Detailed information for compound 1599331

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 910.076 | Formula: C45H78FN3NaO11P
  • H donors: 3 H acceptors: 6 LogP: 11.69 Rotable bonds: 40
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OC[C@H]1O[C@H](C(=C)[C@@H]1O)n1cc(F)c(nc1=O)N)[O-].[Na+]
  • InChi: 1S/C45H79FN3O11P.Na/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-40(50)56-33-37(59-41(51)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)34-57-61(54,55)58-35-39-42(52)36(3)44(60-39)49-32-38(46)43(47)48-45(49)53;/h32,37,39,42,44,52H,3-31,33-35H2,1-2H3,(H,54,55)(H2,47,48,53);/q;+1/p-1/t37-,39+,42-,44+;/m0./s1
  • InChiKey: VFFIJFRXBPUSBV-ONOOJWJLSA-M  


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
Mycobacterium tuberculosis 3-dehydroquinate dehydratase AroD (AROQ) (3-dehydroquinase) (type II dhqase) 1.3546 1 0.5
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0331 0.0226 1
Schistosoma mansoni tyrosine kinase 0.0327 0.0223 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0106 0.0059 0.2662
Schistosoma mansoni tyrosine kinase 0.0106 0.0059 0.2662
Schistosoma mansoni tyrosine kinase 0.0173 0.0109 0.4888
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0176 0.0112 0.501
Echinococcus granulosus roundabout 2 0.0032 0.0005 0.0219
Schistosoma mansoni cell adhesion molecule 0.0027 0.0001 0.0048
Schistosoma mansoni tyrosine kinase 0.0176 0.0112 0.501
Echinococcus multilocularis epidermal growth factor receptor 0.0327 0.0223 1
Schistosoma mansoni tyrosine kinase 0.0173 0.0109 0.4888
Echinococcus multilocularis insulin receptor 0.0106 0.0059 0.2662
Echinococcus granulosus insulin receptor 0.0106 0.0059 0.2662
Echinococcus multilocularis 0.0101 0.0056 0.2493
Schistosoma mansoni tyrosine kinase 0.0173 0.0109 0.4888
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0027 0.0001 0.0048
Loa Loa (eye worm) hypothetical protein 0.0032 0.0005 0.017
Echinococcus granulosus epidermal growth factor receptor 0.0327 0.0223 1
Schistosoma mansoni tyrosine kinase 0.0176 0.0112 0.501
Mycobacterium ulcerans 3-dehydroquinate dehydratase 1.3546 1 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.0176 0.0112 0.501
Brugia malayi Immunoglobulin I-set domain containing protein 0.0331 0.0226 1
Onchocerca volvulus Tyrosine kinase homolog 0.031 0.021 1
Brugia malayi Furin-like cysteine rich region family protein 0.0327 0.0223 0.9801
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0106 0.0059 0.2662
Loa Loa (eye worm) TK/INSR protein kinase 0.0106 0.0059 0.2589
Echinococcus multilocularis roundabout 2 0.0032 0.0005 0.0219
Echinococcus granulosus epidermal growth factor receptor 0.0176 0.0112 0.501
Loa Loa (eye worm) hypothetical protein 0.0032 0.0005 0.017
Loa Loa (eye worm) TK/EGFR protein kinase 0.0327 0.0223 0.9853
Schistosoma mansoni tyrosine kinase 0.0106 0.0059 0.2662

Activities

Activity type Activity value Assay description Source Reference
ILS (functional) Compound was evaluated for the antitumor activity against i.p.-implanted M5076 sarcoma in four mice for a dose of 0.40 mM/kg/day given intraperitoneally on days 1-5; Toxic ChEMBL. No reference
ILS (functional) = 96 % Compound was evaluated for the antitumor activity against i.p.-implanted L1210 leukemia in mice for a dose of 0.125 mM/kg/day given orally on days 1-5. ChEMBL. No reference
ILS (functional) > 179 % Compound was evaluated for the antitumor activity against i.p.-implanted M5076 sarcoma in mice for a dose of 0.125 mM/kg/day on days 1-5. ChEMBL. No reference
Survivors (functional) = 3 Compound was evaluated for the antitumor activity against i.p.-implanted M5076 sarcoma by measuring 60 day survivor in four mice a dose of 0.125 mM/kg/day given orally on days 1-5. 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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