Detailed information for compound 1562428

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 519.612 | Formula: C28H29N3O5S
  • H donors: 1 H acceptors: 5 LogP: 2.32 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN1CCN(CC1)C(=O)CCc1ccc(cc1)S(=O)(=O)n1c2ccccc2cc1C1(O)C=CC(=O)C=C1
  • InChi: 1S/C28H29N3O5S/c1-29-16-18-30(19-17-29)27(33)11-8-21-6-9-24(10-7-21)37(35,36)31-25-5-3-2-4-22(25)20-26(31)28(34)14-12-23(32)13-15-28/h2-7,9-10,12-15,20,34H,8,11,16-19H2,1H3
  • InChiKey: PFFANAFISOEADU-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
Brugia malayi Nuclear hormone receptor family member nhr-49 0.000602698 1 1
Onchocerca volvulus 0.000602698 1 1
Loa Loa (eye worm) hypothetical protein 0.00034569 0.00000081941 0.00000081941
Brugia malayi Nuclear hormone receptor family member nhr-41 0.000602698 1 1
Schistosoma mansoni transient receptor potential channel 0.00034569 0.00000081941 0.00000081941
Brugia malayi Nuclear hormone receptor family member nhr-14 0.000602698 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.000602698 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.000602698 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.000602698 1 1
Echinococcus granulosus transient receptor potential cation channel 0.00034569 0.00000081941 0.00000081941
Loa Loa (eye worm) hypothetical protein 0.000602698 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.000602698 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.000602698 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.000602698 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.000602698 1 1
Echinococcus granulosus FTZ F1 alpha 0.000602698 1 1
Echinococcus multilocularis transient receptor potential cation channel 0.00034569 0.00000081941 0.00000081941
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.000602698 1 1
Loa Loa (eye worm) hypothetical protein 0.000602698 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.000602698 1 1
Schistosoma mansoni nuclear hormone receptor 0.000602698 1 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.00034569 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.000602698 1 1
Brugia malayi nuclear receptor NHR-88 0.000602698 1 1
Loa Loa (eye worm) hypothetical protein 0.000602698 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.000602698 1 1
Schistosoma mansoni coup transcription factor 0.000602698 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.000602698 1 1
Loa Loa (eye worm) hypothetical protein 0.000602698 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.000602698 1 1
Echinococcus granulosus transient receptor potential cation channel 0.00034569 0.00000081941 0.00000081941
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.000602698 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.000602698 1 1
Brugia malayi steroid hormone receptor 0.000602698 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.000602698 1 1
Leishmania major hypothetical protein, conserved 0.00034569 0 0.5
Schistosoma mansoni transient receptor potential channel 0.00034569 0.00000081941 0.00000081941
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.00034569 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.000602698 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.000602698 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.000602698 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.000602698 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.000602698 1 1
Loa Loa (eye worm) steroid hormone receptor 0.000602698 1 1
Echinococcus multilocularis transient receptor potential cation channel 0.00034569 0.00000081941 0.00000081941
Loa Loa (eye worm) hypothetical protein 0.000602698 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.000602698 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.000602698 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.000602698 1 1
Brugia malayi olfactory channel protein osm-9 0.00034569 0.00000081941 0.00000081941
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.000602698 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.00034569 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.000602698 1 1
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.00034569 0 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.000602698 1 1
Toxoplasma gondii hypothetical protein 0.00034569 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.000602698 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.000602698 1 1
Toxoplasma gondii transporter, cation channel family protein 0.00034569 0 0.5
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.00034569 0 0.5
Brugia malayi Steroid receptor seven-up type 2 0.000602698 1 1
Loa Loa (eye worm) hypothetical protein 0.00034569 0.00000081941 0.00000081941
Echinococcus granulosus nuclear receptor 2DBD gamma 0.000602698 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.000602698 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.000602698 1 1
Brugia malayi nuclear hormone receptor 0.000602698 1 1
Loa Loa (eye worm) hypothetical protein 0.000602698 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.000602698 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.000602698 1 1
Leishmania major hypothetical protein, unknown function 0.00034569 0 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.000602698 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.000602698 1 1
Toxoplasma gondii transporter, cation channel family protein 0.00034569 0 0.5
Echinococcus granulosus transient receptor potential cation channel 0.00034569 0.00000081941 0.00000081941
Brugia malayi Nuclear hormone receptor-like 1 0.000602698 1 1
Loa Loa (eye worm) hypothetical protein 0.000602698 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.000602698 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.00034569 0 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.000602698 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.000602698 1 1
Brugia malayi ecdysteroid receptor 0.000602698 1 1
Onchocerca volvulus Bile acid receptor homolog 0.000602698 1 1
Echinococcus multilocularis FTZ F1 alpha 0.000602698 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.000602698 1 1
Toxoplasma gondii transporter, cation channel family protein 0.00034569 0 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.000602698 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.000602698 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.000602698 1 1
Leishmania major calcium channel protein, putative,ion transporter, putative 0.00034569 0 0.5
Toxoplasma gondii hypothetical protein 0.00034569 0 0.5
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.00034569 0 0.5
Loa Loa (eye worm) hypothetical protein 0.00034569 0.00000081941 0.00000081941
Brugia malayi Nuclear hormone receptor family member nhr-25 0.000602698 1 1
Echinococcus multilocularis transient receptor potential cation channel 0.00034569 0.00000081941 0.00000081941
Schistosoma mansoni steroid hormone receptor ad4bp 0.000602698 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.000602698 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.000602698 1 1
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.00034569 0 0.5
Loa Loa (eye worm) hypothetical protein 0.000602698 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.018 uM Antitrypanosomal activity against blood stream form of Trypanosoma brucei after 69 hrs by resazurin-based fluorescence assay ChEMBL. 22264753
EC50 (ADMET) = 0.052 uM Cytotoxicity against human MRC5 cells after 3 days by resazurin-based fluorescence assay ChEMBL. 22264753

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma brucei gambiense 22264753
Homo sapiens ChEMBL23 22264753
Trypanosoma brucei ChEMBL23 22264753

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.

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