Detailed information for compound 158433

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 444.607 | Formula: C26H40N2O4
  • H donors: 3 H acceptors: 2 LogP: 5.04 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN(CCc1ccc(c(c1)O)O)CCCCCCNCCOc1ccccc1OC
  • InChi: 1S/C26H40N2O4/c1-3-17-28(19-14-22-12-13-23(29)24(30)21-22)18-9-5-4-8-15-27-16-20-32-26-11-7-6-10-25(26)31-2/h6-7,10-13,21,27,29-30H,3-5,8-9,14-20H2,1-2H3
  • InChiKey: JWAHJPGSLCMRBJ-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 adrenoceptor alpha 1D No references
Homo sapiens adrenoceptor alpha 1B No references
Homo sapiens adrenoceptor alpha 1A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni amine GPCR Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma japonicum Alpha-1D adrenergic receptor, putative Get druggable targets OG5_128924 All targets in OG5_128924
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 GPCR family 2 0.0031 0.0565 0.6369
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0044 0.0887 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.01 0.2268 0.5262
Echinococcus granulosus Aminotransferase class III 0.0044 0.0887 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.01 0.2268 0.5262
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0565 0.1311
Plasmodium vivax ornithine aminotransferase, putative 0.0044 0.0887 0.5
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0312 0.7586 1
Brugia malayi latrophilin 2 splice variant baaae 0.0068 0.148 0.3433
Echinococcus multilocularis Aminotransferase class III 0.0044 0.0887 1
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0565 0.1311
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0565 0.6369
Mycobacterium tuberculosis Probable aminotransferase 0.0312 0.7586 1
Schistosoma mansoni hypothetical protein 0.0068 0.148 0.148
Schistosoma mansoni hypothetical protein 0.0031 0.0565 0.0565
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0565 0.1311
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0565 0.6369
Brugia malayi N-terminal motif family protein 0.0181 0.4309 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0565 0.1311
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0044 0.0887 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0565 0.6369
Schistosoma mansoni hypothetical protein 0.0031 0.0565 0.0565
Schistosoma mansoni hypothetical protein 0.0031 0.0565 0.0565
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0312 0.7586 1
Echinococcus granulosus ornithine aminotransferase 0.0044 0.0887 1
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0044 0.0887 0.2058
Mycobacterium ulcerans hypothetical protein 0.0312 0.7586 1
Echinococcus multilocularis ornithine aminotransferase 0.0044 0.0887 1
Echinococcus multilocularis GPCR, family 2 0.0031 0.0565 0.6369
Loa Loa (eye worm) hypothetical protein 0.0181 0.4309 1
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0312 0.7586 1
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0181 0.4309 1
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0044 0.0887 0.0887
Loa Loa (eye worm) hypothetical protein 0.0068 0.148 0.3433
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0565 0.6369
Plasmodium falciparum ornithine aminotransferase 0.0044 0.0887 0.5
Echinococcus multilocularis ornithine aminotransferase 0.0044 0.0887 1
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0044 0.0887 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.01 0.2268 0.5262
Schistosoma mansoni hypothetical protein 0.0031 0.0565 0.0565
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0312 0.7586 0.5
Loa Loa (eye worm) hypothetical protein 0.01 0.2268 0.5262

Activities

Activity type Activity value Assay description Source Reference
ED20 (functional) > 3000 nM kg-1 Dopamine receptor D1 like evaluated for mesenteric blood flow increase in anesthetized rabbit ChEMBL. No reference
ED20 (functional) > 3000 nM kg-1 Dopamine receptor D1 like evaluated for mesenteric blood flow increase in anesthetized rabbit ChEMBL. No reference
Kd (binding) = 6.5 Activity at alpha-1 adrenergic receptor in rabbit aorta rings ChEMBL. No reference
pA2 (binding) = 6.5 Activity at alpha-1 adrenergic receptor in rabbit aorta rings ChEMBL. No reference
pD2 (binding) < 5 Alpha-2 adrenergic receptor activity in guinea pig right atrium ChEMBL. No reference
pD2 (binding) = 7.56 Activity at Dopamine receptor D2 in rabbit ear artery ChEMBL. No reference
pD2 (binding) < 5 Alpha-2 adrenergic receptor activity in guinea pig right atrium ChEMBL. No reference
pD2 (binding) = 7.56 Activity at Dopamine receptor D2 in rabbit ear artery 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

Bibliographic References

No literature references available for this target.

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