Detailed information for compound 66570

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 584.791 | Formula: C36H48N4O3
  • H donors: 4 H acceptors: 1 LogP: 4.45 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: NCCCCCCNC[C@@H]1N(CCc2c[nH]c3c2cccc3)[C@H](C([C@@H]1OCc1ccccc1)OCc1ccccc1)CO
  • InChi: 1S/C36H48N4O3/c37-20-11-1-2-12-21-38-24-33-35(42-26-28-13-5-3-6-14-28)36(43-27-29-15-7-4-8-16-29)34(25-41)40(33)22-19-30-23-39-32-18-10-9-17-31(30)32/h3-10,13-18,23,33-36,38-39,41H,1-2,11-12,19-22,24-27,37H2/t33-,34-,35+,36?/m0/s1
  • InChiKey: APLXSTNXAUTIFC-BZBLFYBUSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Somatostatin receptor Starlite/ChEMBL No 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
Onchocerca volvulus Somatostatin receptor   363 aa 325 aa 23.4 %
Onchocerca volvulus Somatostatin receptor   363 aa 316 aa 21.5 %
Onchocerca volvulus Somatostatin receptor   363 aa 318 aa 25.2 %
Schistosoma mansoni neuropeptide F-like receptor Somatostatin receptor   363 aa 295 aa 24.1 %
Schistosoma mansoni peptide (allatostatin)-like receptor Somatostatin receptor   363 aa 297 aa 27.9 %
Brugia malayi GnHR receptor homolog Somatostatin receptor   363 aa 352 aa 21.3 %
Onchocerca volvulus Phospholipase d-related homolog Somatostatin receptor   363 aa 295 aa 21.0 %
Onchocerca volvulus Somatostatin receptor   363 aa 313 aa 24.0 %
Echinococcus multilocularis allatostatin A receptor Somatostatin receptor   363 aa 306 aa 31.7 %
Loa Loa (eye worm) hypothetical protein Somatostatin receptor   363 aa 291 aa 25.4 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Somatostatin receptor   363 aa 347 aa 22.5 %
Echinococcus multilocularis neuropeptide receptor Somatostatin receptor   363 aa 344 aa 28.8 %
Echinococcus granulosus thyrotropin releasing hormone receptor Somatostatin receptor   363 aa 330 aa 27.0 %
Onchocerca volvulus Somatostatin receptor   363 aa 331 aa 25.1 %
Schistosoma mansoni adenoreceptor Somatostatin receptor   363 aa 306 aa 26.5 %
Echinococcus multilocularis g protein coupled receptor Somatostatin receptor   363 aa 387 aa 21.2 %
Echinococcus granulosus allatostatin A receptor Somatostatin receptor   363 aa 301 aa 31.6 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Somatostatin receptor   363 aa 314 aa 23.9 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Somatostatin receptor   363 aa 292 aa 27.4 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Somatostatin receptor   363 aa 330 aa 27.3 %
Loa Loa (eye worm) neuropeptide F receptor Somatostatin receptor   363 aa 300 aa 26.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi nuclear receptor RXR 0.0101 0.1127 0.4173
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0192 0.2537 0.2537
Trypanosoma brucei lipase domain protein, putative 0.0173 0.2242 0.5
Brugia malayi steroid hormone receptor 0.0192 0.2537 0.9395
Loa Loa (eye worm) hypothetical protein 0.0192 0.2537 0.9395
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0101 0.1127 0.1127
Schistosoma mansoni RAR-like nuclear receptor 0.0192 0.2537 0.2537
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0192 0.2537 0.9395
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0202 0.27 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0192 0.2537 0.2537
Mycobacterium tuberculosis 4,9-DHSA hydrolase 0.0499 0.733 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0173 0.2242 0.5
Echinococcus multilocularis geminin 0.0165 0.2114 0.2114
Onchocerca volvulus 0.023 0.3136 1
Echinococcus granulosus nuclear receptor nhr 48 0.009 0.0958 0.0958
Onchocerca volvulus 0.009 0.0958 0.3055
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.009 0.0958 0.0958
Schistosoma mansoni coup transcription factor 0.0192 0.2537 0.2537
Echinococcus multilocularis thyroid hormone receptor alpha 0.0192 0.2537 0.2537
Echinococcus multilocularis L aminoadipate semialdehyde 0.0082 0.0826 0.0826
Echinococcus granulosus nuclear receptor 2DBD gamma 0.009 0.0958 0.0958
Schistosoma mansoni hypothetical protein 0.0035 0.0101 0.0101
Loa Loa (eye worm) hypothetical protein 0.009 0.0958 0.3547
Loa Loa (eye worm) hypothetical protein 0.0088 0.0921 0.3412
Loa Loa (eye worm) hypothetical protein 0.0101 0.1127 0.4173
Loa Loa (eye worm) nuclear receptor NHR-67 0.009 0.0958 0.3547
Brugia malayi nuclear hormone receptor 0.009 0.0958 0.3547
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0192 0.2537 0.9395
Loa Loa (eye worm) hypothetical protein 0.0101 0.1127 0.4173
Brugia malayi hypothetical protein 0.009 0.0958 0.3547
Brugia malayi orphan nuclear receptor NR2E1 0.009 0.0958 0.3547
Onchocerca volvulus Protein ultraspiracle homolog 0.0192 0.2537 0.809
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta 0.0173 0.2242 0.2242
Onchocerca volvulus 0.0088 0.0921 0.2938
Loa Loa (eye worm) hypothetical protein 0.009 0.0958 0.3547
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0192 0.2537 0.9395
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.009 0.0958 0.3547
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0192 0.2537 0.9395
Schistosoma mansoni hypothetical protein 0.0165 0.2114 0.2114
Echinococcus granulosus ecdysone induced protein 78C 0.0192 0.2537 0.2537
Schistosoma mansoni zinc finger protein 0.009 0.0958 0.0958
Schistosoma mansoni hypothetical protein 0.0101 0.1126 0.1126
Echinococcus granulosus sn1 specific diacylglycerol lipase beta 0.0173 0.2242 0.2242
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0192 0.2537 0.9395
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0192 0.2537 0.9395
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0088 0.0921 0.3412
Echinococcus multilocularis FTZ F1 alpha 0.0192 0.2537 0.2537
Brugia malayi Steroid receptor seven-up type 2 0.0192 0.2537 0.9395
Trichomonas vaginalis set domain proteins, putative 0.023 0.3136 1
Schistosoma mansoni microtubule-associated protein tau 0.067 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0192 0.2537 0.9395
Brugia malayi nuclear hormone receptor 0.0192 0.2537 0.9395
Trypanosoma cruzi hypothetical protein, conserved 0.0173 0.2242 0.5
Loa Loa (eye worm) hypothetical protein 0.009 0.0958 0.3547
Loa Loa (eye worm) hypothetical protein 0.009 0.0958 0.3547
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0192 0.2537 0.9395
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0192 0.2537 0.2537
Loa Loa (eye worm) hypothetical protein 0.009 0.0958 0.3547
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0082 0.0826 0.3059
Onchocerca volvulus 0.009 0.0958 0.3055
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0192 0.2537 0.2537
Echinococcus granulosus L aminoadipate semialdehyde 0.0082 0.0826 0.0826
Loa Loa (eye worm) hypothetical protein 0.0101 0.1127 0.4173
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.009 0.0958 0.0958
Loa Loa (eye worm) hypothetical protein 0.009 0.0958 0.3547
Loa Loa (eye worm) hypothetical protein 0.0192 0.2537 0.9395
Brugia malayi Lipase family protein 0.0173 0.2242 0.8302
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0192 0.2537 0.2537
Loa Loa (eye worm) hypothetical protein 0.009 0.0958 0.3547
Loa Loa (eye worm) hypothetical protein 0.0192 0.2537 0.9395
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0192 0.2537 0.9395
Echinococcus granulosus Nuclear hormone receptor HR96 0.009 0.0958 0.0958
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0192 0.2537 0.2537
Onchocerca volvulus Bile acid receptor homolog 0.0192 0.2537 0.809
Brugia malayi ecdysone receptor 0.009 0.0958 0.3547
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0192 0.2537 0.9395
Loa Loa (eye worm) lipase 0.0173 0.2242 0.8302
Brugia malayi Nuclear hormone receptor E75 0.009 0.0958 0.3547
Brugia malayi Nuclear hormone receptor-like 1 0.0101 0.1127 0.4173
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0192 0.2537 0.2537
Brugia malayi nuclear hormone receptor family member nhr-6 0.009 0.0958 0.3547
Schistosoma mansoni nuclear hormone receptor 0.009 0.0958 0.0958
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0192 0.2537 0.2537
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0192 0.2537 0.9395
Brugia malayi Nuclear hormone receptor-like 1 0.0192 0.2537 0.9395
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0082 0.0826 0.0826
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0192 0.2537 0.9395
Brugia malayi Pre-SET motif family protein 0.0202 0.27 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0192 0.2537 0.2537
Leishmania major hypothetical protein, conserved 0.0173 0.2242 0.5
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0101 0.1127 0.1127
Loa Loa (eye worm) hypothetical protein 0.0088 0.0921 0.3412
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0192 0.2537 0.9395
Onchocerca volvulus 0.0082 0.0826 0.2634
Brugia malayi nuclear hormone receptor family member odr-7 0.009 0.0958 0.3547
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0192 0.2537 0.2537
Schistosoma mansoni sodium/chloride dependent transporter 0.0088 0.0921 0.0921
Brugia malayi Nuclear hormone receptor-like 1 0.0101 0.1127 0.4173
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0101 0.0101
Loa Loa (eye worm) nuclear receptor nhr-7B 0.009 0.0958 0.3547
Treponema pallidum sodium- and chloride- dependent transporter 0.0088 0.0921 0.5
Schistosoma mansoni nuclear receptor 0.009 0.0958 0.0958
Echinococcus multilocularis nuclear receptor nhr 48 0.009 0.0958 0.0958
Brugia malayi nuclear receptor NHR-88 0.009 0.0958 0.3547
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.009 0.0958 0.0958
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0192 0.2537 0.9395
Brugia malayi ecdysteroid receptor 0.0192 0.2537 0.9395
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0192 0.2537 0.2537
Brugia malayi tailless protein 0.009 0.0958 0.3547
Brugia malayi hypothetical protein 0.0101 0.1127 0.4173
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0192 0.2537 0.2537
Echinococcus granulosus thyroid hormone receptor alpha 0.009 0.0958 0.0958
Brugia malayi conserved hypotetical protein 0.009 0.0958 0.3547
Loa Loa (eye worm) serotonin transporter b 0.0088 0.0921 0.3412
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0192 0.2537 0.2537
Loa Loa (eye worm) hypothetical protein 0.0192 0.2537 0.9395
Entamoeba histolytica hypothetical protein 0.0035 0.0101 0.5
Loa Loa (eye worm) hypothetical protein 0.0101 0.1127 0.4173
Brugia malayi nuclear receptor NHR-88 0.0192 0.2537 0.9395
Loa Loa (eye worm) hypothetical protein 0.0082 0.0826 0.3059
Loa Loa (eye worm) hypothetical protein 0.009 0.0958 0.3547
Echinococcus multilocularis Nuclear hormone receptor HR96 0.009 0.0958 0.0958
Brugia malayi Nuclear hormone receptor E75 0.009 0.0958 0.3547
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.009 0.0958 0.3055
Echinococcus multilocularis microtubule associated protein 2 0.067 1 1
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.009 0.0958 0.3055
Brugia malayi hypothetical protein 0.009 0.0958 0.3547
Loa Loa (eye worm) steroid hormone receptor 0.0192 0.2537 0.9395
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0192 0.2537 0.2537
Echinococcus granulosus FTZ F1 alpha 0.0192 0.2537 0.2537
Loa Loa (eye worm) hypothetical protein 0.009 0.0958 0.3547
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0192 0.2537 0.9395
Plasmodium vivax SET domain protein, putative 0.0029 0 0.5
Schistosoma mansoni nuclear hormone receptor 0.009 0.0958 0.0958
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0101 0.1127 0.4173
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0192 0.2537 0.9395
Entamoeba histolytica hypothetical protein 0.0035 0.0101 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0192 0.2537 0.2537
Schistosoma mansoni steroid hormone receptor ad4bp 0.0192 0.2537 0.2537
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.009 0.0958 0.0958
Loa Loa (eye worm) hypothetical protein 0.0192 0.2537 0.9395
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0101 0.0101
Trypanosoma brucei lipase domain protein, putative 0.0173 0.2242 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0192 0.2537 0.9395
Echinococcus granulosus expressed protein 0.0363 0.5201 0.5201
Loa Loa (eye worm) DR-78 0.009 0.0958 0.3547
Entamoeba histolytica hypothetical protein 0.0035 0.0101 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0192 0.2537 0.9395
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0192 0.2537 0.9395
Brugia malayi hypothetical protein 0.0101 0.1127 0.4173
Schistosoma mansoni hypothetical protein 0.0165 0.2114 0.2114
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0101 0.1127 0.1127
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.009 0.0958 0.0958
Schistosoma mansoni nuclear receptor 0.009 0.0958 0.0958
Loa Loa (eye worm) hypothetical protein 0.009 0.0958 0.3547
Entamoeba histolytica hypothetical protein 0.0035 0.0101 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0101 0.0101
Schistosoma mansoni thyroid hormone receptor 0.0192 0.2537 0.2537
Schistosoma mansoni nuclear hormone receptor 0.0192 0.2537 0.2537
Echinococcus multilocularis expressed protein 0.0363 0.5201 0.5201
Schistosoma mansoni retinoic acid receptor RXR 0.0192 0.2537 0.2537
Loa Loa (eye worm) hypothetical protein 0.009 0.0958 0.3547
Loa Loa (eye worm) hypothetical protein 0.0192 0.2537 0.9395
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0192 0.2537 0.2537
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0192 0.2537 0.2537
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0 0.5
Loa Loa (eye worm) hypothetical protein 0.009 0.0958 0.3547
Loa Loa (eye worm) hypothetical protein 0.0101 0.1127 0.4173
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0192 0.2537 0.2537
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.009 0.0958 0.0958
Onchocerca volvulus 0.0192 0.2537 0.809
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0192 0.2537 0.809
Loa Loa (eye worm) hypothetical protein 0.0192 0.2537 0.9395
Onchocerca volvulus 0.0173 0.2242 0.7149
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0192 0.2537 0.2537
Echinococcus multilocularis Nuclear hormone receptor HR96 0.009 0.0958 0.0958
Brugia malayi nuclear receptor RXR 0.009 0.0958 0.3547
Brugia malayi nuclear receptor NHR-67 0.009 0.0958 0.3547
Schistosoma mansoni nuclear receptor nhr-48 0.009 0.0958 0.0958
Brugia malayi hypothetical protein 0.0035 0.0101 0.0374
Schistosoma mansoni thyroid hormone receptor 0.0192 0.2537 0.2537
Loa Loa (eye worm) nuclear hormone receptor 0.009 0.0958 0.3547
Echinococcus granulosus serotonin transporter 0.0088 0.0921 0.0921
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0192 0.2537 0.9395
Loa Loa (eye worm) hypothetical protein 0.0088 0.0921 0.3412
Loa Loa (eye worm) solute carrier family 6 member 4 0.0088 0.0921 0.3412
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0101 0.1127 0.1127
Echinococcus granulosus geminin 0.0165 0.2114 0.2114
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0192 0.2537 0.2537
Echinococcus granulosus Nuclear hormone receptor HR96 0.009 0.0958 0.0958
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0088 0.0921 0.0921
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0192 0.2537 0.9395
Loa Loa (eye worm) norepinephrine transporter 0.0088 0.0921 0.3412
Loa Loa (eye worm) hypothetical protein 0.0192 0.2537 0.9395
Echinococcus multilocularis serotonin transporter 0.0088 0.0921 0.0921
Mycobacterium ulcerans 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD 0.0507 0.7457 0.5
Loa Loa (eye worm) hypothetical protein 0.009 0.0958 0.3547

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 14 uM Compound was tested for its potency to displace 3-[125I]- - Tyr11-SRIF-14 from somatostatin receptor on membranes of rat cerebral cortex ChEMBL. No reference
IC50 (binding) = 14 uM Compound was tested for its potency to displace 3-[125I]- - Tyr11-SRIF-14 from somatostatin receptor on membranes of rat cerebral cortex 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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.