Detailed information for compound 378839

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 990.128 | Formula: C52H72N5O12P
  • H donors: 5 H acceptors: 7 LogP: 4.3 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)CC(P(=O)(OCC)OCC)NC(=O)[C@]1(O)[C@@H]2N(C)c3c([C@]42CCN2[C@@H]4[C@]([C@@H]1O)(CC)C=CC2)cc(c(c3)OC)[C@@]1(C[C@@H]2CN(CCc3c1[nH]c1c3cccc1)C[C@@](C2)(O)CC)C(=O)OC
  • InChi: 1S/C52H72N5O12P/c1-9-48(62)28-32-29-51(47(61)66-8,42-34(19-23-56(30-32)31-48)33-17-14-15-18-37(33)53-42)36-25-35-38(26-39(36)65-7)55(6)44-50(35)21-24-57-22-16-20-49(10-2,43(50)57)45(59)52(44,63)46(60)54-40(27-41(58)67-11-3)70(64,68-12-4)69-13-5/h14-18,20,25-26,32,40,43-45,53,59,62-63H,9-13,19,21-24,27-31H2,1-8H3,(H,54,60)/t32?,40?,43-,44+,45+,48-,49+,50+,51-,52-/m0/s1
  • InChiKey: MEFDDOCIEJGNDB-WIZLEENISA-N  

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 hexokinase type 2 0.0494 1 1
Brugia malayi Hexokinase family protein 0.031 0.6034 0.6034
Loa Loa (eye worm) hypothetical protein 0.0337 0.6616 0.6616
Loa Loa (eye worm) hexokinase 0.0494 1 1
Onchocerca volvulus 0.0494 1 1
Echinococcus multilocularis hexokinase 0.0494 1 1
Echinococcus granulosus hexokinase 0.0494 1 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.2741 0.2741
Echinococcus multilocularis hexokinase 0.0494 1 1
Onchocerca volvulus 0.0494 1 1
Entamoeba histolytica hexokinase 2 0.0494 1 1
Giardia lamblia Beta tubulin 0.003 0 0.5
Giardia lamblia Beta tubulin 0.003 0 0.5
Plasmodium falciparum hexokinase 0.0494 1 1
Trypanosoma brucei hexokinase 0.0494 1 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.003 0 0.5
Schistosoma mansoni hexokinase 0.0494 1 1
Loa Loa (eye worm) hexokinase 0.0494 1 1
Plasmodium vivax hexokinase, putative 0.0494 1 1
Leishmania major hexokinase, putative 0.0494 1 1
Trypanosoma brucei hexokinase, putative 0.0494 1 1
Trichomonas vaginalis tubulin, putative 0.003 0 0.5
Onchocerca volvulus 0.0494 1 1
Loa Loa (eye worm) hexokinase 0.0153 0.265 0.265
Treponema pallidum hexokinase (hxk) 0.0494 1 0.5
Loa Loa (eye worm) hexokinase type II 0.0494 1 1
Trypanosoma cruzi hexokinase, putative 0.0494 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.003 0 0.5
Trichomonas vaginalis tubulin gamma chain, putative 0.003 0 0.5
Leishmania major hexokinase, putative 0.0494 1 1
Echinococcus granulosus hexokinase 0.0494 1 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.2741 0.2741
Echinococcus multilocularis hexokinase 0.0494 1 1
Giardia lamblia Beta tubulin 0.003 0 0.5
Echinococcus granulosus hexokinase 0.0494 1 1
Loa Loa (eye worm) hexokinase 0.031 0.6034 0.6034
Trichomonas vaginalis tubulin epsilon chain, putative 0.003 0 0.5
Brugia malayi Hexokinase family protein 0.0153 0.265 0.265
Entamoeba histolytica hexokinase 1 0.0494 1 1
Brugia malayi Hexokinase family protein 0.0494 1 1
Trichomonas vaginalis tubulin alpha chain, putative 0.003 0 0.5
Brugia malayi hexokinase type II 0.0157 0.2741 0.2741
Echinococcus multilocularis hexokinase type 2 0.0494 1 1
Trypanosoma brucei hexokinase 0.0494 1 1
Trypanosoma cruzi hexokinase, putative 0.0494 1 1
Toxoplasma gondii hexokinase 0.0494 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2.77 nM Tested for the inhibition of L1210 cell proliferation. ChEMBL. 2066973
IC50 (functional) = 0.3 uM The compound tested for the inhibition of tubulin polymerization. ChEMBL. 2066973
LTS (functional) = 0 Long-term survivors (LTS) for 60 days at optimal dose of 3.0 mg/kg for antitumor activity against P388 leukemia cells in 6 mice. ChEMBL. 2066973
T/C (functional) = 122 % Compound was tested for T/C range at optimal dose of 3.0 mg/kg for antitumor activity against P388 leukemia cells in mice. ChEMBL. 2066973

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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