Detailed information for compound 307199

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 514.597 | Formula: C25H36N7O5+
  • H donors: 5 H acceptors: 7 LogP: 0.5 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@H]([C@H](C(=O)N(C[C@@H]1O[C@H]([C@H]([C@@H]1O)O)CCn1cnc2c1ncnc2NCc1ccccc1)O)[NH3+])C
  • InChi: 1S/C25H35N7O5/c1-3-15(2)19(26)25(35)32(36)12-18-22(34)21(33)17(37-18)9-10-31-14-30-20-23(28-13-29-24(20)31)27-11-16-7-5-4-6-8-16/h4-8,13-15,17-19,21-22,33-34,36H,3,9-12,26H2,1-2H3,(H,27,28,29)/p+1/t15-,17-,18+,19-,21-,22+/m0/s1
  • InChiKey: QIDZYZASFDBAFP-QAOYVEDXSA-O  

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
Loa Loa (eye worm) hypothetical protein 0.0046 0.0798 0.0772
Echinococcus multilocularis multidrug resistance associated protein 1 0.0046 0.0798 1
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0046 0.0798 1
Trypanosoma brucei p-glycoprotein 0.0046 0.0798 0.5
Leishmania major macrophage migration inhibitory factor-like protein 0.017 1 1
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0046 0.0798 0.5
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.0073 0.2752 0.2732
Schistosoma mansoni multidrug resistance protein 0.0046 0.0798 0.5
Toxoplasma gondii macrophage migration inhibitory factor, putative 0.017 1 1
Giardia lamblia Multidrug resistance-associated protein 1 0.0046 0.0798 0.003
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0046 0.0798 0.5
Toxoplasma gondii hypothetical protein 0.0086 0.379 0.3252
Schistosoma mansoni multidrug resistance protein 0.0046 0.0798 0.5
Loa Loa (eye worm) hypothetical protein 0.0086 0.379 0.3773
Schistosoma mansoni multidrug resistance protein 0.0046 0.0798 0.5
Giardia lamblia Macrophage migration inhibitory factor 0.017 1 1
Trichomonas vaginalis macrophage migration inhibitory factor, mif, putative 0.017 1 0.5
Plasmodium vivax macrophage migration inhibitory factor, putative 0.017 1 0.5
Entamoeba histolytica macrophage migration inhibitory factor-like protein 0.017 1 1
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0086 0.379 0.3773
Leishmania major macrophage migration inhibitory factor-like protein 0.017 1 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.379 0.3773
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.0073 0.2752 0.2732
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0046 0.0798 1
Loa Loa (eye worm) macrophage migration inhibitory factor 0.017 1 1
Echinococcus granulosus multidrug resistance associated protein 1 0.0046 0.0798 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.0798 0.0772
Loa Loa (eye worm) hypothetical protein 0.0086 0.379 0.3773
Echinococcus multilocularis multidrug resistance associated protein 7 0.0046 0.0798 1
Echinococcus granulosus multidrug resistance associated protein 7 0.0046 0.0798 1
Giardia lamblia ABC transporter, putative 0.0046 0.0798 0.003
Plasmodium falciparum macrophage migration inhibitory factor 0.017 1 0.5
Trypanosoma cruzi multidrug resistance protein E, putative 0.0046 0.0798 1
Giardia lamblia Multidrug resistance-associated protein 1 0.0046 0.0798 0.003
Schistosoma mansoni multidrug resistance protein 0.0046 0.0798 0.5
Trichomonas vaginalis conserved hypothetical protein 0.017 1 0.5
Giardia lamblia MRP-like ABC transporter 0.0046 0.0798 0.003
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0046 0.0798 0.0772
Loa Loa (eye worm) hypothetical protein 0.0046 0.077 0.0745
Trypanosoma brucei multidrug resistance protein E 0.0046 0.0798 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 128 uM Inhibition of [3H]-isoleucyl incorporation by E. coli isoleucyl-tRNA synthetase (IleRS) ChEMBL. 11327600

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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