Detailed information for compound 1098516

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 380.437 | Formula: C22H24N2O4
  • H donors: 2 H acceptors: 3 LogP: 4.23 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNC(=O)Cn1c(c2cocc2)c(c2c1cc(cc2)C(=O)O)C1CCCCC1
  • InChi: 1S/C22H24N2O4/c1-23-19(25)12-24-18-11-15(22(26)27)7-8-17(18)20(14-5-3-2-4-6-14)21(24)16-9-10-28-13-16/h7-11,13-14H,2-6,12H2,1H3,(H,23,25)(H,26,27)
  • InChiKey: JEHMPPDKIYIZCV-UHFFFAOYSA-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) glutaminase 0.0293 0.1952 0.3383
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.006 0.006
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0041 0.0011 0.0011
Echinococcus multilocularis FTZ F1 alpha 0.0087 0.0364 0.0364
Schistosoma mansoni nuclear hormone receptor 0.0087 0.0364 0.0354
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0087 0.0364 0.0616
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0093 0.0411 0.0411
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0041 0.0011 0.0011
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.006 0.0049
Schistosoma mansoni microtubule-associated protein tau 0.134 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0087 0.0364 0.0364
Schistosoma mansoni steroid hormone receptor ad4bp 0.0087 0.0364 0.0354
Loa Loa (eye worm) hypothetical protein 0.0746 0.5432 0.945
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0087 0.0364 0.0364
Echinococcus granulosus Nuclear hormone receptor HR96 0.0041 0.0011 0.0011
Schistosoma mansoni hypothetical protein 0.0182 0.1094 0.1084
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0046 0.0049 0.0066
Loa Loa (eye worm) hypothetical protein 0.0087 0.0364 0.0616
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0087 0.0364 0.0616
Brugia malayi photoreceptor-specific nuclear receptor 0.0087 0.0364 0.0616
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0156 0.0899 0.0899
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0041 0.0011 0.0011
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0087 0.0364 0.0364
Loa Loa (eye worm) hypothetical protein 0.0046 0.0049 0.0066
Schistosoma mansoni hypothetical protein 0.0182 0.1094 0.1084
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0087 0.0364 0.0616
Onchocerca volvulus Protein ultraspiracle homolog 0.0087 0.0364 0.058
Loa Loa (eye worm) hypothetical protein 0.0048 0.0067 0.0096
Brugia malayi nuclear receptor NHR-88 0.0087 0.0364 0.0616
Echinococcus granulosus tumor protein p63 0.0329 0.2228 0.2228
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0087 0.0364 0.0616
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0087 0.0364 0.0616
Onchocerca volvulus 0.0245 0.1581 0.2578
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0833 0.61 1
Echinococcus multilocularis geminin 0.0182 0.1094 0.1094
Brugia malayi hypothetical protein 0.0111 0.0553 0.0944
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0202 0.1252 0.1252
Trichomonas vaginalis glutaminase, putative 0.0293 0.1952 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0046 0.0049 0.0049
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0087 0.0364 0.0616
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0087 0.0364 0.0364
Brugia malayi Nuclear hormone receptor-like 1 0.0046 0.0049 0.0066
Brugia malayi Nuclear hormone receptor-like 1 0.0046 0.0049 0.0066
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0087 0.0364 0.0364
Brugia malayi Pre-SET motif family protein 0.0215 0.1352 0.2337
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0087 0.0364 0.0616
Loa Loa (eye worm) hypothetical protein 0.0087 0.0364 0.0616
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0087 0.0364 0.0354
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0087 0.0364 0.0354
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.006 0.006
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.006 0.006
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0087 0.0364 0.0616
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0087 0.0364 0.0616
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0041 0.0011 0.0011
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0087 0.0364 0.0616
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0087 0.0364 0.0354
Brugia malayi ecdysteroid receptor 0.0087 0.0364 0.0616
Onchocerca volvulus Bile acid receptor homolog 0.0087 0.0364 0.058
Schistosoma mansoni jumonji domain containing protein 0.0074 0.0264 0.0253
Entamoeba histolytica hypothetical protein 0.0111 0.0553 0.5
Brugia malayi nuclear receptor RXR 0.0046 0.0049 0.0066
Schistosoma mansoni retinoic acid receptor RXR 0.0202 0.1252 0.1242
Loa Loa (eye worm) steroid hormone receptor 0.0087 0.0364 0.0616
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.0147 0.0237
Loa Loa (eye worm) glutaminase 2 0.0293 0.1952 0.3383
Loa Loa (eye worm) hypothetical protein 0.0087 0.0364 0.0616
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0215 0.1352 0.2337
Loa Loa (eye worm) hypothetical protein 0.0087 0.0364 0.0616
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0087 0.0364 0.0354
Brugia malayi steroid hormone receptor 0.0087 0.0364 0.0616
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0111 0.0553 0.0553
Brugia malayi nuclear hormone receptor 0.0787 0.5747 1
Loa Loa (eye worm) hypothetical protein 0.0087 0.0364 0.0616
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0787 0.5747 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0087 0.0364 0.0616
Schistosoma mansoni transcription factor LCR-F1 0.0111 0.0553 0.0542
Schistosoma mansoni thyroid hormone receptor 0.0087 0.0364 0.0354
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.006 0.0085
Loa Loa (eye worm) hypothetical protein 0.0046 0.0049 0.0066
Echinococcus granulosus ecdysone induced protein 78C 0.0087 0.0364 0.0364
Entamoeba histolytica hypothetical protein 0.0111 0.0553 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0087 0.0364 0.0616
Loa Loa (eye worm) hypothetical protein 0.0046 0.0049 0.0066
Loa Loa (eye worm) hypothetical protein 0.0087 0.0364 0.0616
Brugia malayi hypothetical protein 0.0046 0.0049 0.0066
Brugia malayi jmjC domain containing protein 0.0093 0.0411 0.0698
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.006 0.006
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0087 0.0364 0.0364
Loa Loa (eye worm) hypothetical protein 0.0046 0.0049 0.0066
Loa Loa (eye worm) hypothetical protein 0.0046 0.0049 0.0066
Loa Loa (eye worm) hypothetical protein 0.0087 0.0364 0.0616
Echinococcus granulosus FTZ F1 alpha 0.0087 0.0364 0.0364
Brugia malayi nuclear hormone receptor 0.0087 0.0364 0.0616
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0087 0.0364 0.0616
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0087 0.0364 0.0616
Brugia malayi Nuclear hormone receptor-like 1 0.0087 0.0364 0.0616
Schistosoma mansoni glutaminase 0.0293 0.1952 0.1942
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0087 0.0364 0.0616
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0087 0.0364 0.0364
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0087 0.0364 0.0364
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.006 0.0049
Echinococcus granulosus Nuclear hormone receptor HR96 0.0041 0.0011 0.0011
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0087 0.0364 0.0364
Schistosoma mansoni RAR-like nuclear receptor 0.0087 0.0364 0.0354
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0041 0.0011 0.0011
Echinococcus granulosus geminin 0.0182 0.1094 0.1094
Echinococcus granulosus nuclear receptor nhr 48 0.0041 0.0011 0.0011
Schistosoma mansoni thyroid hormone receptor 0.0087 0.0364 0.0354
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0111 0.0553 0.0553
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0087 0.0364 0.0364
Schistosoma mansoni coup transcription factor 0.0087 0.0364 0.0354
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0087 0.0364 0.0364
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0046 0.0049 0.0038
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0087 0.0364 0.0616
Brugia malayi glutaminase DH11.1 0.0293 0.1952 0.3383
Echinococcus multilocularis thyroid hormone receptor alpha 0.0087 0.0364 0.0364
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0087 0.0364 0.0616
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0046 0.0049 0.0049
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0087 0.0364 0.0616
Entamoeba histolytica hypothetical protein 0.0111 0.0553 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0087 0.0364 0.0354
Echinococcus multilocularis tumor protein p63 0.0329 0.2228 0.2228
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0087 0.0364 0.0616
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0041 0.0011 0.0011
Brugia malayi Steroid receptor seven-up type 2 0.0087 0.0364 0.0616
Schistosoma mansoni hypothetical protein 0.0111 0.0553 0.0542
Echinococcus granulosus thyroid hormone receptor alpha 0.0041 0.0011 0.0011
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0046 0.0049 0.0038
Brugia malayi hypothetical protein 0.0046 0.0049 0.0066
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0087 0.0364 0.0364
Loa Loa (eye worm) hypothetical protein 0.0049 0.0071 0.0103
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.006 0.0049
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0087 0.0364 0.0616
Entamoeba histolytica hypothetical protein 0.0111 0.0553 0.5
Echinococcus multilocularis microtubule associated protein 2 0.134 1 1
Mycobacterium ulcerans glutaminase 0.0293 0.1952 0.5
Loa Loa (eye worm) hypothetical protein 0.0087 0.0364 0.0616
Onchocerca volvulus 0.0087 0.0364 0.058
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0087 0.0364 0.0364
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0067 0.0055
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.006 0.0085
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0087 0.0364 0.0354
Onchocerca volvulus 0.0048 0.0067 0.0091
Echinococcus multilocularis nuclear receptor nhr 48 0.0041 0.0011 0.0011
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0093 0.0411 0.0411

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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