Detailed information for compound 233272

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 898.85 | Formula: C37H55N8O16P
  • H donors: 11 H acceptors: 15 LogP: -3.01 Rotable bonds: 32
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC[C@@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)OP(=O)(O)O)NC(=O)[C@@H](NC(=O)C)CCC(=O)N)CCC(=O)O)CCC(=O)O)C
  • InChi: 1S/C37H55N8O16P/c1-4-19(2)31(37(57)45-17-5-6-27(45)32(39)52)44-35(55)25(13-16-30(50)51)41-34(54)24(12-15-29(48)49)42-36(56)26(18-21-7-9-22(10-8-21)61-62(58,59)60)43-33(53)23(40-20(3)46)11-14-28(38)47/h7-10,19,23-27,31H,4-6,11-18H2,1-3H3,(H2,38,47)(H2,39,52)(H,40,46)(H,41,54)(H,42,56)(H,43,53)(H,44,55)(H,48,49)(H,50,51)(H2,58,59,60)/t19-,23-,24-,25-,26-,27-,31-/m0/s1
  • InChiKey: BSVPADVPYPFFPL-YAFIIORZSA-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 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tyrosine protein kinase Src42A 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 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 multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 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 multilocularis tyrosine protein kinase Fgr 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 kinase|tyrosine protein kinase Fyn 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
Schistosoma mansoni 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
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 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 ko:K08892 fyn-related kinase, putative 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
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase FYN, putative 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 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
Echinococcus granulosus tyrosine protein kinase Lyn 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
Brugia malayi SRC-1 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
Brugia malayi protein-tyrosine kinase 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
Echinococcus multilocularis tyrosine protein kinase HCK 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 Proto-oncogene tyrosine-protein kinase Yrk, putative 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 granulosus tyrosine protein kinase Src42A 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 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
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase FYN, putative 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
Echinococcus granulosus tyrosine protein kinase Blk Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine kinase 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 protein kinase HCK 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
Onchocerca volvulus Ribonuclease H1 homolog 0.005 0.23 0.5
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0045 0.2033 0.8838
Trypanosoma brucei ingi protein (ORF1) 0.0055 0.2538 0.0309
Echinococcus multilocularis tyrosine protein kinase Abl 0.001 0.0071 0.0309
Trypanosoma brucei RNA helicase, putative 0.0188 1 1
Schistosoma mansoni tyrosine kinase 0.001 0.0071 0.0071
Trypanosoma cruzi ribonuclease H1, putative 0.005 0.23 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.0045 0.2033 0.8838
Echinococcus multilocularis ribonuclease H1 0.005 0.23 1
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.005 0.23 0.5
Trichomonas vaginalis ribonuclease H1, putative 0.005 0.23 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0045 0.2033 0.8838
Echinococcus granulosus tyrosine kinase 0.0041 0.1786 0.7765
Schistosoma mansoni tyrosine kinase 0.0045 0.2033 0.2033
Echinococcus multilocularis tyrosine protein kinase HCK 0.0036 0.1533 0.6664
Trypanosoma brucei unspecified product 0.0055 0.2538 0.0309
Trypanosoma brucei ingi protein (ORF1) 0.0055 0.2538 0.0309
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0055 0.2538 0.0309
Echinococcus granulosus ribonuclease H1 0.005 0.23 1
Brugia malayi RNase H family protein 0.005 0.23 1
Echinococcus granulosus tyrosine protein kinase Blk 0.0041 0.1786 0.7765
Brugia malayi protein-tyrosine kinase 0.0041 0.1786 0.7765
Echinococcus granulosus c src tyrosine kinase 0.001 0.0071 0.0309
Brugia malayi RNase H family protein 0.005 0.23 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0045 0.2033 0.8838
Echinococcus multilocularis tyrosine protein kinase Blk 0.0041 0.1786 0.7765
Echinococcus multilocularis c src tyrosine kinase 0.001 0.0071 0.0309
Schistosoma mansoni tyrosine kinase 0.0045 0.2033 0.2033
Trypanosoma brucei hypothetical protein, conserved 0.0055 0.2538 0.0309
Echinococcus granulosus tyrosine protein kinase HCK 0.0036 0.1533 0.6664
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0045 0.2033 0.8838
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0045 0.2033 0.8838
Entamoeba histolytica protein kinase, putative 0.0036 0.1533 0.5
Schistosoma mansoni phosphoglucomutase 0.005 0.23 0.23
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0045 0.2033 0.8838
Treponema pallidum ribonuclease H (rnhA) 0.005 0.23 0.5
Loa Loa (eye worm) SRC-1 0.0045 0.2033 1
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0045 0.2033 0.8838
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0041 0.1786 0.7765
Echinococcus granulosus tyrosine protein kinase Src42A 0.0045 0.2033 0.8838
Echinococcus granulosus tyrosine protein kinase Src42A 0.004 0.1715 0.7456
Echinococcus granulosus tyrosine protein kinase Fyn 0.0045 0.2033 0.8838
Schistosoma mansoni phosphoglucomutase 0.005 0.23 0.23
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0045 0.2033 0.8838
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.001 0.0071 0.0071
Trypanosoma cruzi ribonuclease H1, putative 0.005 0.23 0.5
Toxoplasma gondii ribonuclease HI protein 0.005 0.23 0.5
Schistosoma mansoni tyrosine kinase 0.001 0.0071 0.0071
Echinococcus granulosus tyrosine protein kinase Src64B 0.0045 0.2033 0.8838
Loa Loa (eye worm) TK protein kinase 0.0041 0.1786 0.8785
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0041 0.1786 0.7765
Brugia malayi RNase H family protein 0.005 0.23 1
Giardia lamblia Ribonuclease H 0.005 0.23 0.5
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0045 0.2033 0.8838
Echinococcus granulosus tyrosine protein kinase Btk29A 0.001 0.0071 0.0309
Echinococcus multilocularis tyrosine protein kinase Srms 0.0041 0.1786 0.7765
Loa Loa (eye worm) TK protein kinase 0.0036 0.1533 0.7539
Brugia malayi Tyrosine-protein kinase abl-1 0.001 0.0071 0.0309
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0045 0.2033 0.8838
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.001 0.0071 0.0309
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0045 0.2033 0.8838
Leishmania major ribonuclease H1, putative 0.005 0.23 0.5
Echinococcus multilocularis tyrosine protein kinase Src42A 0.004 0.1715 0.7456
Echinococcus granulosus tyrosine protein kinase Lyn 0.0045 0.2033 0.8838
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0045 0.2033 0.8838
Brugia malayi SRC-1 0.0045 0.2033 0.8838
Schistosoma mansoni phosphoglucomutase 0.005 0.23 0.23

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.2 uM Inhibitory activity against Src protein tryrosine kinase SH2 domain ChEMBL. 7473554
IC50 (functional) = 3.2 uM Inhibitory activity against Src protein tryrosine kinase SH2 domain ChEMBL. 7473554

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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