
  • InChiKey: QSAOHRAWNOMLMA-XTTYSSIGSA-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
Echinococcus granulosus tyrosine kinase 0.0081 0.0056 0.0184
Onchocerca volvulus NADH dehydrogenase (ubiquinone) complex I, assembly factor 6 homolog 0.164 0.3048 1
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0085 0.0063 0.0208
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0085 0.0063 0.0208
Loa Loa (eye worm) TKL/STKR/TYPE1 protein kinase 0.0397 0.0662 0.2173
Schistosoma mansoni tyrosine kinase 0.0085 0.0063 0.0208
Trichomonas vaginalis CMGC family protein kinase 0.0055 0.0006 0.5
Loa Loa (eye worm) TKL/STKR/TYPE1 protein kinase 0.0661 0.1168 0.3833
Schistosoma mansoni protein kinase 0.0375 0.062 0.2034
Trypanosoma cruzi squalene synthase, putative 0.5263 1 1
Loa Loa (eye worm) TKL/STKR/TYPE2 protein kinase 0.0246 0.0371 0.1218
Loa Loa (eye worm) hypothetical protein 0.0245 0.037 0.1212
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0081 0.0056 0.0184
Schistosoma mansoni tyrosine kinase 0.0056 0.0007 0.0023
Onchocerca volvulus 0.0055 0.0006 0.0021
Mycobacterium ulcerans phytoene synthase, CrtB 0.164 0.3048 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0055 0.0006 0.0021
Echinococcus granulosus tyrosine protein kinase Fyn 0.0085 0.0063 0.0208
Echinococcus multilocularis tyrosine protein kinase Abl 0.0056 0.0007 0.0023
Brugia malayi bone morphogenetic protein type 1 receptor 0.0397 0.0662 0.5671
Echinococcus multilocularis TGF beta receptor type 1 0.0375 0.062 0.2034
Brugia malayi protein C17H12.11 0.0245 0.037 0.3163
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0056 0.0007 0.0023
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0085 0.0063 0.0208
Schistosoma mansoni protein kinase 0.031 0.0495 0.1623
Trichomonas vaginalis CMGC family protein kinase 0.0055 0.0006 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0055 0.0006 0.5
Echinococcus multilocularis activin receptor type 0.0605 0.1062 0.3484
Echinococcus granulosus tyrosine protein kinase Blk 0.0081 0.0056 0.0184
Echinococcus multilocularis tyrosine protein kinase HCK 0.0052 0 0.0001
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0058 0.0012 0.0039
Loa Loa (eye worm) TK protein kinase 0.0052 0 0.0001
Echinococcus multilocularis c src tyrosine kinase 0.0056 0.0007 0.0023
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0056 0.0007 0.0023
Loa Loa (eye worm) hypothetical protein 0.164 0.3048 1
Loa Loa (eye worm) TK protein kinase 0.0081 0.0056 0.0184
Trypanosoma brucei squalene synthase, putative 0.5263 1 0.5
Echinococcus multilocularis serine:threonine protein kinase receptor R3 0.0288 0.0452 0.1484
Brugia malayi protein-tyrosine kinase 0.0081 0.0056 0.0481
Echinococcus granulosus tyrosine protein kinase Src64B 0.0085 0.0063 0.0208
Echinococcus multilocularis CDC7 cell division cycle 7 0.0055 0.0006 0.0021
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0081 0.0056 0.0184
Schistosoma mansoni tyrosine kinase 0.0056 0.0007 0.0023
Loa Loa (eye worm) SRC-1 0.0085 0.0063 0.0208
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0085 0.0063 0.0208
Schistosoma mansoni tyrosine kinase 0.0085 0.0063 0.0208
Echinococcus granulosus activin receptor type 0.0605 0.1062 0.3484
Echinococcus granulosus tyrosine protein kinase Fyn 0.0085 0.0063 0.0208
Giardia lamblia Kinase, CDC7 0.0055 0.0006 0.5
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0085 0.0063 0.0208
Brugia malayi SRC-1 0.0085 0.0063 0.0542
Brugia malayi Protein kinase domain containing protein 0.0661 0.1168 1
Trypanosoma cruzi squalene synthase, putative 0.5263 1 1
Loa Loa (eye worm) CDC7 protein kinase 0.0055 0.0006 0.0021
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0085 0.0063 0.0208
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0085 0.0063 0.0208
Schistosoma mansoni hypothetical protein 0.164 0.3048 1
Brugia malayi Tyrosine-protein kinase abl-1 0.0056 0.0007 0.0061
Echinococcus granulosus tyrosine protein kinase Fyn 0.0085 0.0063 0.0208
Echinococcus granulosus CDC7 cell division cycle 7 0.0055 0.0006 0.0021
Brugia malayi hypothetical protein 0.0245 0.037 0.3163
Mycobacterium tuberculosis Probable phytoene synthase PhyA 0.164 0.3048 0.5
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0085 0.0063 0.0208
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0085 0.0063 0.0208
Echinococcus granulosus TGF-beta receptor type-1 0.0375 0.062 0.2034
Echinococcus multilocularis tyrosine protein kinase Srms 0.0081 0.0056 0.0184
Echinococcus multilocularis tyrosine protein kinase Blk 0.0081 0.0056 0.0184
Echinococcus granulosus TGF beta receptor type 1 0.0375 0.062 0.2034
Echinococcus granulosus tyrosine protein kinase HCK 0.0052 0 0.0001
Echinococcus multilocularis Squalene phytoene synthase 0.164 0.3048 1
Echinococcus granulosus tyrosine protein kinase Src42A 0.0058 0.0012 0.0039
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0085 0.0063 0.0208
Entamoeba histolytica protein kinase, putative 0.0052 0 1
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0085 0.0063 0.0208
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0056 0.0007 0.0023
Onchocerca volvulus 0.0055 0.0006 0.0021
Echinococcus granulosus tyrosine protein kinase Src42A 0.0085 0.0063 0.0208
Echinococcus granulosus c src tyrosine kinase 0.0056 0.0007 0.0023
Brugia malayi Protein kinase domain containing protein 0.0055 0.0006 0.0054
Echinococcus granulosus Squalene phytoene synthase 0.164 0.3048 1
Echinococcus granulosus tyrosine protein kinase Lyn 0.0086 0.0065 0.0213

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Activation of Escherichia coli ClpP assessed as degradation of casein-FITC substrate at 5 uM fluorescence-based biochemical assay ChEMBL. 25255326

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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