Detailed information for compound 1654906

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 673.821 | Formula: C40H44FN7O2
  • H donors: 4 H acceptors: 3 LogP: 5.59 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 2
  • SMILES: NC(=N)NCCC[C@@H](C(=O)N[C@@H](c1cccc2c1cccc2)C)NC(=O)c1ccc(cc1)CN(Cc1ccc(cc1)F)CCc1cccnc1
  • InChi: 1S/C40H44FN7O2/c1-28(35-11-4-9-32-8-2-3-10-36(32)35)46-39(50)37(12-6-23-45-40(42)43)47-38(49)33-17-13-30(14-18-33)26-48(24-21-29-7-5-22-44-25-29)27-31-15-19-34(41)20-16-31/h2-5,7-11,13-20,22,25,28,37H,6,12,21,23-24,26-27H2,1H3,(H,46,50)(H,47,49)(H4,42,43,45)/t28-,37+/m1/s1
  • InChiKey: UTUGYXULTQVXHB-XOAACPPSSA-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 multilocularis GPCR, family 3, C terminal 0.0424 0.0705 0.0604
Loa Loa (eye worm) RGC/RGC protein kinase 0.0246 0.0111 0.0111
Schistosoma mansoni voltage-gated potassium channel 0.0267 0.0182 0.0079
Echinococcus multilocularis glutamate receptor 2 0.0246 0.0111 0.0003
Onchocerca volvulus Poor gastrulation protein homolog 0.0424 0.0705 1
Echinococcus multilocularis nmda type glutamate receptor 0.0246 0.0111 0.0003
Echinococcus granulosus metabotropic glutamate receptor 2 0.2189 0.6579 0.6541
Loa Loa (eye worm) RGC/RGC protein kinase 0.0246 0.0111 0.0111
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.067 0.1522 0.1522
Echinococcus granulosus GPCR family 3 C terminal 0.0424 0.0705 0.0604
Brugia malayi metabotropic glutamate receptor type 2 0.1274 0.3532 0.4344
Schistosoma mansoni voltage-gated potassium channel 0.0267 0.0182 0.0079
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0424 0.0705 0.0757
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.2971 0.9182 1
Echinococcus granulosus glutamate receptor 2 0.0246 0.0111 0.0003
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0246 0.0111 0.0003
Echinococcus multilocularis receptor type guanylyl cyclase 0.0246 0.0111 0.0003
Echinococcus multilocularis metabotropic glutamate receptor 2 0.2189 0.6579 0.6541
Echinococcus granulosus nmda type glutamate receptor 0.0246 0.0111 0.0003
Loa Loa (eye worm) hypothetical protein 0.067 0.1522 0.1522
Entamoeba histolytica hypothetical protein 0.0246 0.0111 0.5
Loa Loa (eye worm) hypothetical protein 0.0246 0.0111 0.0111
Brugia malayi Receptor family ligand binding region containing protein 0.067 0.1522 0.1795
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0246 0.0111 0.0004
Loa Loa (eye worm) metabotropic glutamate receptor 8 0.0246 0.0111 0.0111
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0246 0.0111 0.0003
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0245 0.0108 0.0108
Trypanosoma cruzi extracellular receptor, putative 0.0246 0.0111 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0246 0.0111 0.0003
Echinococcus granulosus receptor type guanylyl cyclase 0.0246 0.0111 0.0003
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.2367 0.7172 0.8963
Loa Loa (eye worm) hypothetical protein 0.0246 0.0111 0.0111
Loa Loa (eye worm) hypothetical protein 0.3217 1 1
Schistosoma mansoni hypothetical protein 0.0424 0.0705 0.0655
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0246 0.0111 0.0003
Echinococcus granulosus atrial natriuretic peptide receptor 0.0246 0.0111 0.0003
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.067 0.1522 0.1522
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0246 0.0111 0.0003
Loa Loa (eye worm) RGC/RGC protein kinase 0.0246 0.0111 0.0111
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0229 0.0054 0.5
Loa Loa (eye worm) hypothetical protein 0.0424 0.0705 0.0705
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0246 0.0111 0.0003
Echinococcus granulosus tyrosine kinase 0.0246 0.0111 0.0003
Echinococcus granulosus glutamate receptor 2 0.0246 0.0111 0.0003
Brugia malayi hypothetical protein 0.0246 0.0111 0.0004
Brugia malayi Receptor family ligand binding region containing protein 0.0246 0.0111 0.0004
Brugia malayi Metabotropic glutamate receptor precursor. 0.2613 0.799 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.3217 1 1
Loa Loa (eye worm) glutamate receptor 0.1028 0.2714 0.2714
Loa Loa (eye worm) hypothetical protein 0.0246 0.0111 0.0111
Echinococcus multilocularis atrial natriuretic peptide receptor 0.0246 0.0111 0.0003
Leishmania major extracellular receptor, putative 0.0246 0.0111 0.5
Echinococcus multilocularis tyrosine kinase 0.0246 0.0111 0.0003
Loa Loa (eye worm) glutamate receptor 0.2613 0.799 0.799
Echinococcus multilocularis glutamate receptor 2 0.0246 0.0111 0.0003
Loa Loa (eye worm) hypothetical protein 0.0246 0.0111 0.0111
Loa Loa (eye worm) hypothetical protein 0.0246 0.0111 0.0111
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0246 0.0111 0.0003
Loa Loa (eye worm) hypothetical protein 0.0246 0.0111 0.0111
Schistosoma mansoni metabotropic glutamate receptor 0.2189 0.6579 0.713
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0229 0.0054 0.5
Brugia malayi Guanylyl cyclase protein 23 0.0246 0.0111 0.0004
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0424 0.0705 1
Schistosoma mansoni metabotropic glutamate receptor 0.1274 0.3532 0.3772
Loa Loa (eye worm) hypothetical protein 0.0246 0.0111 0.0111
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0246 0.0111 0.0003

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 24 % Displacement of [125I]-CXCL12 from CXCR4 expressed in human Jurkat cells at 10 uM relative to T140 ChEMBL. 22579418

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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