Detailed information for compound 1784400

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 425.525 | Formula: C26H27N5O
  • H donors: 1 H acceptors: 3 LogP: 3.58 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CCCC2(N1Cc1cccc3c1cc[nH]3)CCN(CC2)c1cnc2c(n1)cccc2
  • InChi: 1S/C26H27N5O/c32-25-9-4-11-26(31(25)18-19-5-3-8-21-20(19)10-14-27-21)12-15-30(16-13-26)24-17-28-22-6-1-2-7-23(22)29-24/h1-3,5-8,10,14,17,27H,4,9,11-13,15-16,18H2
  • InChiKey: MPJDJGUFVOTTDY-UHFFFAOYSA-N  


Substructure search Similarity search

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
Homo sapiens hypocretin (orexin) receptor 1 Starlite/ChEMBL References
Homo sapiens hypocretin (orexin) receptor 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni neuropeptide receptor Get druggable targets OG5_127863 All targets in OG5_127863
Echinococcus multilocularis neuropeptide receptor Get druggable targets OG5_127863 All targets in OG5_127863
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Get druggable targets OG5_127863 All targets in OG5_127863
Echinococcus granulosus neuropeptide receptor Get druggable targets OG5_127863 All targets in OG5_127863
Echinococcus multilocularis G protein coupled receptor 139 Get druggable targets OG5_127863 All targets in OG5_127863
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus sex peptide receptor hypocretin (orexin) receptor 1 425 aa 350 aa 23.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Ras-related protein R-Ras2 0.0066 0.4462 1
Schistosoma mansoni neuropeptide receptor 0.0128 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0016 0 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0016 0 0.5
Echinococcus multilocularis neuropeptide receptor 0.0128 1 1
Loa Loa (eye worm) Ras protein let-60 0.0066 0.4462 1
Trichomonas vaginalis ral, putative 0.0066 0.4462 0.5
Trichomonas vaginalis GTP-binding protein rit, putative 0.0066 0.4462 0.5
Onchocerca volvulus 0.0016 0 0.5
Entamoeba histolytica Ras family GTPase 0.0066 0.4462 0.5
Trichomonas vaginalis dexras1, putative 0.0066 0.4462 0.5
Entamoeba histolytica Ras family GTPase 0.0066 0.4462 0.5
Echinococcus multilocularis ras gtpase 0.0066 0.4462 0.4462
Trichomonas vaginalis rap1 and, putative 0.0066 0.4462 0.5
Echinococcus granulosus ras gtpase 0.0066 0.4462 0.4462
Entamoeba histolytica ras-1, putative 0.0066 0.4462 0.5
Trichomonas vaginalis rheb, putative 0.0066 0.4462 0.5
Brugia malayi Ras protein let-60 0.0066 0.4462 1
Trichomonas vaginalis ras-dva small GTPase, putative 0.0066 0.4462 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0016 0 0.5
Echinococcus multilocularis G protein coupled receptor 139 0.0128 1 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.4462 1

Activities

Activity type Activity value Assay description Source Reference
F (ADMET) = 5 % Oral bioavailability in C57BL/6 mouse blood at 3 mg/kg ChEMBL. 23964859
Kd (binding) = 7 nM BindingDB_Patents: Radioligand Binding Assay . Radioligand binding assay using orexin receptor. ChEMBL. No reference
Kd (binding) = 17 nM BindingDB_Patents: Radioligand Binding Assay. Radioligand binding assay using orexin receptor. ChEMBL. No reference
Ki (binding) = 8.04 Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay ChEMBL. 23964859
Ki (binding) = 9.34 Antagonist activity at human OX2 receptor expressed in HEK cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay ChEMBL. 23964859
Ki (binding) = 1 nM BindingDB_Patents: FLIPR Assay . FLIPR assay using orexin receptor. ChEMBL. No reference
Ki (binding) = 13 nM BindingDB_Patents: FLIPR Assay. FLIPR assay using orexin receptor. 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

1 literature reference was collected for this gene.

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