Detailed information for compound 79054

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 428.526 | Formula: C26H28N4O2
  • H donors: 3 H acceptors: 3 LogP: 5.89 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1nc2c(n1c1ccccc1O)cccc2)Nc1c(cccc1C(C)C)C(C)C
  • InChi: 1S/C26H28N4O2/c1-16(2)18-10-9-11-19(17(3)4)24(18)28-26(32)29-25-27-20-12-5-6-13-21(20)30(25)22-14-7-8-15-23(22)31/h5-17,31H,1-4H3,(H2,27,28,29,32)
  • InChiKey: ORGWNUPARMWEHX-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Oryctolagus cuniculus Acyl-CoA:cholesterol acyltransferase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K00637 sterol O-acyltransferase [EC2.3.1.26], putative Get druggable targets OG5_133487 All targets in OG5_133487
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133487 All targets in OG5_133487
Echinococcus granulosus sterol O acyltransferase 1 Get druggable targets OG5_133487 All targets in OG5_133487
Schistosoma mansoni sterol O-acyltransferase 1 Get druggable targets OG5_133487 All targets in OG5_133487
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133487 All targets in OG5_133487
Echinococcus multilocularis sterol O acyltransferase 1 Get druggable targets OG5_133487 All targets in OG5_133487

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Dictyostelium discoideum diacylglycerol O-acyltransferase 1 Acyl-CoA:cholesterol acyltransferase   305 aa 278 aa 21.9 %
Neospora caninum sterol O-acyltransferase, putative Acyl-CoA:cholesterol acyltransferase   305 aa 258 aa 20.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.0026 0.0519 0.0519
Brugia malayi MBOAT family protein 0.0026 0.0519 0.129
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0026 0.0519 0.0519
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0026 0.0519 0.0519
Loa Loa (eye worm) hypothetical protein 0.0264 1 1
Trichomonas vaginalis transmembrane protein nessy, putative 0.0026 0.0519 0.5
Onchocerca volvulus 0.0026 0.0519 0.5
Trypanosoma brucei sterol 24-c-methyltransferase, putative 0.0198 0.738 1
Trypanosoma cruzi sterol 24-c-methyltransferase, putative 0.0198 0.738 1
Entamoeba histolytica hypothetical protein 0.0026 0.0519 0.5
Entamoeba histolytica vacuolar protein sorting 26 0.0026 0.0519 0.5
Echinococcus multilocularis membrane bound acyltransferase:hhat 0.0026 0.0519 0.0519
Loa Loa (eye worm) hypothetical protein 0.0026 0.0519 0.0519
Trypanosoma brucei Sterol methyltransferase, putative 0.0198 0.738 1
Schistosoma mansoni membrane-bound acyltransferase/hhat 0.0026 0.0519 0.0519
Trichomonas vaginalis porcupine, putative 0.0026 0.0519 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0519 0.0519
Echinococcus granulosus protein cysteine N palmitoyltransferase 0.0026 0.0519 0.0519
Echinococcus granulosus o acyltransferase membrane bound domain 0.0026 0.0519 0.0519
Loa Loa (eye worm) membrane bound O-acyltransferase domain containing 1 0.0026 0.0519 0.0519
Brugia malayi S-adenosyl-methionine cycloartenol-C24-methyltransferase 0.0097 0.3337 0.8287
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.0026 0.0519 0.0519
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0026 0.0519 0.0519
Trichomonas vaginalis conserved hypothetical protein 0.0026 0.0519 0.5
Leishmania major sterol 24-c-methyltransferase, putative 0.0198 0.738 1
Leishmania major sterol 24-c-methyltransferase, putative 0.0198 0.738 1
Schistosoma mansoni sterol O-acyltransferase 1 0.0264 1 1
Echinococcus granulosus o acyltransferase membrane bound domain 0.0026 0.0519 0.0519
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.0026 0.0519 0.5
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0026 0.0519 0.0519
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0026 0.0519 0.0519
Loa Loa (eye worm) hhat protein 0.0026 0.0519 0.0519
Trypanosoma cruzi sterol 24-c-methyltransferase, putative 0.0198 0.738 1
Brugia malayi MBOAT family protein 0.0026 0.0519 0.129
Echinococcus multilocularis lysophospholipid acyltransferase 7 0.0026 0.0519 0.0519
Brugia malayi diacylglycerol acyltransferase 0.0026 0.0519 0.129
Echinococcus multilocularis sterol O acyltransferase 1 0.0264 1 1
Schistosoma mansoni hypothetical protein 0.0026 0.0519 0.0519
Loa Loa (eye worm) hypothetical protein 0.0238 0.8974 0.8974
Loa Loa (eye worm) MBOAT family protein 0.0026 0.0519 0.0519
Echinococcus granulosus membrane bound acyltransferase:hhat 0.0026 0.0519 0.0519
Trypanosoma brucei sterol 24-c-methyltransferase, putative 0.0198 0.738 1
Toxoplasma gondii hypothetical protein 0.0026 0.0519 0.5
Echinococcus multilocularis protein cysteine N palmitoyltransferase 0.0026 0.0519 0.0519
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0026 0.0519 0.5
Brugia malayi MBOAT family protein 0.0026 0.0519 0.129
Echinococcus granulosus o acyltransferase membrane bound domain 0.0026 0.0519 0.0519
Brugia malayi Receptor family ligand binding region containing protein 0.0114 0.4026 1
Loa Loa (eye worm) MBOAT family protein 0.0026 0.0519 0.0519
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.0026 0.0519 0.5
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0026 0.0519 0.5
Plasmodium falciparum diacylglycerol O-acyltransferase 0.0026 0.0519 0.5
Treponema pallidum alginate O-acetylation protein (algI) 0.0026 0.0519 0.5
Brugia malayi Hhat protein 0.0026 0.0519 0.129
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0026 0.0519 0.0519
Brugia malayi MBOAT family protein 0.0026 0.0519 0.129
Trypanosoma brucei sterol 24-c-methyltransferase, putative 0.0103 0.3606 0.4499
Schistosoma mansoni leukocyte receptor cluster (lrc) member 4 protein 0.0026 0.0519 0.0519
Trichomonas vaginalis conserved hypothetical protein 0.0026 0.0519 0.5
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0026 0.0519 0.0519
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.0026 0.0519 0.5
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0026 0.0519 0.0519
Echinococcus multilocularis Membrane bound O acyl transferase, MBOAT 0.0026 0.0519 0.0519
Brugia malayi MBOAT family protein 0.0026 0.0519 0.129
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0026 0.0519 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0519 0.0519
Loa Loa (eye worm) hhat protein 0.0026 0.0519 0.0519
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0114 0.4026 0.4026
Loa Loa (eye worm) hypothetical protein 0.0097 0.3337 0.3337
Echinococcus granulosus Membrane bound O acyl transferase MBOAT 0.0026 0.0519 0.0519
Trypanosoma cruzi sterol 24-c-methyltransferase, putative 0.0198 0.738 1
Schistosoma mansoni zinc finger protein 0.0026 0.0519 0.0519
Loa Loa (eye worm) MBOAT family protein 0.0026 0.0519 0.0519
Echinococcus granulosus lysophospholipid acyltransferase 7 0.0026 0.0519 0.0519
Trichomonas vaginalis conserved hypothetical protein 0.0026 0.0519 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0026 0.0519 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 200 nM In vitro inhibitory activity towards acyl CoA cholesterol acyltransferase (ACAT) of cholesterol-fed rabbits by the displacement of [14C]-oleolyl-CoA ChEMBL. No reference
IC50 (binding) = 200 nM In vitro inhibitory activity towards acyl CoA cholesterol acyltransferase (ACAT) of cholesterol-fed rabbits by the displacement of [14C]-oleolyl-CoA ChEMBL. No reference
Reduction (functional) NT 0 % In vivo at a dose of 10 (mg/kg) for percent inhibition in increased serum total cholesterol in golden hamsters fed with a diet containing 2% cholesterol. 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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