Detailed information for compound 280292

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 889.051 | Formula: C45H64N10O9
  • H donors: 10 H acceptors: 10 LogP: -0.11 Rotable bonds: 30
    Rule of 5 violations (Lipinski): 3
  • SMILES: NCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)O)Cc1ccccc1)Cc1c[nH]cn1)C(CC)C)Cc1ccc(cc1)O)C(C)C)N
  • InChi: 1S/C45H64N10O9/c1-5-27(4)38(54-40(58)33(21-29-15-17-31(56)18-16-29)50-42(60)37(26(2)3)53-39(57)32(47)13-9-19-46)43(61)51-34(23-30-24-48-25-49-30)44(62)55-20-10-14-36(55)41(59)52-35(45(63)64)22-28-11-7-6-8-12-28/h6-8,11-12,15-18,24-27,32-38,56H,5,9-10,13-14,19-23,46-47H2,1-4H3,(H,48,49)(H,50,60)(H,51,61)(H,52,59)(H,53,57)(H,54,58)(H,63,64)
  • InChiKey: OAQXVUOJCLWFOM-UHFFFAOYSA-N  


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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 multilocularis tyrosine protein kinase Srms 0.0342 0.5063 0.5063
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0506 1 1
Loa Loa (eye worm) hypothetical protein 0.0216 0.1312 0.1312
Echinococcus granulosus tyrosine kinase 0.0342 0.5063 0.5063
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0234 0.1849 0.0751
Schistosoma mansoni nck2/grb4 0.0334 0.4828 0.4132
Echinococcus granulosus tyrosine protein kinase shark 0.0216 0.1312 0.1312
Echinococcus granulosus growth factor receptor bound protein 2 0.0334 0.4828 0.4828
Echinococcus granulosus tyrosine protein kinase Src42A 0.0294 0.3641 0.3641
Loa Loa (eye worm) SRC-1 0.0506 1 1
Echinococcus granulosus c src tyrosine kinase 0.0381 0.6249 0.6249
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0334 0.4828 0.4828
Loa Loa (eye worm) TK/FER protein kinase 0.0216 0.1312 0.1312
Schistosoma mansoni tyrosine kinase 0.0381 0.6249 0.5744
Onchocerca volvulus 0.0216 0.1312 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0216 0.1312 0.1312
Echinococcus granulosus tyrosine protein kinase ABL1 0.0216 0.1312 0.1312
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0506 1 1
Schistosoma mansoni adapter molecule crk 0.0334 0.4828 0.4132
Loa Loa (eye worm) TK/FER protein kinase 0.0216 0.1312 0.1312
Schistosoma mansoni growth factor receptor-bound protein 0.0334 0.4828 0.4132
Echinococcus multilocularis growth factor receptor bound protein 2 0.0334 0.4828 0.4828
Echinococcus granulosus tyrosine protein kinase Fyn 0.0506 1 1
Onchocerca volvulus 0.0216 0.1312 0.5
Onchocerca volvulus 0.0216 0.1312 0.5
Brugia malayi Variant SH3 domain containing protein 0.0334 0.4828 0.4047
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0506 1 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0234 0.1849 0.0751
Echinococcus granulosus tyrosine protein kinase Srms 0.0216 0.1312 0.1312
Loa Loa (eye worm) TK/FER protein kinase 0.0216 0.1312 0.1312
Echinococcus multilocularis NCK adaptor protein 0.0334 0.4828 0.4828
Echinococcus multilocularis tyrosine protein kinase Blk 0.0342 0.5063 0.5063
Schistosoma mansoni tyrosine kinase 0.0216 0.1312 0.0143
Echinococcus granulosus tyrosine protein kinase Fyn 0.0506 1 1
Brugia malayi protein-tyrosine kinase 0.0342 0.5063 0.4317
Loa Loa (eye worm) TK/FER protein kinase 0.0216 0.1312 0.1312
Echinococcus multilocularis c src tyrosine kinase 0.0381 0.6249 0.6249
Loa Loa (eye worm) TK/FER protein kinase 0.0216 0.1312 0.1312
Loa Loa (eye worm) TK protein kinase 0.0342 0.5063 0.5063
Echinococcus multilocularis tyrosine protein kinase shark 0.0216 0.1312 0.1312
Loa Loa (eye worm) TK/FER protein kinase 0.0216 0.1312 0.1312
Echinococcus granulosus tyrosine protein kinase Blk 0.0342 0.5063 0.5063
Echinococcus granulosus tyrosine protein kinase Src64B 0.0506 1 1
Echinococcus multilocularis tyrosine protein kinase Fps85D 0.0216 0.1312 0.1312
Echinococcus multilocularis tyrosine kinase 0.0216 0.1312 0.1312
Loa Loa (eye worm) TK/FER protein kinase 0.0216 0.1312 0.1312
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0234 0.1849 0.0751
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0506 1 1
Schistosoma mansoni tyrosine kinase 0.0506 1 1
Schistosoma mansoni tyrosine kinase 0.0216 0.1312 0.0143
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0381 0.6249 0.6249
Echinococcus multilocularis tyrosine protein kinase Abl 0.0381 0.6249 0.6249
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0216 0.1312 0.1312
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0381 0.6249 0.6249
Schistosoma mansoni growth factor receptor-bound protein 0.0334 0.4828 0.4132
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0506 1 1
Echinococcus granulosus tyrosine kinase 0.0216 0.1312 0.1312
Loa Loa (eye worm) hypothetical protein 0.0334 0.4828 0.4828
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0506 1 1
Loa Loa (eye worm) hypothetical protein 0.0234 0.1849 0.1849
Onchocerca volvulus 0.0216 0.1312 0.5
Brugia malayi Tyrosine-protein kinase abl-1 0.0381 0.6249 0.5683
Onchocerca volvulus 0.0216 0.1312 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0342 0.5063 0.5063
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0342 0.5063 0.5063
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0381 0.6249 0.5744
Schistosoma mansoni tyrosine kinase 0.0381 0.6249 0.5744
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0506 1 1
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0334 0.4828 0.4132
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0506 1 1
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0294 0.3641 0.3641
Loa Loa (eye worm) TK/FER protein kinase 0.0216 0.1312 0.1312
Loa Loa (eye worm) TK/ABL protein kinase 0.0216 0.1312 0.1312
Echinococcus granulosus tyrosine protein kinase Lyn 0.0506 1 1
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0234 0.1849 0.1849
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0506 1 1
Brugia malayi Variant SH3 domain containing protein 0.0334 0.4828 0.4047
Brugia malayi Sex muscle abnormal protein 5 0.0334 0.4828 0.4047
Loa Loa (eye worm) hypothetical protein 0.0234 0.1849 0.1849
Onchocerca volvulus 0.0216 0.1312 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0216 0.1312 0.1312
Echinococcus granulosus tyrosine protein kinase Fps85D 0.0216 0.1312 0.1312
Echinococcus granulosus NCK adaptor protein 0.0334 0.4828 0.4828
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0334 0.4828 0.4828
Echinococcus granulosus tyrosine protein kinase Src42A 0.0506 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0506 1 1
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0216 0.1312 1
Schistosoma mansoni tyrosine kinase 0.0506 1 1
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0234 0.1849 0.1849
Echinococcus granulosus tyrosine protein kinase Fyn 0.0506 1 1
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0506 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 3 % In vivo agonist angiotensin II like activity was measured in rat blood pressure assay ChEMBL. 3351849
Activity (functional) = 6 % In vitro agonist angiotensin II like activity was measured in the rabbit aorta strip assay ChEMBL. 3351849

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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