Detailed information for compound 290526

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 391.417 | Formula: C23H21NO5
  • H donors: 3 H acceptors: 4 LogP: 4.87 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(c(c1)/C=N/c1ccc(c(c1)C(=O)OCCCc1ccccc1)O)O
  • InChi: 1S/C23H21NO5/c25-19-9-11-21(26)17(13-19)15-24-18-8-10-22(27)20(14-18)23(28)29-12-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,13-15,25-27H,4,7,12H2/b24-15+
  • InChiKey: CQFPLJXXCPMUBR-BUVRLJJBSA-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
Onchocerca volvulus 0.0055 0.019 0.499
Loa Loa (eye worm) hypothetical protein 0.0029 0.0055 0.0055
Echinococcus multilocularis protein dispatched 1 0.0814 0.4062 0.4007
Loa Loa (eye worm) hypothetical protein 0.0187 0.0864 0.0864
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0114 0.0492 0.0492
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0114 0.0492 0.0492
Loa Loa (eye worm) acyl-CoA desaturase 0.0055 0.0188 0.0188
Schistosoma mansoni patched 1 0.0814 0.4062 0.4007
Schistosoma mansoni single-minded 0.0056 0.0192 0.0101
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.1977 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0115 0.0493 0.0405
Trypanosoma brucei PAB1-binding protein , putative 0.0029 0.0055 0.0055
Leishmania major stearic acid desaturase, putative 0.0069 0.0262 0.0262
Brugia malayi Calcitonin receptor-like protein seb-1 0.0114 0.0492 0.0492
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0115 0.0493 0.0405
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0927 0.4642 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.0307 0.0307
Loa Loa (eye worm) hypothetical protein 0.1977 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0078 0.0307 0.0307
Echinococcus multilocularis transfer RNA-Lys 0.0041 0.0118 0.0026
Echinococcus granulosus survival motor neuron protein 1 0.0271 0.1293 0.1212
Mycobacterium ulcerans putative regulatory protein 0.0041 0.0118 0.0118
Schistosoma mansoni hypothetical protein 0.0078 0.0307 0.0217
Loa Loa (eye worm) hypothetical protein 0.0036 0.0092 0.0092
Brugia malayi hypothetical protein 0.0029 0.0055 0.0055
Trypanosoma cruzi fatty acid desaturase, putative 0.0055 0.0188 0.0188
Loa Loa (eye worm) latrophilin receptor protein 2 0.0036 0.0092 0.0092
Schistosoma mansoni survival motor neuron protein 0.0055 0.019 0.0099
Onchocerca volvulus 0.0069 0.0262 1
Brugia malayi hypothetical protein 0.0187 0.0864 0.0864
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.1977 1 1
Brugia malayi hypothetical protein 0.0271 0.1293 0.1293
Trypanosoma cruzi fatty acid desaturase, putative 0.0069 0.0262 0.0262
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0055 0.0055
Plasmodium falciparum stearoyl-CoA desaturase 0.0055 0.0188 1
Brugia malayi hypothetical protein 0.0019 0.0003 0.0003
Trypanosoma cruzi fatty acid desaturase, putative 0.0055 0.0188 0.0188
Brugia malayi PAS domain containing protein 0.0056 0.0192 0.0192
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0814 0.4062 0.4062
Echinococcus multilocularis survival motor neuron protein 1 0.0271 0.1293 0.1212
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0055 0.0055
Brugia malayi Steroid receptor seven-up type 2 0.0115 0.0493 0.0493
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.1977 1 1
Echinococcus granulosus Niemann Pick C1 protein 0.0814 0.4062 0.4007
Brugia malayi hypoxia-induced factor 1 0.0173 0.079 0.079
Loa Loa (eye worm) hypothetical protein 0.0109 0.0465 0.0465
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0927 0.4642 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0036 0.0092 0.0092
Brugia malayi Cytochrome P450 family protein 0.003 0.006 0.006
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.1977 1 1
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.1977 1 1
Echinococcus granulosus single minded 2 0.0041 0.0118 0.0026
Brugia malayi Latrophilin receptor protein 2 0.0036 0.0092 0.0092
Brugia malayi acyl-CoA desaturase 0.0055 0.0188 0.0188
Loa Loa (eye worm) hypothetical protein 0.0114 0.0492 0.0492
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0055 0.019 0.019
Echinococcus granulosus sterol regulatory element binding protein 0.0814 0.4062 0.4007
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0927 0.4642 1
Loa Loa (eye worm) nuclear hormone receptor 0.0109 0.0462 0.0462
Echinococcus multilocularis sterol regulatory element binding protein 0.0814 0.4062 0.4007
Onchocerca volvulus 0.0069 0.0262 1
Schistosoma mansoni aryl hydrocarbon receptor 0.0056 0.0192 0.0101
Loa Loa (eye worm) cytochrome P450 family protein 0.003 0.006 0.006
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.1977 1 1
Trypanosoma brucei fatty acid desaturase, putative 0.0069 0.0262 0.0262
Brugia malayi CHE-14 protein 0.0814 0.4062 0.4062
Schistosoma mansoni hypothetical protein 0.0055 0.019 0.0099
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.1977 1 1
Loa Loa (eye worm) hypothetical protein 0.0271 0.1293 0.1293
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0927 0.4642 1
Echinococcus multilocularis protein patched 0.0814 0.4062 0.4007
Leishmania major hypothetical protein, conserved 0.0029 0.0055 0.0055
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.1977 1 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0814 0.4062 0.4007
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0055 0.0188 1
Loa Loa (eye worm) hypothetical protein 0.0814 0.4062 0.4062
Loa Loa (eye worm) hypoxia-induced factor 1 0.0173 0.079 0.079
Toxoplasma gondii LsmAD domain-containing protein 0.0029 0.0055 0.5
Echinococcus granulosus Protein patched homolog 1 0.0814 0.4062 0.4007
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0814 0.4062 0.4007
Leishmania major fatty-acid desaturase, putative 0.0069 0.0262 0.0262
Brugia malayi bHLH-PAS transcription factor 0.0041 0.0118 0.0118

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) uM Inhibition of EGF-Receptor in ER 22 cell membrane (Not tested) ChEMBL. 8145236
IC50 (functional) 0 uM Inhibition of EGF-Receptor in ER 22 cell membrane (Not tested) ChEMBL. 8145236
IC50 (functional) 0 uM Inhibition of EGF-stimulated DNA synthesis in ER 22 (EGF-receptor expressing) cells (Not tested) ChEMBL. 8145236

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

1 literature reference was collected for this gene.

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