Detailed information for compound 1840828

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 537.561 | Formula: C28H31N3O8
  • H donors: 4 H acceptors: 5 LogP: 3.52 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)C1=C(C)NC(=C(C1c1ccc(cc1)OCC(=O)N/N=C/c1ccc(cc1O)O)C(=O)OCC)C
  • InChi: 1S/C28H31N3O8/c1-5-37-27(35)24-16(3)30-17(4)25(28(36)38-6-2)26(24)18-8-11-21(12-9-18)39-15-23(34)31-29-14-19-7-10-20(32)13-22(19)33/h7-14,26,30,32-33H,5-6,15H2,1-4H3,(H,31,34)/b29-14+
  • InChiKey: FGVAGDHCOZHGHK-IPPBACCNSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 ETS transcription factor Elf 2 0.0012 0.0077 0.0134
Giardia lamblia Kinase, CMGC MAPK 0.0152 0.5721 0.5
Brugia malayi transcription factor E74 isoform 0.0012 0.0077 0.0077
Schistosoma mansoni gabp alpha 0.0085 0.3011 0.3011
Brugia malayi MAP kinase sur-1 0.0152 0.5721 0.5721
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0152 0.5721 0.5721
Brugia malayi DNA-binding protein D-ETS-3 0.0012 0.0077 0.0077
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0152 0.5721 0.5
Echinococcus multilocularis ETS transcription factor Elf 1 0.0012 0.0077 0.0134
Echinococcus granulosus ewsr:fli fusion protein type 0.0012 0.0077 0.0134
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0085 0.3011 0.3011
Echinococcus multilocularis mitogen activated protein kinase 0.0152 0.5721 1
Echinococcus granulosus ETS transcription factor Elf 5 0.0012 0.0077 0.0134
Loa Loa (eye worm) hypothetical protein 0.0012 0.0077 0.0077
Schistosoma mansoni ets-related 0.0258 1 1
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0012 0.0077 0.0077
Loa Loa (eye worm) hypothetical protein 0.0012 0.0077 0.0077
Echinococcus granulosus protein C ets 2 0.0012 0.0077 0.0134
Echinococcus multilocularis ETS transcription factor Elf 2 0.0012 0.0077 0.0134
Brugia malayi Ets-domain containing protein 0.0085 0.3011 0.3011
Echinococcus granulosus mitogen activated protein kinase 0.0152 0.5721 1
Echinococcus granulosus ETS domain containing protein Elk 1 0.0012 0.0077 0.0134
Echinococcus multilocularis ETS domain containing protein Elk 1 0.0012 0.0077 0.0134
Trichomonas vaginalis CMGC family protein kinase 0.0152 0.5721 0.5
Brugia malayi Ets-domain containing protein 0.0085 0.3011 0.3011
Echinococcus multilocularis ETS transcription factor Elf 2 0.0012 0.0077 0.0134
Loa Loa (eye worm) DNA-binding protein D-ETS-3 0.0012 0.0077 0.0077
Loa Loa (eye worm) D-ets-2 protein 0.0012 0.0077 0.0077
Echinococcus multilocularis ewsr:fli fusion protein type 0.0012 0.0077 0.0134
Trichomonas vaginalis CMGC family protein kinase 0.0152 0.5721 0.5
Schistosoma mansoni ets 0.0012 0.0077 0.0077
Schistosoma mansoni serine/threonine protein kinase 0.0152 0.5721 0.5721
Schistosoma mansoni hypothetical protein 0.0012 0.0077 0.0077
Echinococcus multilocularis GA binding protein alpha chain 0.0085 0.3011 0.5264
Echinococcus multilocularis protein C ets 2 0.0012 0.0077 0.0134
Brugia malayi Ets-domain containing protein 0.0012 0.0077 0.0077
Schistosoma mansoni ets-related 0.0012 0.0077 0.0077
Brugia malayi N-terminal motif family protein 0.0212 0.8136 0.8136
Schistosoma mansoni polyomavirus enhancer activator 3 pea3 0.0012 0.0077 0.0077
Trichomonas vaginalis CMGC family protein kinase 0.0152 0.5721 0.5
Loa Loa (eye worm) fli-1 protein 0.0258 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0152 0.5721 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0152 0.5721 0.5
Echinococcus granulosus GA binding protein alpha chain 0.0085 0.3011 0.5264
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0152 0.5721 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0152 0.5721 0.5
Loa Loa (eye worm) hypothetical protein 0.0212 0.8136 0.8136
Echinococcus multilocularis mitogen activated protein kinase 3 0.0152 0.5721 1
Echinococcus granulosus ETS transcription factor Elf 1 0.0012 0.0077 0.0134
Echinococcus multilocularis ETS transcription factor Elf 5 0.0012 0.0077 0.0134
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0212 0.8136 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0152 0.5721 0.5
Echinococcus multilocularis ets variant gene 4 0.0012 0.0077 0.0134
Echinococcus granulosus mitogen activated protein kinase 3 0.0152 0.5721 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.2514 0.2514
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0152 0.5721 0.5
Schistosoma mansoni elf1 0.0012 0.0077 0.0077
Schistosoma mansoni hypothetical protein 0.0012 0.0077 0.0077
Trypanosoma brucei protein kinase, putative 0.0152 0.5721 0.5
Echinococcus granulosus ETS transcription factor Elf 2 0.0012 0.0077 0.0134
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0152 0.5721 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0152 0.5721 0.5
Loa Loa (eye worm) ets-domain-containing protein 0.0012 0.0077 0.0077

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Anticonvulsant activity in mouse assessed as protection against maximal electroshock-induced epileptic seizures at 30 to 300 mg/kg, ip after 0.5 to 4 hrs ChEMBL. 24177360

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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