Detailed information for compound 1849299

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 838.749 | Formula: C36H47N4O17P
  • H donors: 11 H acceptors: 16 LogP: 0.13 Rotable bonds: 29
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(c1ccccc1O)Cc1ccc(cc1)OP(=O)(O)O)CCC(=O)O)CCC(=O)O)C
  • InChi: 1S/C36H47N4O17P/c1-3-19(2)31(35(51)39-26(36(52)53)14-17-30(46)47)40-34(50)25(13-16-29(44)45)38-33(49)24(12-15-28(42)43)37-32(48)23(22-6-4-5-7-27(22)41)18-20-8-10-21(11-9-20)57-58(54,55)56/h4-11,19,23-26,31,41H,3,12-18H2,1-2H3,(H,37,48)(H,38,49)(H,39,51)(H,40,50)(H,42,43)(H,44,45)(H,46,47)(H,52,53)(H2,54,55,56)/t19-,23?,24-,25-,26-,31-/m0/s1
  • InChiKey: VFVMIVSAVGJBOA-YFBKPEFSSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SRC proto-oncogene, non-receptor tyrosine kinase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK Get druggable targets OG5_127750 All targets in OG5_127750
Brugia malayi SRC-1 Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Blk Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Src42A Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Src42A Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Loa Loa (eye worm) SRC-1 Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum ko:K05703 proto-oncogene tyrosine-protein kinase Fyn, putative Get druggable targets OG5_127750 All targets in OG5_127750
Loa Loa (eye worm) TK protein kinase Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum ko:K08892 fyn-related kinase, putative Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase FYN, putative Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Src42A Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase HCK Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Fgr Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Srms Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase Yrk, putative Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Blk Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Lyn Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase FYN, putative Get druggable targets OG5_127750 All targets in OG5_127750
Brugia malayi protein-tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase HCK Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Loa Loa (eye worm) TK protein kinase Get druggable targets OG5_127750 All targets in OG5_127750
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Src64B Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Src42A Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase FGR, putative Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Src64B Get druggable targets OG5_127750 All targets in OG5_127750
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
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0198 0.0799 0.5
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.001 0.0005 0.0068
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial 0.0198 0.0799 0.5
Schistosoma mansoni tyrosine kinase 0.0045 0.0155 0.0155
Loa Loa (eye worm) hypothetical protein 0.0198 0.0799 0.0799
Schistosoma mansoni tyrosine kinase 0.001 0.0005 0.0005
Echinococcus multilocularis tyrosine protein kinase Abl 0.001 0.0005 0.0068
Brugia malayi pyruvate dehydrogenase phosphatase regulatory subunit precursor 0.0198 0.0799 1
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0045 0.0155 0.1935
Plasmodium falciparum FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0198 0.0799 0.5
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0045 0.0155 0.1935
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0045 0.0155 0.1935
Echinococcus granulosus tyrosine protein kinase Btk29A 0.001 0.0005 0.0068
Echinococcus granulosus tyrosine kinase 0.0041 0.0136 0.17
Onchocerca volvulus Putative fad oxidoreductase 0.0198 0.0799 0.5
Trypanosoma brucei electron transfer flavoprotein-ubiquinone oxidoreductase, putative 0.0198 0.0799 0.5
Leishmania major glycerol-3-phosphate dehydrogenase-like protein 0.0198 0.0799 0.5
Trypanosoma brucei FAD dependent oxidoreductase, putative 0.0198 0.0799 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.0045 0.0155 0.1935
Schistosoma mansoni fad oxidoreductase 0.0198 0.0799 0.0799
Onchocerca volvulus Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog 0.0198 0.0799 0.5
Schistosoma mansoni d-amino acid oxidase 0.237 1 1
Brugia malayi dimethylglycine dehydrogenase, mitochondrial precursor, putative 0.0198 0.0799 1
Echinococcus granulosus tyrosine protein kinase HCK 0.0036 0.0117 0.1459
Echinococcus multilocularis c src tyrosine kinase 0.001 0.0005 0.0068
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0045 0.0155 0.1935
Echinococcus granulosus tyrosine protein kinase Lyn 0.0045 0.0155 0.1935
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0041 0.0136 0.17
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0045 0.0155 0.1935
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0045 0.0155 0.1935
Echinococcus granulosus tyrosine protein kinase Src42A 0.0045 0.0155 0.1935
Schistosoma mansoni tyrosine kinase 0.001 0.0005 0.0005
Schistosoma mansoni glycerol-3-phosphate dehydrogenase 0.0198 0.0799 0.0799
Trypanosoma brucei L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0198 0.0799 0.5
Giardia lamblia Glycerol-3-phosphate dehydrogenase 0.0198 0.0799 0.5
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0045 0.0155 0.1935
Loa Loa (eye worm) hypothetical protein 0.0198 0.0799 0.0799
Loa Loa (eye worm) TK protein kinase 0.0036 0.0117 0.0117
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.001 0.0005 0.0005
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0045 0.0155 0.1935
Echinococcus multilocularis FAD dependent oxidoreductase domain containing protein 0.0198 0.0799 1
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0045 0.0155 0.1935
Toxoplasma gondii hypothetical protein 0.0198 0.0799 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.0045 0.0155 0.1935
Echinococcus granulosus tyrosine protein kinase Src64B 0.0045 0.0155 0.1935
Loa Loa (eye worm) TK protein kinase 0.0041 0.0136 0.0136
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0198 0.0799 0.5
Schistosoma mansoni ATP:guanidino kinase (Smc74) 0.0198 0.0799 0.0799
Echinococcus granulosus FAD dependent oxidoreductase domain containing protein 0.0198 0.0799 1
Echinococcus multilocularis tyrosine protein kinase Srms 0.0041 0.0136 0.17
Echinococcus granulosus tyrosine protein kinase Blk 0.0041 0.0136 0.17
Trypanosoma cruzi FAD dependent oxidoreductase, putative 0.0198 0.0799 0.5
Echinococcus granulosus tyrosine protein kinase Src42A 0.004 0.013 0.1632
Echinococcus granulosus glycerol 3 phosphate dehydrogenase 0.0198 0.0799 1
Chlamydia trachomatis D-amino acid dehydrogenase 0.0198 0.0799 0.5
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0198 0.0799 1
Echinococcus multilocularis tyrosine protein kinase Blk 0.0041 0.0136 0.17
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0041 0.0136 0.17
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 20 0.0198 0.0799 0.5
Leishmania major hypothetical protein, conserved 0.0198 0.0799 0.5
Leishmania major hypothetical protein, conserved 0.0198 0.0799 0.5
Brugia malayi protein-tyrosine kinase 0.0041 0.0136 0.17
Toxoplasma gondii FAD-dependent glycerol-3-phosphate dehydrogenase 0.0198 0.0799 0.5
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.237 1 1
Schistosoma mansoni fad oxidoreductase 0.0198 0.0799 0.0799
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase, putative 0.0198 0.0799 0.5
Schistosoma mansoni tyrosine kinase 0.0045 0.0155 0.0155
Loa Loa (eye worm) glycerol-3-phosphate dehydrogenase 0.0198 0.0799 0.0799
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0198 0.0799 0.5
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.2172 0.9163 1
Loa Loa (eye worm) hypothetical protein 0.0198 0.0799 0.0799
Brugia malayi SRC-1 0.0045 0.0155 0.1935
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0198 0.0799 0.5
Mycobacterium ulcerans D-amino acid oxidase Aao 0.237 1 1
Schistosoma mansoni NAD dehydrogenase 0.0198 0.0799 0.0799
Echinococcus multilocularis tyrosine protein kinase Src42A 0.004 0.013 0.1632
Loa Loa (eye worm) SRC-1 0.0045 0.0155 0.0155
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0045 0.0155 0.1935
Echinococcus multilocularis glycerol 3 phosphate dehydrogenase 0.0198 0.0799 1
Plasmodium vivax FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0198 0.0799 0.5
Echinococcus multilocularis tyrosine protein kinase HCK 0.0036 0.0117 0.1459
Echinococcus granulosus c src tyrosine kinase 0.001 0.0005 0.0068
Brugia malayi Tyrosine-protein kinase abl-1 0.001 0.0005 0.0068
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0198 0.0799 0.5
Entamoeba histolytica anaerobic glycerol-3-phosphate dehydrogenase subunit A, putative 0.0198 0.0799 1
Brugia malayi cDNA sequence BC016226 0.0198 0.0799 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0045 0.0155 0.1935
Brugia malayi RE18450p 0.0198 0.0799 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0045 0.0155 0.1935
Onchocerca volvulus Dimethylglycine dehydrogenase, mitochondrial homolog 0.0198 0.0799 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.4 uM Binding affinity to p60 src SH2 domain. ChEMBL. No reference

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

No literature references available for this target.

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