Detailed information for compound 1577006

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 298.336 | Formula: C17H18N2O3
  • H donors: 1 H acceptors: 4 LogP: 2.44 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)/C=C/c1cccc(c1)OCc1nc(C)c(nc1C)C
  • InChi: 1S/C17H18N2O3/c1-11-12(2)19-16(13(3)18-11)10-22-15-6-4-5-14(9-15)7-8-17(20)21/h4-9H,10H2,1-3H3,(H,20,21)/b8-7+
  • InChiKey: IZPWNABEFBTKEV-BQYQJAHWSA-N  

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
Schistosoma mansoni synaptic glycoprotein sc2 related 0.009 0.0612 0.6918
Plasmodium falciparum polyprenol reductase, putative 0.009 0.0612 0.5
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0114 0.0878 1
Mycobacterium ulcerans hypothetical protein 0.0637 0.6597 1
Echinococcus multilocularis synaptic glycoprotein sc2 0.009 0.0612 0.0599
Plasmodium vivax polyprenol reductase, putative 0.009 0.0612 1
Loa Loa (eye worm) hypothetical protein 0.0637 0.6597 1
Toxoplasma gondii pantoate-beta-alanine ligase 0.06 0.6194 0.9389
Entamoeba histolytica steroid 5-alpha reductase, putative 0.0637 0.6597 1
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0637 0.6597 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0637 0.6597 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0637 0.6597 1
Echinococcus granulosus 3 oxo 5 alpha steroid 4 dehydrogenase C terminal 0.009 0.0612 0.6968
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.0637 0.6597 0.5
Onchocerca volvulus 0.009 0.0612 0.2259
Mycobacterium tuberculosis Pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme) 0.06 0.6194 0.5
Trichomonas vaginalis set domain proteins, putative 0.0277 0.2661 0.3424
Plasmodium vivax 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.009 0.0612 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0243 0.2293 0.3463
Giardia lamblia Synaptic glycoprotein SC2 0.009 0.0612 0.5
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0637 0.6597 1
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0637 0.6597 1
Plasmodium falciparum 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.009 0.0612 0.5
Loa Loa (eye worm) hypothetical protein 0.009 0.0612 0.0908
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.009 0.0612 0.0908
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.009 0.0612 0.0908
Loa Loa (eye worm) hypothetical protein 0.009 0.0612 0.0908
Schistosoma mansoni lipoxygenase 0.0114 0.0878 1
Echinococcus multilocularis 3 oxo 5 alpha steroid 4 dehydrogenase, C terminal 0.009 0.0612 0.0599
Schistosoma mansoni lipoxygenase 0.008 0.0503 0.5662
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0114 0.0878 0.0865
Echinococcus granulosus histone lysine methyltransferase setb 0.0035 0.0014 0.016
Mycobacterium leprae Probable pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme) 0.06 0.6194 0.5
Onchocerca volvulus 0.0277 0.2661 1
Echinococcus granulosus synaptic glycoprotein sc2 0.009 0.0612 0.6968
Brugia malayi Synaptic glycoprotein SC2 0.009 0.0612 0.0908
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0637 0.6597 1
Brugia malayi Pre-SET motif family protein 0.0243 0.2293 0.3463
Schistosoma mansoni synaptic glycoprotein sc2 related 0.009 0.0612 0.6918
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.0637 0.6597 1
Brugia malayi 3-oxo-5-alpha-steroid 4-dehydrogenase 1 0.0637 0.6597 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 174.92 % Protection against H2O2-induced toxicity in human ECV304 cells assessed as proliferation rate at 100 uM pretreated for 24 hrs before H2O2 challenge measured after 12 hrs by MTT assay ChEMBL. 21993151
Activity (functional) = 306.5 % Protection against H2O2-induced toxicity in human ECV304 cells assessed as proliferation rate at 12.5 uM pretreated for 24 hrs before H2O2 challenge measured after 12 hrs by MTT assay ChEMBL. 21993151
Activity (functional) = 378.38 % Protection against H2O2-induced toxicity in human ECV304 cells assessed as proliferation rate at 25 uM pretreated for 24 hrs before H2O2 challenge measured after 12 hrs by MTT assay ChEMBL. 21993151
Activity (functional) = 472.99 % Protection against H2O2-induced toxicity in human ECV304 cells assessed as proliferation rate at 50 uM pretreated for 24 hrs before H2O2 challenge measured after 12 hrs by MTT assay ChEMBL. 21993151
EC50 (functional) = 0.02 mM Protection against H2O2-induced toxicity in human ECV304 cells assessed as proliferation rate pretreated for 24 hrs before H2O2 challenge measured after 12 hrs by MTT assay ChEMBL. 21993151

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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