Detailed information for compound 280870

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 468.593 | Formula: C28H32N6O
  • H donors: 3 H acceptors: 2 LogP: 2.59 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCNC(=O)C(c1nc2n(c1)CC(=NC2Cc1c[nH]c2c1cccc2)Cc1ccccc1)(C)C
  • InChi: 1S/C28H32N6O/c1-28(2,27(35)30-13-12-29)25-18-34-17-21(14-19-8-4-3-5-9-19)32-24(26(34)33-25)15-20-16-31-23-11-7-6-10-22(20)23/h3-11,16,18,24,31H,12-15,17,29H2,1-2H3,(H,30,35)
  • InChiKey: ZDOSUXHHEKOIDO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens somatostatin receptor 1 Starlite/ChEMBL References
Homo sapiens somatostatin receptor 3 Starlite/ChEMBL References
Homo sapiens somatostatin receptor 4 Starlite/ChEMBL References
Homo sapiens somatostatin receptor 2 Starlite/ChEMBL References
Homo sapiens somatostatin receptor 5 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus pyroglutamylated rfamide peptide receptor somatostatin receptor 5 364 aa 392 aa 19.4 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor somatostatin receptor 2 369 aa 411 aa 18.7 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor somatostatin receptor 4 388 aa 372 aa 20.7 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor somatostatin receptor 1 391 aa 368 aa 21.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 20 0.0053 0.0321 0.5
Trypanosoma brucei FAD dependent oxidoreductase, putative 0.0053 0.0321 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0083 0.0831 0.3634
Leishmania major hypothetical protein, conserved 0.0053 0.0321 0.5
Schistosoma mansoni d-amino acid oxidase 0.0631 1 1
Echinococcus granulosus FAD dependent oxidoreductase domain containing protein 0.0053 0.0321 0.1317
Loa Loa (eye worm) hypothetical protein 0.0053 0.0321 0.0282
Echinococcus multilocularis nmda type glutamate receptor 0.0167 0.2232 1
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0053 0.0321 0.5
Echinococcus granulosus nmda type glutamate receptor 0.0167 0.2232 1
Brugia malayi dimethylglycine dehydrogenase, mitochondrial precursor, putative 0.0053 0.0321 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0033 0 0.5
Brugia malayi cDNA sequence BC016226 0.0053 0.0321 1
Giardia lamblia Glycerol-3-phosphate dehydrogenase 0.0053 0.0321 0.5
Trypanosoma cruzi FAD dependent oxidoreductase, putative 0.0053 0.0321 0.5
Onchocerca volvulus Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog 0.0053 0.0321 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0036 0.0039 0.004
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0053 0.0321 0.5
Toxoplasma gondii hypothetical protein 0.0053 0.0321 0.5
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0053 0.0321 0.5
Entamoeba histolytica anaerobic glycerol-3-phosphate dehydrogenase subunit A, putative 0.0053 0.0321 0.5
Schistosoma mansoni ATP:guanidino kinase (Smc74) 0.0053 0.0321 0.0228
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0033 0 0.5
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase, putative 0.0053 0.0321 0.5
Echinococcus granulosus glutamate receptor NMDA 0.0084 0.0842 0.3685
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.0631 1 1
Loa Loa (eye worm) glycerol-3-phosphate dehydrogenase 0.0053 0.0321 0.0282
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0036 0.0039 0.004
Echinococcus multilocularis glycerol 3 phosphate dehydrogenase 0.0053 0.0321 0.1317
Schistosoma mansoni NAD dehydrogenase 0.0053 0.0321 0.0228
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.0578 0.912 1
Echinococcus granulosus glycerol 3 phosphate dehydrogenase 0.0053 0.0321 0.1317
Plasmodium falciparum FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0053 0.0321 0.5
Echinococcus multilocularis FAD dependent oxidoreductase domain containing protein 0.0053 0.0321 0.1317
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0053 0.0321 0.5
Schistosoma mansoni glycerol-3-phosphate dehydrogenase 0.0053 0.0321 0.0228
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial 0.0053 0.0321 0.5
Chlamydia trachomatis glutamine binding protein 0.006 0.0441 1
Trypanosoma brucei electron transfer flavoprotein-ubiquinone oxidoreductase, putative 0.0053 0.0321 0.5
Leishmania major glycerol-3-phosphate dehydrogenase-like protein 0.0053 0.0321 0.5
Echinococcus multilocularis glutamate receptor NMDA 0.0084 0.0842 0.3685
Schistosoma mansoni glutamate receptor NMDA 0.0119 0.1432 0.135
Schistosoma mansoni fad oxidoreductase 0.0053 0.0321 0.0228
Schistosoma mansoni fad oxidoreductase 0.0053 0.0321 0.0228
Echinococcus granulosus nmda type glutamate receptor 0.0096 0.1042 0.4593
Trypanosoma brucei L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0053 0.0321 0.5
Brugia malayi RE18450p 0.0053 0.0321 1
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.006 0.0441 1
Plasmodium vivax FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0053 0.0321 0.5
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.006 0.0441 0.5
Brugia malayi pyruvate dehydrogenase phosphatase regulatory subunit precursor 0.0053 0.0321 1
Onchocerca volvulus Dimethylglycine dehydrogenase, mitochondrial homolog 0.0053 0.0321 0.5
Toxoplasma gondii FAD-dependent glycerol-3-phosphate dehydrogenase 0.0053 0.0321 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0096 0.1042 0.4593
Mycobacterium ulcerans D-amino acid oxidase Aao 0.0631 1 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0321 0.0282
Onchocerca volvulus Putative fad oxidoreductase 0.0053 0.0321 0.5
Leishmania major hypothetical protein, conserved 0.0053 0.0321 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.0321 0.0282
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.006 0.0441 0.5
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.006 0.0441 0.0136
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0053 0.0321 0.5
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0053 0.0321 0.5
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.006 0.0441 0.0124

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) > 10000 nM Inhibitory constant on human Somatostatin receptor type 1 ChEMBL. 11266182
Ki (binding) > 10000 nM Inhibitory constant on human Somatostatin receptor type 2 ChEMBL. 11266182
Ki (binding) > 10000 nM Inhibitory constant on human Somatostatin receptor type 3 ChEMBL. 11266182
Ki (binding) > 10000 nM Inhibitory constant on human Somatostatin receptor type 4 ChEMBL. 11266182
Ki (binding) > 10000 nM Inhibitory constant on human Somatostatin receptor type 5 ChEMBL. 11266182
Ki (binding) > 10000 nM Inhibitory constant on human Somatostatin receptor type 1 ChEMBL. 11266182
Ki (binding) > 10000 nM Inhibitory constant on human Somatostatin receptor type 2 ChEMBL. 11266182
Ki (binding) > 10000 nM Inhibitory constant on human Somatostatin receptor type 3 ChEMBL. 11266182
Ki (binding) > 10000 nM Inhibitory constant on human Somatostatin receptor type 4 ChEMBL. 11266182
Ki (binding) > 10000 nM Inhibitory constant on human Somatostatin receptor type 5 ChEMBL. 11266182

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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