Detailed information for compound 1857037

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 354.357 | Formula: C19H18N2O5
  • H donors: 3 H acceptors: 4 LogP: 3.03 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C(=O)NNC(=O)/C(=C/C(=O)c1ccc(cc1)C)/O
  • InChi: 1S/C19H18N2O5/c1-12-3-5-13(6-4-12)16(22)11-17(23)19(25)21-20-18(24)14-7-9-15(26-2)10-8-14/h3-11,23H,1-2H3,(H,20,24)(H,21,25)/b17-11-
  • InChiKey: QTNQNLKIJVSZAV-BOPFTXTBSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens synuclein, alpha (non A4 component of amyloid precursor) Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461

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
Brugia malayi hypothetical protein 0.0014 0.0282 0.0369
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0164 0.0215
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0101 0.6365 1
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0164 0.0258
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0164 0.0258
Mycobacterium tuberculosis Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH) 0.0035 0.1748 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0101 0.6365 1
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0101 0.6365 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0815 0.0815
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0164 0.0215
Loa Loa (eye worm) hypothetical protein 0.0153 1 1
Plasmodium falciparum glyceraldehyde-3-phosphate dehydrogenase 0.0101 0.6365 1
Plasmodium vivax ataxin-2 like protein, putative 0.0022 0.0815 0.128
Brugia malayi TAR-binding protein 0.0076 0.4651 0.6082
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0164 0.0164
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0164 0.0258
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0164 0.0258
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0164 0.0258
Giardia lamblia Glyceraldehyde 3-phosphate dehydrogenase 0.0101 0.6365 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0164 0.0215
Loa Loa (eye worm) MH2 domain-containing protein 0.0119 0.7647 0.7647
Echinococcus multilocularis tar DNA binding protein 0.0076 0.4651 0.7307
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0164 0.0258
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH1 0.0101 0.6365 1
Plasmodium vivax glyceraldehyde-3-phosphate dehydrogenase, putative 0.0101 0.6365 1
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0101 0.6365 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0164 0.0215
Brugia malayi nuclear hormone receptor 0.0012 0.0164 0.0215
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, C-terminal domain, putative 0.0031 0.1497 0.2353
Schistosoma mansoni coup transcription factor 0.0012 0.0164 0.0258
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0164 0.0215
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0164 0.0215
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0101 0.6365 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0101 0.6365 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0066 0.3933 0.6179
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0035 0.1745 0.2741
Giardia lamblia Glyceraldehyde 3-phosphate dehydrogenase 0.0066 0.3929 0.6173
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0031 0.1497 0.2353
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0164 0.0258
Mycobacterium ulcerans glyceraldehyde 3-phosphate dehydrogenase Gap 0.0101 0.6365 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.4651 0.4651
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0101 0.6365 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0022 0.0815 0.128
Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase, putative 0.0066 0.3929 0.6173
Brugia malayi Glyceraldehyde 3-phosphate dehydrogenase 0.0101 0.6365 0.8323
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0164 0.0215
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.2506 0.3937
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0164 0.0215
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0164 0.0164
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0164 0.0215
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0101 0.6365 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.2506 0.3937
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0164 0.0215
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.0164 1
Brugia malayi hypothetical protein 0.0022 0.0815 0.1065
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.2506 0.3277
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4651 0.7307
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, cytosolic 0.0101 0.6365 1
Chlamydia trachomatis glyceraldehyde-3-phosphate dehydrogenase 0.0101 0.6365 1
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0164 0.0215
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0164 0.0258
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0164 0.0258
Trypanosoma brucei glyceraldehyde-3-phosphate dehydrogenase, putative 0.0066 0.3929 0.6173
Brugia malayi MH2 domain containing protein 0.0119 0.7647 1
Leishmania major glyceraldehyde-3-phosphate dehydrogenase-like protein 0.0066 0.3929 0.5612
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0164 0.0258
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0164 0.0258
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0101 0.6365 1
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0164 0.0258
Brugia malayi ecdysteroid receptor 0.0012 0.0164 0.0215
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4651 0.7307
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0164 0.0164
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0101 0.6365 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.2506 0.3937
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0101 0.6365 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, C-terminal domain, putative 0.0031 0.1497 0.2353
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.2506 0.2506
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0101 0.6365 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0164 0.0164
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.0164 1
Onchocerca volvulus 0.0012 0.0164 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4651 0.7307
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.2506 0.3937
Plasmodium falciparum ataxin-2 like protein, putative 0.0022 0.0815 0.128
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0101 0.6365 0.6365
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.0066 0.3933 0.3933
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.2506 0.3937
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0066 0.3933 0.6179
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0101 0.6365 1
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0101 0.6365 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0164 0.0164
Loa Loa (eye worm) hypothetical protein 0.0066 0.3933 0.3933
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0164 0.0215
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0164 0.0258
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0101 0.6365 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0101 0.6365 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0022 0.0815 0.128
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0101 0.6365 0.6365
Loa Loa (eye worm) hypothetical protein 0.0012 0.0164 0.0164
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4651 0.7307
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.007 0.418 0.418
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0164 0.0215
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0066 0.3933 0.6179
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0164 0.0164
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0164 0.0258
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0164 0.0215
Brugia malayi steroid hormone receptor 0.0012 0.0164 0.0215
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0031 0.1497 0.2353
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0164 0.0258
Trypanosoma brucei PAB1-binding protein , putative 0.0022 0.0815 0.128
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0164 0.0164
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.2506 0.3937
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0101 0.6365 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0164 0.0258
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0164 0.0258
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4651 0.7307
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0164 0.0258
Treponema pallidum glyceraldehyde 3-phosphate dehydrogenase (gap) 0.0101 0.6365 1
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH2 0.0101 0.6365 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0164 0.0164
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0164 0.0258
Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase, putative 0.0066 0.3929 0.6173
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0164 0.0258
Brugia malayi nuclear receptor NHR-88 0.0012 0.0164 0.0215
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0164 0.0258
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0164 0.0258
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0164 0.0258
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0066 0.3933 0.6179
Loa Loa (eye worm) hypothetical protein 0.0012 0.0164 0.0164
Loa Loa (eye worm) hypothetical protein 0.0012 0.0164 0.0164
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0164 0.0258
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.0066 0.3933 0.3933
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0164 0.0215
Brugia malayi glyceraldehyde 3-phosphate dehydrogenase 0.0031 0.1497 0.1958
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.0164 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0101 0.6365 1
Toxoplasma gondii LsmAD domain-containing protein 0.0022 0.0815 0.128
Loa Loa (eye worm) transcription factor SMAD2 0.0119 0.7647 0.7647
Echinococcus granulosus tar DNA binding protein 0.0076 0.4651 0.7307
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0101 0.6365 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0164 0.0164
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0164 0.0215
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0164 0.0164
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0031 0.1497 0.2353
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0101 0.6365 1
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.007 0.418 0.418
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0153 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0164 0.0258
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0164 0.0164
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0101 0.6365 0.6365
Wolbachia endosymbiont of Brugia malayi glyceraldehyde-3-phosphate dehydrogenase, GapA 0.0101 0.6365 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0101 0.6365 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0164 0.0164
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0101 0.6365 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0164 0.0258
Brugia malayi Glyceraldehyde 3-phosphate dehydrogenase 0.0035 0.1745 0.2281
Loa Loa (eye worm) TAR-binding protein 0.0076 0.4651 0.4651
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.2506 0.3937
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0101 0.6365 1
Mycobacterium leprae Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH) 0.0035 0.1748 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0022 0.0815 0.128
Loa Loa (eye worm) RNA binding protein 0.0076 0.4651 0.4651
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0101 0.6365 1
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0164 0.0258
Brugia malayi RNA binding protein 0.0076 0.4651 0.6082
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0164 0.0258
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0164 0.0258
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0164 0.0258
Loa Loa (eye worm) hypothetical protein 0.0012 0.0164 0.0164
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.4651 0.6082

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3162 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] ChEMBL. No reference
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.