Detailed information for compound 55952

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 408.446 | Formula: C20H28N2O7
  • H donors: 6 H acceptors: 5 LogP: 0.22 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCNc1ccc(cc1O)/C=C(/C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H]2[C@H]([C@@H]1O)OCO2)\C
  • InChi: 1S/C20H28N2O7/c1-3-6-21-12-5-4-11(8-13(12)23)7-10(2)20(27)22-14-15(24)17(26)19-18(16(14)25)28-9-29-19/h4-5,7-8,14-19,21,23-26H,3,6,9H2,1-2H3,(H,22,27)/b10-7+/t14-,15+,16-,17-,18+,19-/m1/s1
  • InChiKey: MIDDJVVTCMTMLO-ZKVKIDQDSA-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
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0939 1 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0443 0.4655 0.4655
Onchocerca volvulus Protein ultraspiracle homolog 0.0939 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0443 0.4655 0.4655
Schistosoma mansoni nuclear receptor 0.0443 0.4655 0.4655
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0939 1 1
Loa Loa (eye worm) hypothetical protein 0.0443 0.4655 0.4655
Schistosoma mansoni nuclear hormone receptor 0.0443 0.4655 0.4655
Loa Loa (eye worm) nuclear hormone receptor 0.0443 0.4655 0.4655
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0443 0.4655 0.4655
Brugia malayi orphan nuclear receptor NR2E1 0.0443 0.4655 0.4655
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0939 1 1
Loa Loa (eye worm) hypothetical protein 0.0939 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0041 0.0328 0.0328
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0939 1 1
Schistosoma mansoni nuclear receptor nhr-48 0.0443 0.4655 0.4655
Loa Loa (eye worm) hypothetical protein 0.0443 0.4655 0.4655
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0939 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0496 0.5227 0.5227
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0939 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0939 1 1
Brugia malayi nuclear hormone receptor family member odr-7 0.0443 0.4655 0.4655
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0939 1 1
Brugia malayi steroid hormone receptor 0.0939 1 1
Schistosoma mansoni thyroid hormone receptor 0.0939 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0443 0.4655 0.4655
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0939 1 1
Brugia malayi ecdysone receptor 0.0443 0.4655 0.4655
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0443 0.4655 0.4655
Loa Loa (eye worm) hypothetical protein 0.0939 1 1
Brugia malayi hypothetical protein 0.0443 0.4655 0.4655
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0443 0.4655 0.4655
Echinococcus granulosus nuclear receptor nhr 48 0.0443 0.4655 0.4655
Loa Loa (eye worm) hypothetical protein 0.0939 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0939 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0939 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0939 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0496 0.5227 0.5227
Loa Loa (eye worm) hypothetical protein 0.0443 0.4655 0.4655
Loa Loa (eye worm) hypothetical protein 0.0443 0.4655 0.4655
Loa Loa (eye worm) ectopic membrane ruffles in embryo protein 1 0.0214 0.219 0.219
Trichomonas vaginalis molybdopterin biosynthesis moeb protein, putative 0.0066 0.0596 0.2591
Toxoplasma gondii NEDD8-activating enzyme E1 catalytic subunit 0.0214 0.219 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0939 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0939 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0038 0.0291 0.0291
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0939 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0443 0.4655 0.4655
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0939 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0939 1 1
Brugia malayi hypothetical protein 0.0443 0.4655 0.4655
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0939 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0939 1 1
Loa Loa (eye worm) hypothetical protein 0.0443 0.4655 0.4655
Schistosoma mansoni voltage-gated potassium channel 0.0041 0.0328 0.0328
Loa Loa (eye worm) hypothetical protein 0.0939 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0496 0.5227 0.5227
Loa Loa (eye worm) hypothetical protein 0.0443 0.4655 0.4655
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0443 0.4655 0.4655
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0939 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0939 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0939 1 1
Echinococcus granulosus FTZ F1 alpha 0.0939 1 1
Onchocerca volvulus 0.0939 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0939 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0939 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0939 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0939 1 1
Loa Loa (eye worm) hypothetical protein 0.0939 1 1
Brugia malayi hypothetical protein 0.0496 0.5227 0.5227
Brugia malayi conserved hypotetical protein 0.0443 0.4655 0.4655
Schistosoma mansoni ubiquitin-activating enzyme E1C 0.0214 0.219 0.219
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0496 0.5227 0.5227
Loa Loa (eye worm) hypothetical protein 0.0443 0.4655 0.4655
Loa Loa (eye worm) hypothetical protein 0.0496 0.5227 0.5227
Brugia malayi tailless protein 0.0443 0.4655 0.4655
Entamoeba histolytica ubiquitin-activating enzyme, putative 0.0214 0.219 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0939 1 1
Trypanosoma cruzi ubiquitin activating enzyme, putative 0.0066 0.0596 0.5
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0496 0.5227 0.5227
Schistosoma mansoni thyroid hormone receptor 0.0939 1 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0237 0.0237
Loa Loa (eye worm) hypothetical protein 0.0939 1 1
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0443 0.4655 0.4655
Trichomonas vaginalis ubiquitin-activating enzyme E1, putative 0.0155 0.1546 1
Schistosoma mansoni coup transcription factor 0.0939 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0939 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0939 1 1
Trypanosoma brucei NEDD8 activating enzyme subunit, putative 0.0066 0.0596 0.5
Loa Loa (eye worm) hypothetical protein 0.0443 0.4655 0.4655
Loa Loa (eye worm) hypothetical protein 0.0939 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0939 1 1
Echinococcus multilocularis nuclear receptor nhr 48 0.0443 0.4655 0.4655
Schistosoma mansoni retinoic acid receptor RXR 0.0939 1 1
Brugia malayi nuclear hormone receptor 0.0939 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0443 0.4655 0.4655
Brugia malayi Nuclear hormone receptor E75 0.0443 0.4655 0.4655
Loa Loa (eye worm) hypothetical protein 0.0443 0.4655 0.4655
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0939 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0939 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0939 1 1
Plasmodium falciparum NEDD8-activating enzyme E1 catalytic subunit, putative 0.0066 0.0596 0.5
Brugia malayi nuclear receptor NHR-88 0.0939 1 1
Loa Loa (eye worm) DR-78 0.0443 0.4655 0.4655
Echinococcus granulosus NEDD8 activating enzyme E1 catalytic subunit 0.0214 0.219 0.219
Brugia malayi Nuclear hormone receptor E75 0.0443 0.4655 0.4655
Echinococcus granulosus thyroid hormone receptor alpha 0.0443 0.4655 0.4655
Schistosoma mansoni zinc finger protein 0.0443 0.4655 0.4655
Brugia malayi hypothetical protein 0.0496 0.5227 0.5227
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0939 1 1
Loa Loa (eye worm) hypothetical protein 0.0496 0.5227 0.5227
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0939 1 1
Loa Loa (eye worm) hypothetical protein 0.0496 0.5227 0.5227
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0443 0.4655 0.4655
Brugia malayi nuclear receptor NHR-67 0.0443 0.4655 0.4655
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0939 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0939 1 1
Brugia malayi Ectopic membrane ruffles in embryo protein 1 0.0214 0.219 0.219
Loa Loa (eye worm) hypothetical protein 0.0496 0.5227 0.5227
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0496 0.5227 0.5227
Schistosoma mansoni nuclear receptor 0.0443 0.4655 0.4655
Plasmodium vivax ubiquitin-activating enzyme E1C, putative 0.0066 0.0596 0.5
Loa Loa (eye worm) nuclear receptor NHR-67 0.0443 0.4655 0.4655
Leishmania major ubiquitin activating enzyme, putative 0.0066 0.0596 0.5
Brugia malayi nuclear hormone receptor 0.0443 0.4655 0.4655
Loa Loa (eye worm) hypothetical protein 0.0443 0.4655 0.4655
Brugia malayi nuclear receptor RXR 0.0443 0.4655 0.4655
Brugia malayi nuclear receptor RXR 0.0496 0.5227 0.5227
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0443 0.4655 0.4655
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0038 0.0291 0.0291
Loa Loa (eye worm) steroid hormone receptor 0.0939 1 1
Schistosoma mansoni nuclear hormone receptor 0.0939 1 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0443 0.4655 0.4655
Brugia malayi Nuclear hormone receptor-like 1 0.0496 0.5227 0.5227
Schistosoma mansoni RAR-like nuclear receptor 0.0939 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0939 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0038 0.0291 0.0291
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0939 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0939 1 1
Echinococcus multilocularis NEDD8 activating enzyme E1 catalytic subunit 0.0214 0.219 0.219
Trypanosoma cruzi ubiquitin activating enzyme, putative 0.0066 0.0596 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0939 1 1
Loa Loa (eye worm) hypothetical protein 0.0443 0.4655 0.4655
Brugia malayi nuclear receptor NHR-88 0.0443 0.4655 0.4655
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0939 1 1
Brugia malayi nuclear hormone receptor family member nhr-6 0.0443 0.4655 0.4655
Onchocerca volvulus Bile acid receptor homolog 0.0939 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0939 1 1
Loa Loa (eye worm) hypothetical protein 0.0496 0.5227 0.5227
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0939 1 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0038 0.0291 0.0291
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0939 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0939 1 1
Loa Loa (eye worm) hypothetical protein 0.0939 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0939 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0939 1 1
Loa Loa (eye worm) hypothetical protein 0.0443 0.4655 0.4655
Loa Loa (eye worm) hypothetical protein 0.0443 0.4655 0.4655
Schistosoma mansoni nuclear hormone receptor 0.0443 0.4655 0.4655

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 12.5 ug ml-1 In vitro antibacterial activity against Serpulina (Treponema) hyodysenteriae was tested and is expressed as minimum inhibitory concentration : Value ranges from (12.5-25 ug/mL) 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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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