Detailed information for compound 1848022

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 407.469 | Formula: C21H25N7O2
  • H donors: 1 H acceptors: 5 LogP: 2.98 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCCCC1)NN1CCN(CC1)c1onc(n1)c1cnc2c(n1)cccc2
  • InChi: 1S/C21H25N7O2/c29-20(15-6-2-1-3-7-15)25-28-12-10-27(11-13-28)21-24-19(26-30-21)18-14-22-16-8-4-5-9-17(16)23-18/h4-5,8-9,14-15H,1-3,6-7,10-13H2,(H,25,29)
  • InChiKey: OULBSCBVCFKZBI-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
Mus musculus sonic hedgehog Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K06224 hedgehog, putative Get druggable targets OG5_131225 All targets in OG5_131225
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
Onchocerca volvulus 0.0401 0.0809 0.5
Echinococcus granulosus o acyltransferase membrane bound domain 0.0401 0.0809 0.0809
Entamoeba histolytica vacuolar protein sorting 26 0.0401 0.0809 0.5
Echinococcus multilocularis protein cysteine N palmitoyltransferase 0.0401 0.0809 0.0809
Entamoeba histolytica hypothetical protein, conserved 0.0401 0.0809 0.5
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0401 0.0809 0.5
Treponema pallidum alginate O-acetylation protein (algI) 0.0401 0.0809 0.5
Leishmania major hypothetical protein, conserved 0.0401 0.0809 0.5
Trypanosoma cruzi glycerol uptake protein, putative 0.0401 0.0809 0.5
Echinococcus multilocularis sterol O acyltransferase 1 0.0401 0.0809 0.0809
Echinococcus granulosus lysophospholipid acyltransferase 7 0.0401 0.0809 0.0809
Leishmania major glycerol uptake protein, putative 0.0401 0.0809 0.5
Leishmania major glycerol uptake protein, putative 0.0401 0.0809 0.5
Trypanosoma cruzi GUP1, putative 0.0401 0.0809 0.5
Trypanosoma brucei glycerol uptake protein, putative 0.0401 0.0809 0.5
Echinococcus multilocularis membrane bound acyltransferase:hhat 0.0401 0.0809 0.0809
Echinococcus granulosus o acyltransferase membrane bound domain 0.0401 0.0809 0.0809
Trichomonas vaginalis conserved hypothetical protein 0.0401 0.0809 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0401 0.0809 0.5
Echinococcus granulosus o acyltransferase membrane bound domain 0.0401 0.0809 0.0809
Leishmania major glycerol uptake protein, putative 0.0401 0.0809 0.5
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.2385 1 1
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.2385 1 1
Echinococcus granulosus sterol O acyltransferase 1 0.0401 0.0809 0.0809
Loa Loa (eye worm) diacylglycerol acyltransferase 0.2385 1 1
Trypanosoma cruzi glycerol uptake protein, putative 0.0401 0.0809 0.5
Entamoeba histolytica hypothetical protein 0.0401 0.0809 0.5
Echinococcus multilocularis Membrane bound O acyl transferase, MBOAT 0.0401 0.0809 0.0809
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.2385 1 1
Trichomonas vaginalis transmembrane protein nessy, putative 0.0401 0.0809 0.5
Echinococcus multilocularis lysophospholipid acyltransferase 7 0.0401 0.0809 0.0809
Leishmania major glycerol uptake protein, putative 0.0401 0.0809 0.5
Echinococcus granulosus protein cysteine N palmitoyltransferase 0.0401 0.0809 0.0809
Trypanosoma brucei glycerol uptake protein, putative 0.0401 0.0809 0.5
Plasmodium falciparum diacylglycerol O-acyltransferase 0.2385 1 0.5
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0401 0.0809 0.5
Echinococcus granulosus membrane bound acyltransferase:hhat 0.0401 0.0809 0.0809
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.2385 1 1
Loa Loa (eye worm) hypothetical protein 0.1984 0.8143 0.798
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0401 0.0809 0.0809
Echinococcus granulosus Membrane bound O acyl transferase MBOAT 0.0401 0.0809 0.0809
Leishmania major glycerol uptake protein, putative 0.0401 0.0809 0.5
Trypanosoma cruzi GUP1, putative 0.0401 0.0809 0.5
Trichomonas vaginalis porcupine, putative 0.0401 0.0809 0.5
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.2385 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0401 0.0809 0.5
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0401 0.0809 0.0809
Trypanosoma cruzi glycerol uptake protein, putative 0.0401 0.0809 0.5
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0401 0.0809 0.5
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0401 0.0809 0.0809
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.2385 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5 nM Inhibition of SHh in mouse LIGHT2 cells 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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