Detailed information for compound 1816626

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 368.469 | Formula: C22H28N2O3
  • H donors: 3 H acceptors: 3 LogP: 6.02 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1O)N/N=C/c1cc(cc(c1O)C(C)(C)C)C(C)(C)C
  • InChi: 1S/C22H28N2O3/c1-21(2,3)15-11-14(19(26)17(12-15)22(4,5)6)13-23-24-20(27)16-9-7-8-10-18(16)25/h7-13,25-26H,1-6H3,(H,24,27)/b23-13+
  • InChiKey: XTKKQXQJBUOSMA-YDZHTSKRSA-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 arachidonate 5-lipoxygenase Starlite/ChEMBL References
Homo sapiens prostaglandin-endoperoxide synthase 2 (prostaglandin G/H synthase and cyclooxygenase) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus granulosus arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus multilocularis arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
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 Membrane bound O acyl transferase MBOAT 0.0842 0.1512 0.1437
Trypanosoma brucei glycerol uptake protein, putative 0.0842 0.1512 0.5
Echinococcus granulosus o acyltransferase membrane bound domain 0.0842 0.1512 0.1437
Trichomonas vaginalis conserved hypothetical protein 0.0842 0.1512 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0842 0.1512 0.5
Leishmania major glycerol uptake protein, putative 0.0842 0.1512 0.5
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0842 0.1512 0.5
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0842 0.1512 0.1437
Schistosoma mansoni zinc finger protein 0.0842 0.1512 0.1512
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.5007 1 0.5
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0842 0.1512 0.5
Trypanosoma cruzi glycerol uptake protein, putative 0.0842 0.1512 0.5
Schistosoma mansoni sterol O-acyltransferase 1 0.0842 0.1512 0.1512
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.5007 1 1
Trypanosoma cruzi GUP1, putative 0.0842 0.1512 0.5
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0842 0.1512 0.1437
Trypanosoma brucei glycerol uptake protein, putative 0.0842 0.1512 0.5
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.5007 1 1
Echinococcus granulosus o acyltransferase membrane bound domain 0.0842 0.1512 0.1437
Trypanosoma cruzi GUP1, putative 0.0842 0.1512 0.5
Schistosoma mansoni lipoxygenase 0.0142 0.0087 0.0087
Echinococcus granulosus o acyltransferase membrane bound domain 0.0842 0.1512 0.1437
Onchocerca volvulus 0.0842 0.1512 0.5
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.5007 1 1
Entamoeba histolytica hypothetical protein, conserved 0.0842 0.1512 0.5
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.5007 1 1
Echinococcus multilocularis Membrane bound O acyl transferase, MBOAT 0.0842 0.1512 0.1437
Echinococcus multilocularis sterol O acyltransferase 1 0.0842 0.1512 0.1437
Echinococcus multilocularis protein cysteine N palmitoyltransferase 0.0842 0.1512 0.1437
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0842 0.1512 0.1512
Leishmania major glycerol uptake protein, putative 0.0842 0.1512 0.5
Leishmania major glycerol uptake protein, putative 0.0842 0.1512 0.5
Echinococcus granulosus lysophospholipid acyltransferase 7 0.0842 0.1512 0.1437
Loa Loa (eye worm) hypothetical protein 0.4165 0.8285 0.798
Leishmania major hypothetical protein, conserved 0.0842 0.1512 0.5
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0842 0.1512 0.1512
Entamoeba histolytica vacuolar protein sorting 26 0.0842 0.1512 0.5
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.5007 1 1
Echinococcus multilocularis lysophospholipid acyltransferase 7 0.0842 0.1512 0.1437
Leishmania major glycerol uptake protein, putative 0.0842 0.1512 0.5
Leishmania major glycerol uptake protein, putative 0.0842 0.1512 0.5
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0842 0.1512 0.1437
Entamoeba histolytica hypothetical protein 0.0842 0.1512 0.5
Trypanosoma cruzi glycerol uptake protein, putative 0.0842 0.1512 0.5
Echinococcus granulosus sterol O acyltransferase 1 0.0842 0.1512 0.1437
Echinococcus granulosus membrane bound acyltransferase:hhat 0.0842 0.1512 0.1437
Trichomonas vaginalis transmembrane protein nessy, putative 0.0842 0.1512 0.5
Schistosoma mansoni hypothetical protein 0.0842 0.1512 0.1512
Trichomonas vaginalis conserved hypothetical protein 0.0842 0.1512 0.5
Trypanosoma cruzi glycerol uptake protein, putative 0.0842 0.1512 0.5
Loa Loa (eye worm) diacylglycerol acyltransferase 0.5007 1 1
Schistosoma mansoni leukocyte receptor cluster (lrc) member 4 protein 0.0842 0.1512 0.1512
Plasmodium falciparum diacylglycerol O-acyltransferase 0.5007 1 0.5
Echinococcus multilocularis membrane bound acyltransferase:hhat 0.0842 0.1512 0.1437
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0842 0.1512 0.1512
Trichomonas vaginalis porcupine, putative 0.0842 0.1512 0.5
Schistosoma mansoni membrane-bound acyltransferase/hhat 0.0842 0.1512 0.1512
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0842 0.1512 0.5
Treponema pallidum alginate O-acetylation protein (algI) 0.0842 0.1512 0.5
Echinococcus granulosus protein cysteine N palmitoyltransferase 0.0842 0.1512 0.1437

Activities

Activity type Activity value Assay description Source Reference
GI (functional) = 13.86 % Antibacterial activity against Escherichia coli assessed as growth inhibition at 100 umol/L after 8 hrs by ELISA plate reader analysis relative to control ChEMBL. 25982329
IC50 (functional) = 0.09 uM Cytotoxicity against COX-2 positive human HT-29 cells transfected with CD44v6shRNA assessed as growth inhibition after 48 hrs by MTT assay ChEMBL. 24295787
IC50 (binding) = 5.13 uM Inhibition of COX-2 (unknown origin) by ELISA ChEMBL. 24295787
IC50 (binding) = 8 uM Inhibition of 5-LOX (unknown origin) by ELISA ChEMBL. 24295787
IC50 (binding) = 44.6 uM Inhibition of ram seminal vesicle COX-1 assessed as conversion of arachidonic acid to PGH2 ChEMBL. 24295787

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24295787

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.

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