Detailed information for compound 106497

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 380.437 | Formula: C22H24N2O4
  • H donors: 1 H acceptors: 3 LogP: 3.11 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)N(C[C@@H](c1cccc(c1)OCc1ccc2c(n1)cccc2)O)C
  • InChi: 1S/C22H24N2O4/c1-3-27-22(26)24(2)14-21(25)17-8-6-9-19(13-17)28-15-18-12-11-16-7-4-5-10-20(16)23-18/h4-13,21,25H,3,14-15H2,1-2H3/t21-/m0/s1
  • InChiKey: CVFJBYHDLINCMX-NRFANRHFSA-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
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0063 0.007 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0037 0.0023 0.0023
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0932 0.1652 0.1652
Loa Loa (eye worm) hypothetical protein 0.5516 1 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0932 0.1652 0.1652
Brugia malayi hypothetical protein 0.0932 0.1652 0.1652
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0069 0.008 0.008
Toxoplasma gondii aldehyde dehydrogenase 0.0069 0.008 0.0674
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0025 0.0001 0.0001
Onchocerca volvulus 0.0031 0.0011 0.0058
Loa Loa (eye worm) hypothetical protein 0.003 0.001 0.001
Echinococcus granulosus fructose 16 bisphosphatase 1 0.0352 0.0597 0.0597
Loa Loa (eye worm) hypothetical protein 0.0932 0.1652 0.1652
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0069 0.008 0.0065
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0037 0.0023 0.0023
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0063 0.007 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0025 0.0001 0.0001
Echinococcus multilocularis lamin dm0 0.0031 0.0011 0.0011
Brugia malayi Nuclear hormone receptor-like 1 0.0025 0.0001 0.0001
Brugia malayi fructose-1,6-bisphosphatase 0.0352 0.0597 0.0597
Echinococcus granulosus glutamate NMDA receptor subunit 0.0207 0.0333 0.0333
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0025 0.0001 0.0001
Loa Loa (eye worm) carboxylesterase 0.5516 1 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0048 0.0043 0.5
Loa Loa (eye worm) hypothetical protein 0.0932 0.1652 0.1652
Echinococcus granulosus ecdysone induced protein 78C 0.0025 0.0001 0.0001
Toxoplasma gondii hypothetical protein 0.0055 0.0055 0.0216
Echinococcus multilocularis lamin 0.0031 0.0011 0.0011
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0088 0.0115 0.0115
Echinococcus multilocularis musashi 0.0031 0.0011 0.0011
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.0131 0.0194 0.2722
Echinococcus multilocularis ecdysone induced protein 78C 0.0025 0.0001 0.0001
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0161 0.0248 0.325
Loa Loa (eye worm) hypothetical protein 0.0932 0.1652 0.1652
Onchocerca volvulus 0.0031 0.0011 0.0058
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0164 0.0254 0.0254
Echinococcus granulosus intermediate filament protein 0.0031 0.0011 0.0011
Trypanosoma brucei mitochondrial DNA polymerase beta 0.034 0.0574 0.9594
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0025 0.0001 0.0001
Brugia malayi steroid hormone receptor 0.0025 0.0001 0.0001
Mycobacterium ulcerans aldehyde dehydrogenase 0.0069 0.008 0.0065
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0932 0.1652 1
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0207 0.0333 0.0333
Echinococcus granulosus histone acetyltransferase KAT2B 0.0159 0.0246 0.0246
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0025 0.0001 0.0001
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0025 0.0001 0.0001
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0932 0.1652 0.1652
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0352 0.0597 1
Brugia malayi Carboxylesterase family protein 0.0932 0.1652 0.1652
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0025 0.0001 0.0001
Schistosoma mansoni lamin 0.0031 0.0011 0.0011
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0062 0.0069 0.0069
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0025 0.0001 0.0001
Brugia malayi acetyltransferase, GNAT family protein 0.0164 0.0254 0.0254
Leishmania major 0.0352 0.0597 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0161 0.0248 0.3714
Loa Loa (eye worm) carboxylesterase 0.0932 0.1652 0.1652
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0025 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0932 0.1652 0.1652
Loa Loa (eye worm) acetylcholinesterase 1 0.5516 1 1
Brugia malayi Carboxylesterase family protein 0.5516 1 1
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0011 0.0011
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0025 0.0001 0.0001
Leishmania major mitochondrial DNA polymerase beta 0.034 0.0574 0.9564
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0932 0.1652 1
Echinococcus multilocularis carboxylesterase 5A 0.5516 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0025 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.5516 1 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0001 0.0001
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0161 0.0248 0.3714
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0164 0.0254 0.0254
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0025 0.0001 0.0001
Mycobacterium ulcerans aldehyde dehydrogenase 0.0069 0.008 0.0065
Onchocerca volvulus 0.0932 0.1652 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0011 0.0011
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0025 0.0001 0.0001
Toxoplasma gondii fructose-bisphospatase II 0.0352 0.0597 1
Schistosoma mansoni hypothetical protein 0.0191 0.0302 0.0302
Brugia malayi Steroid receptor seven-up type 2 0.0025 0.0001 0.0001
Onchocerca volvulus 0.0932 0.1652 1
Brugia malayi Carboxylesterase family protein 0.0932 0.1652 0.1652
Loa Loa (eye worm) cytochrome P450 family protein 0.0055 0.0056 0.0056
Loa Loa (eye worm) hypothetical protein 0.0025 0.0001 0.0001
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0025 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0932 0.1652 0.1652
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0025 0.0001 0.0001
Echinococcus granulosus acetylcholinesterase 0.5516 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0025 0.0001 0.0001
Mycobacterium ulcerans carboxylesterase, LipT 0.0932 0.1652 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0025 0.0001 0.0001
Loa Loa (eye worm) steroid hormone receptor 0.0025 0.0001 0.0001
Schistosoma mansoni retinoic acid receptor RXR 0.0025 0.0001 0.0001
Chlamydia trachomatis glutamine binding protein 0.0063 0.007 0.5
Entamoeba histolytica acetyltransferase, GNAT family 0.0044 0.0036 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0025 0.0001 0.0001
Schistosoma mansoni BC026374 protein (S09 family) 0.0932 0.1652 0.1652
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0025 0.0001 0.0001
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0037 0.0023 0.0023
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0025 0.0001 0.0001
Schistosoma mansoni intermediate filament proteins 0.0031 0.0011 0.0011
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.0352 0.0597 0.0597
Brugia malayi Cytochrome P450 family protein 0.0055 0.0056 0.0056
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0025 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0025 0.0001 0.0001
Schistosoma mansoni acetylcholinesterase 0.0932 0.1652 0.1652
Echinococcus granulosus BC026374 protein S09 family 0.0932 0.1652 0.1652
Schistosoma mansoni glutamate receptor NMDA 0.0037 0.0023 0.0023
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.034 0.0574 0.9594
Schistosoma mansoni thyroid hormone receptor 0.0025 0.0001 0.0001
Giardia lamblia Histone acetyltransferase GCN5 0.0044 0.0036 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0025 0.0001 0.0001
Echinococcus granulosus glutamate receptor 2 0.0037 0.0023 0.0023
Echinococcus granulosus FTZ F1 alpha 0.0025 0.0001 0.0001
Schistosoma mansoni thyroid hormone receptor 0.0025 0.0001 0.0001
Schistosoma mansoni aldehyde dehydrogenase 0.0069 0.008 0.008
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.5516 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0932 0.1652 0.1652
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0025 0.0001 0.0001
Echinococcus multilocularis neuroligin 0.0932 0.1652 0.1652
Schistosoma mansoni aldehyde dehydrogenase 0.0069 0.008 0.008
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0025 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0025 0.0001 0.0001
Trypanosoma brucei sedoheptulose-1,7-bisphosphatase 0.0131 0.0194 0.2733
Echinococcus granulosus para nitrobenzyl esterase 0.0932 0.1652 0.1652
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0932 0.1652 0.1652
Trypanosoma brucei fructose-1,6-bisphosphatase 0.0352 0.0597 1
Brugia malayi intermediate filament protein 0.0031 0.0011 0.0011
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0037 0.0023 0.0023
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0025 0.0001 0.0001
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0025 0.0001 0.0001
Plasmodium falciparum histone acetyltransferase GCN5 0.0044 0.0036 0.5
Brugia malayi Carboxylesterase family protein 0.0932 0.1652 0.1652
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0037 0.0023 0.0023
Onchocerca volvulus 0.0932 0.1652 1
Toxoplasma gondii fructose-bisphospatase I 0.0131 0.0194 0.2722
Schistosoma mansoni nuclear hormone receptor 0.0025 0.0001 0.0001
Schistosoma mansoni glutamate receptor NMDA 0.0207 0.0333 0.0333
Loa Loa (eye worm) hypothetical protein 0.0025 0.0001 0.0001
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0025 0.0001 0.0001
Brugia malayi ecdysteroid receptor 0.0025 0.0001 0.0001
Echinococcus multilocularis nmda type glutamate receptor 0.0088 0.0115 0.0115
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0037 0.0023 0.0023
Mycobacterium tuberculosis Carboxylesterase LipT 0.0932 0.1652 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0037 0.0023 0.0023
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0025 0.0001 0.0001
Schistosoma mansoni hypothetical protein 0.0191 0.0302 0.0302
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0037 0.0023 0.0023
Brugia malayi nuclear receptor NHR-88 0.0025 0.0001 0.0001
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0352 0.0597 0.0597
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0932 0.1652 0.1652
Mycobacterium tuberculosis Conserved hypothetical protein 0.0179 0.0281 0.1335
Echinococcus multilocularis geminin 0.0191 0.0302 0.0302
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0352 0.0597 1
Echinococcus multilocularis acetylcholinesterase 0.5516 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0025 0.0001 0.0001
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0025 0.0001 0.0001
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0025 0.0001 0.0001
Schistosoma mansoni lamin 0.0031 0.0011 0.0011
Loa Loa (eye worm) hypothetical protein 0.0025 0.0001 0.0001
Echinococcus multilocularis acetylcholinesterase 0.5516 1 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0011 0.0011
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0063 0.007 0.5
Echinococcus granulosus histone acetyltransferase KAT2B 0.0048 0.0043 0.0043
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0011 0.0011
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0025 0.0001 0.0001
Echinococcus granulosus neuroligin 0.0932 0.1652 0.1652
Echinococcus multilocularis glutamate receptor 2 0.0037 0.0023 0.0023
Loa Loa (eye worm) carboxylesterase 0.0932 0.1652 0.1652
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0058 0.0061 0.0343
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0062 0.0069 0.0069
Echinococcus granulosus nmda type glutamate receptor 0.0088 0.0115 0.0115
Onchocerca volvulus 0.0932 0.1652 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0001 0.0001
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0025 0.0001 0.0001
Brugia malayi Carboxylesterase family protein 0.0932 0.1652 0.1652
Echinococcus granulosus acetylcholinesterase 0.5516 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0025 0.0001 0.0001
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0025 0.0001 0.0001
Echinococcus multilocularis BC026374 protein (S09 family) 0.0932 0.1652 0.1652
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0025 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0025 0.0001 0.0001
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0025 0.0001 0.0001
Onchocerca volvulus 0.0932 0.1652 1
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0131 0.0194 0.2733
Loa Loa (eye worm) acetyltransferase 0.0164 0.0254 0.0254
Echinococcus granulosus geminin 0.0191 0.0302 0.0302
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.034 0.0574 0.9594
Echinococcus granulosus lamin 0.0031 0.0011 0.0011
Schistosoma mansoni coup transcription factor 0.0025 0.0001 0.0001
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0932 0.1652 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0069 0.008 0.0065
Echinococcus multilocularis para nitrobenzyl esterase 0.0932 0.1652 0.1652
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0025 0.0001 0.0001
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0069 0.008 0.008
Schistosoma mansoni fructose-16-bisphosphatase-related 0.0352 0.0597 0.0597
Mycobacterium ulcerans hypothetical protein 0.0179 0.0281 0.1335
Schistosoma mansoni gliotactin 0.0932 0.1652 0.1652
Brugia malayi nuclear hormone receptor 0.0025 0.0001 0.0001
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0025 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0932 0.1652 0.1652
Trichomonas vaginalis spcc417.12 protein, putative 0.0932 0.1652 1
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0131 0.0194 0.2733
Echinococcus granulosus carboxylesterase 5A 0.5516 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0025 0.0001 0.0001
Schistosoma mansoni steroid hormone receptor ad4bp 0.0025 0.0001 0.0001
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0025 0.0001 0.0001
Echinococcus granulosus lamin dm0 0.0031 0.0011 0.0011
Schistosoma mansoni lipoxygenase 0.0062 0.0069 0.0069
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0025 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0932 0.1652 0.1652
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0025 0.0001 0.0001

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) 0 % Inhibition of LTD4 (leukotrine) induced bronchospasm in the guinea pig when administered perorally (50 mg/kg) ChEMBL. 3669017
Inhibition (functional) 0 % Inhibition of ovalbumin (OA) induced bronchospasm in the guinea pig at 50 mg/kg ChEMBL. 3669017
Inhibition (functional) = 20 % Inhibition of Ovalbumin (OA) induced bronchospasm in the guinea pig when administered intraduodenally (50 mg/kg) ChEMBL. 3669017
Inhibition (functional) = 20 % Inhibition of Ovalbumin (OA) induced bronchospasm in the guinea pig when administered intraduodenally (50 mg/kg) ChEMBL. 3669017
Inhibition (functional) = 71 % Inhibition of LTD4 (leukotrine) induced bronchospasm in the guinea pig when administered intraduodenally (50 mg/kg) ChEMBL. 3669017
Inhibition (functional) = 71 % Inhibition of LTD4 (leukotrine) induced bronchospasm in the guinea pig when administered intraduodenally (50 mg/kg) ChEMBL. 3669017

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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