Detailed information for compound 926815

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 451.472 | Formula: C24H25N3O6
  • H donors: 2 H acceptors: 4 LogP: 4.51 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O/N=C/1\C=C/C(=N\O)/c2c1c(OC)c(cc2OC)[C@H](OC(=O)c1ccccn1)CC=C(C)C
  • InChi: 1S/C24H25N3O6/c1-14(2)8-11-19(33-24(28)18-7-5-6-12-25-18)15-13-20(31-3)21-16(26-29)9-10-17(27-30)22(21)23(15)32-4/h5-10,12-13,19,29-30H,11H2,1-4H3/b26-16+,27-17+/t19-/m1/s1
  • InChiKey: YNZJICJKESPQBE-JSQPGLSWSA-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 0.0977 1 1
Brugia malayi Animal haem peroxidase family protein 0.0977 1 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0044 0.0213 0.5
Schistosoma mansoni notch 0.019 0.1744 0.1744
Onchocerca volvulus 0.0977 1 1
Brugia malayi Delta serrate ligand family protein 0.019 0.1744 0.1744
Echinococcus granulosus notch 0.019 0.1744 0.1744
Onchocerca volvulus Peroxidasin homolog 0.0977 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0977 1 1
Brugia malayi Cadherin domain containing protein 0.019 0.1744 0.1744
Echinococcus granulosus neurogenic locus notch protein 4 0.019 0.1744 0.1744
Loa Loa (eye worm) hypothetical protein 0.0977 1 1
Brugia malayi EGF-like domain containing protein 0.019 0.1744 0.1744
Schistosoma mansoni lipoxygenase 0.0139 0.1216 0.1216
Schistosoma mansoni hypothetical protein 0.019 0.1744 0.1744
Schistosoma mansoni hypothetical protein 0.019 0.1744 0.1744
Loa Loa (eye worm) hypothetical protein 0.019 0.1744 0.1744
Brugia malayi Calcium binding EGF domain containing protein 0.019 0.1744 0.1744
Brugia malayi Animal haem peroxidase family protein 0.0977 1 1
Brugia malayi EGF-like domain containing protein 0.019 0.1744 0.1744
Loa Loa (eye worm) hypothetical protein 0.0977 1 1
Schistosoma mansoni notch 0.019 0.1744 0.1744
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.019 0.1744 0.1744
Echinococcus multilocularis notch 0.019 0.1744 0.1744
Loa Loa (eye worm) hypothetical protein 0.019 0.1744 0.1744
Echinococcus multilocularis neurogenic locus protein delta 0.019 0.1744 0.1744
Onchocerca volvulus Neurogenic locus notch homolog 0.019 0.1744 0.1744
Schistosoma mansoni hypothetical protein 0.019 0.1744 0.1744
Schistosoma mansoni hypothetical protein 0.019 0.1744 0.1744
Giardia lamblia High cysteine protein 0.019 0.1744 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0072 0.0508 0.188
Brugia malayi EGF-like domain containing protein 0.019 0.1744 0.1744
Brugia malayi notch-like transmembrane receptor 0.019 0.1744 0.1744
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0072 0.0508 0.0508
Echinococcus granulosus neurogenic locus notch protein 0.019 0.1744 0.1744
Echinococcus granulosus protein jagged 2 0.019 0.1744 0.1744
Echinococcus granulosus slit 2 protein 0.019 0.1744 0.1744
Loa Loa (eye worm) blistered cuticle protein 3 0.0977 1 1
Echinococcus multilocularis protein jagged 1 0.019 0.1744 0.1744
Echinococcus multilocularis slit 2 protein 0.019 0.1744 0.1744
Echinococcus multilocularis neurogenic locus notch protein 0.019 0.1744 0.1744
Echinococcus granulosus neurogenic locus notch protein 0.019 0.1744 0.1744
Echinococcus multilocularis fat cadherin tumor suppressor 0.019 0.1744 0.1744
Loa Loa (eye worm) hypothetical protein 0.019 0.1744 0.1744
Echinococcus multilocularis neurogenic locus notch protein 4 0.019 0.1744 0.1744
Brugia malayi Animal haem peroxidase family protein 0.0977 1 1
Echinococcus granulosus neurogenic locus protein delta 0.019 0.1744 0.1744
Loa Loa (eye worm) hypothetical protein 0.0977 1 1
Loa Loa (eye worm) notch protein 0.019 0.1744 0.1744
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0044 0.0213 0.5
Brugia malayi Peroxidasin 0.0977 1 1
Loa Loa (eye worm) hypothetical protein 0.0977 1 1
Schistosoma mansoni peroxidasin 0.0977 1 1
Echinococcus granulosus protein jagged 1 0.019 0.1744 0.1744
Loa Loa (eye worm) hypothetical protein 0.0977 1 1
Onchocerca volvulus 0.019 0.1744 0.1744
Onchocerca volvulus 0.019 0.1744 0.1744
Schistosoma mansoni inositol monophosphatase 0.0044 0.0213 0.0213
Loa Loa (eye worm) hypothetical protein 0.019 0.1744 0.1744
Brugia malayi Muscle positioning protein 4 0.019 0.1744 0.1744
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.019 0.1744 0.1744
Plasmodium vivax multidomain scavenger receptor, putative 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0977 1 1
Loa Loa (eye worm) inositol-1 0.0044 0.0213 0.0213
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0193 0.1779 1
Loa Loa (eye worm) hypothetical protein 0.019 0.1744 0.1744
Loa Loa (eye worm) hypothetical protein 0.019 0.1744 0.1744
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0139 0.1216 0.1216
Loa Loa (eye worm) hypothetical protein 0.019 0.1744 0.1744
Echinococcus multilocularis peroxidasin 0.0977 1 1
Loa Loa (eye worm) hypothetical protein 0.019 0.1744 0.1744
Loa Loa (eye worm) hypothetical protein 0.0977 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0072 0.0508 0.188
Loa Loa (eye worm) animal heme peroxidase 0.0977 1 1
Onchocerca volvulus Peroxidase homolog 0.0977 1 1
Loa Loa (eye worm) hypothetical protein 0.019 0.1744 0.1744
Trichomonas vaginalis inositol monophosphatase, putative 0.0044 0.0213 0.5
Brugia malayi EGF-like domain containing protein 0.019 0.1744 0.1744
Loa Loa (eye worm) animal heme peroxidase 0.0977 1 1
Schistosoma mansoni inositol monophosphatase 0.0044 0.0213 0.0213
Echinococcus granulosus peroxidasin 0.0977 1 1
Onchocerca volvulus 0.0977 1 1
Brugia malayi Inositol-1 0.0044 0.0213 0.0213
Schistosoma mansoni aldehyde dehydrogenase 0.0072 0.0508 0.0508
Plasmodium falciparum LCCL domain-containing protein 0.0023 0 0.5
Schistosoma mansoni notch 0.019 0.1744 0.1744
Brugia malayi Cadherin domain containing protein 0.019 0.1744 0.1744
Schistosoma mansoni hypothetical protein 0.019 0.1744 0.1744
Brugia malayi EGF-like domain containing protein 0.019 0.1744 0.1744
Onchocerca volvulus Neurogenic locus notch protein homolog 0.019 0.1744 0.1744
Echinococcus granulosus inositol monophosphatase 1 0.0044 0.0213 0.0213
Brugia malayi Calcium binding EGF domain containing protein 0.019 0.1744 0.1744
Brugia malayi Calcium binding EGF domain containing protein 0.019 0.1744 0.1744
Loa Loa (eye worm) hypothetical protein 0.019 0.1744 0.1744
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0139 0.1216 0.1216
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0072 0.0508 0.0508
Brugia malayi EGF-like domain containing protein 0.019 0.1744 0.1744
Echinococcus granulosus fibropellin Ia 0.019 0.1744 0.1744
Echinococcus multilocularis neural cadherin 0.019 0.1744 0.1744
Loa Loa (eye worm) hypothetical protein 0.019 0.1744 0.1744
Onchocerca volvulus Putative cubilin 0.019 0.1744 0.1744
Brugia malayi EGF-like domain containing protein 0.019 0.1744 0.1744
Schistosoma mansoni aldehyde dehydrogenase 0.0072 0.0508 0.0508
Loa Loa (eye worm) hypothetical protein 0.0977 1 1
Schistosoma mansoni notch 0.019 0.1744 0.1744
Loa Loa (eye worm) hypothetical protein 0.019 0.1744 0.1744
Mycobacterium ulcerans epoxide hydrolase EphA 0.0193 0.1779 1
Echinococcus granulosus delta-like protein 1 0.019 0.1744 0.1744
Schistosoma mansoni lipoxygenase 0.0097 0.0777 0.0777
Toxoplasma gondii EGF family domain-containing protein 0.019 0.1744 1
Loa Loa (eye worm) hypothetical protein 0.0977 1 1
Loa Loa (eye worm) hypothetical protein 0.019 0.1744 0.1744
Loa Loa (eye worm) animal heme peroxidase 0.0977 1 1
Onchocerca volvulus 0.019 0.1744 0.1744
Loa Loa (eye worm) hypothetical protein 0.019 0.1744 0.1744
Schistosoma mansoni notch 0.019 0.1744 0.1744
Loa Loa (eye worm) Notch2 0.019 0.1744 0.1744
Onchocerca volvulus Slit protein homolog 0.019 0.1744 0.1744
Loa Loa (eye worm) hypothetical protein 0.019 0.1744 0.1744
Echinococcus multilocularis neurogenic locus protein delta 0.019 0.1744 0.1744
Schistosoma mansoni cell polarity protein 0.019 0.1744 0.1744
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0072 0.0508 0.2121
Loa Loa (eye worm) hypothetical protein 0.019 0.1744 0.1744
Brugia malayi Animal haem peroxidase family protein 0.0977 1 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0044 0.0213 0.5
Echinococcus granulosus protein jagged 1 0.019 0.1744 0.1744
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0044 0.0213 0.5
Onchocerca volvulus Dual oxidase homolog 0.0977 1 1
Schistosoma mansoni septate junction protein 0.019 0.1744 0.1744
Onchocerca volvulus 0.019 0.1744 0.1744
Schistosoma mansoni slit 0.019 0.1744 0.1744
Loa Loa (eye worm) hypothetical protein 0.019 0.1744 0.1744
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0044 0.0213 0.5
Onchocerca volvulus Peroxidasin homolog 0.0977 1 1
Brugia malayi Blistered cuticle protein 3 0.0977 1 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0044 0.0213 0.5
Onchocerca volvulus 0.0977 1 1
Loa Loa (eye worm) hypothetical protein 0.019 0.1744 0.1744
Echinococcus multilocularis protein jagged 1 0.019 0.1744 0.1744
Echinococcus multilocularis neurogenic locus notch protein 0.019 0.1744 0.1744
Brugia malayi Animal haem peroxidase family protein 0.0977 1 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0044 0.0213 0.5
Echinococcus granulosus protein jagged 2 0.019 0.1744 0.1744
Loa Loa (eye worm) hypothetical protein 0.0977 1 1
Brugia malayi GCC2 and GCC3 family protein 0.019 0.1744 0.1744
Echinococcus multilocularis protein jagged 2 0.019 0.1744 0.1744
Echinococcus granulosus neural cadherin 0.019 0.1744 0.1744
Onchocerca volvulus Peroxidase homolog 0.0977 1 1
Echinococcus multilocularis inositol monophosphatase 1 0.0044 0.0213 0.0213
Mycobacterium ulcerans aldehyde dehydrogenase 0.0072 0.0508 0.188
Loa Loa (eye worm) hypothetical protein 0.019 0.1744 0.1744
Schistosoma mansoni hypothetical protein 0.019 0.1744 0.1744
Echinococcus multilocularis fibropellin Ia 0.019 0.1744 0.1744
Loa Loa (eye worm) hypothetical protein 0.0977 1 1
Loa Loa (eye worm) hypothetical protein 0.0977 1 1
Onchocerca volvulus Chorion peroxidase homolog 0.0977 1 1
Loa Loa (eye worm) hypothetical protein 0.019 0.1744 0.1744
Loa Loa (eye worm) hypothetical protein 0.019 0.1744 0.1744
Schistosoma mansoni notch 0.019 0.1744 0.1744
Schistosoma mansoni peroxidasin 0.0977 1 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0039 0.0165 0.5
Schistosoma mansoni hypothetical protein 0.019 0.1744 0.1744
Schistosoma mansoni laminin gamma-3 chain 0.019 0.1744 0.1744
Loa Loa (eye worm) hypothetical protein 0.0977 1 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0072 0.0508 1
Onchocerca volvulus 0.019 0.1744 0.1744
Toxoplasma gondii aldehyde dehydrogenase 0.0072 0.0508 0.1923
Loa Loa (eye worm) hypothetical protein 0.019 0.1744 0.1744

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 12.1 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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