Detailed information for compound 926841

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 346.378 | Formula: C18H22N2O5
  • H donors: 3 H acceptors: 3 LogP: 3.02 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O/N=C/1\C=C/C(=N\O)/c2c1c(OC)c(cc2OC)[C@H](CC=C(C)C)O
  • InChi: 1S/C18H22N2O5/c1-10(2)5-8-14(21)11-9-15(24-3)16-12(19-22)6-7-13(20-23)17(16)18(11)25-4/h5-7,9,14,21-23H,8H2,1-4H3/b19-12+,20-13+/t14-/m0/s1
  • InChiKey: NXQOILUNQMZUJD-NLANNOSLSA-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
Loa Loa (eye worm) hypothetical protein 0.0605 1 1
Schistosoma mansoni glucose transport protein 0.0123 0.1494 0.0409
Trypanosoma cruzi hexose transporter, putative 0.0038 0 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0102 0.1132 0.7575
Echinococcus multilocularis General substrate transporter 0.0106 0.1189 0.0065
Leishmania major glucose transporter, lmgt3 0.0038 0 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0605 1 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0123 0.1494 0.0409
Schistosoma mansoni glucose transport protein 0.0123 0.1494 0.0409
Loa Loa (eye worm) hypothetical protein 0.0605 1 1
Onchocerca volvulus 0.0102 0.1132 0.5
Toxoplasma gondii facilitative glucose transporter GT1 0.0123 0.1494 0.5
Trypanosoma cruzi hexose transporter, putative 0.0038 0 0.5
Leishmania major glucose transporter, lmgt2 0.0038 0 0.5
Trypanosoma brucei glucose transporter, putative 0.0038 0 0.5
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0123 0.1494 0.0409
Mycobacterium ulcerans carboxylesterase, LipT 0.0102 0.1132 0.5
Trypanosoma brucei glucose transporter, putative 0.0038 0 0.5
Trypanosoma brucei THT1 - hexose transporter, putative 0.0038 0 0.5
Onchocerca volvulus 0.0102 0.1132 0.5
Loa Loa (eye worm) carboxylesterase 0.0605 1 1
Echinococcus granulosus General substrate transporter 0.0106 0.1189 0.0065
Plasmodium falciparum hexose transporter 0.0123 0.1494 0.5
Echinococcus granulosus acetylcholinesterase 0.0605 1 1
Echinococcus granulosus acetylcholinesterase 0.0605 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0102 0.1132 0.5
Onchocerca volvulus 0.0102 0.1132 0.5
Trypanosoma brucei THT1 - hexose transporter, putative 0.0038 0 0.5
Trypanosoma brucei glucose transporter 1E 0.0038 0 0.5
Trichomonas vaginalis spcc417.12 protein, putative 0.0102 0.1132 0.7575
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0123 0.1494 0.0409
Plasmodium vivax hexose transporter 0.0123 0.1494 0.5
Leishmania major glucose transporter, lmgt1 0.0038 0 0.5
Trypanosoma brucei glucose transporter, putative 0.0038 0 0.5
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0123 0.1494 0.0409
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0102 0.1132 0.5
Trypanosoma brucei THT1 - hexose transporter, putative 0.0038 0 0.5
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.0123 0.1494 0.0409
Brugia malayi Carboxylesterase family protein 0.0605 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0605 1 1
Trypanosoma brucei glucose transporter, putative 0.0038 0 0.5
Trypanosoma brucei glucose transporter, putative 0.0038 0 0.5
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0123 0.1494 0.0409
Trypanosoma cruzi hexose transporter, putative 0.0038 0 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0102 0.1132 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0605 1 1
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0123 0.1494 0.0409
Onchocerca volvulus 0.0102 0.1132 0.5
Leishmania major glucose transporter/membrane transporter D2, putative 0.0038 0 0.5
Schistosoma mansoni glucose transport protein 0.0123 0.1494 0.0409
Loa Loa (eye worm) sugar transporter 0.0123 0.1494 0.0409
Trypanosoma brucei glucose transporter 2A 0.0038 0 0.5
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0123 0.1494 0.0409
Trypanosoma brucei glucose transporter, putative 0.0038 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0605 1 1
Onchocerca volvulus 0.0102 0.1132 0.5
Trypanosoma brucei glucose transporter, putative 0.0038 0 0.5
Trypanosoma cruzi hexose transporter 0.0038 0 0.5
Trypanosoma brucei glucose transporter, putative 0.0038 0 0.5
Brugia malayi Sugar transporter family protein 0.0123 0.1494 0.0409
Schistosoma mansoni hypothetical protein 0.0123 0.1494 0.0409
Echinococcus granulosus carboxylesterase 5A 0.0605 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0123 0.1494 1
Echinococcus multilocularis acetylcholinesterase 0.0605 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 13.8 uM Cytotoxicity against human K562 cells by MTT assay ChEMBL. 25127868
IC50 (functional) = 30.2 uM Cytotoxicity against human DU145 cells by MTT assay ChEMBL. 25127868

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25127868

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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