Detailed information for compound 270515

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 472.604 | Formula: C23H32N6O3S
  • H donors: 1 H acceptors: 4 LogP: 1.3 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(CN1CCN(CC1)CCCn1cnc2c1c(=O)n(C)c(=O)n2C)CSc1ccccc1
  • InChi: 1S/C23H32N6O3S/c1-25-21-20(22(31)26(2)23(25)32)29(17-24-21)10-6-9-27-11-13-28(14-12-27)15-18(30)16-33-19-7-4-3-5-8-19/h3-5,7-8,17-18,30H,6,9-16H2,1-2H3
  • InChiKey: CHMRIJXVNHFCKQ-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 photoreceptor-specific nuclear receptor 0.0086 0.0245 0.0251
Onchocerca volvulus Bile acid receptor homolog 0.0086 0.0245 0.0245
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0086 0.0245 0.0251
Loa Loa (eye worm) hypothetical protein 0.0046 0.0026 0.0027
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0041 0.0001 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0086 0.0245 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0086 0.0245 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0086 0.0245 1
Loa Loa (eye worm) hypothetical protein 0.1813 0.9536 0.9775
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0086 0.0245 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.007 0.0158 0.0162
Schistosoma mansoni tar DNA-binding protein 0.007 0.0158 0.6439
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0086 0.0245 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0001 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0086 0.0245 0.0251
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0086 0.0245 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0086 0.0245 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0086 0.0245 0.0251
Brugia malayi nuclear hormone receptor 0.0086 0.0245 0.0251
Echinococcus multilocularis tar DNA binding protein 0.007 0.0158 0.6439
Brugia malayi TAR-binding protein 0.007 0.0158 0.0162
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0086 0.0245 0.0251
Trichomonas vaginalis inositol monophosphatase, putative 0.0041 0.0001 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0086 0.0245 0.0251
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0086 0.0245 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0086 0.0245 0.0251
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0086 0.0245 0.0251
Echinococcus multilocularis FTZ F1 alpha 0.0086 0.0245 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.0245 0.0251
Echinococcus granulosus ecdysone induced protein 78C 0.0086 0.0245 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0086 0.0245 1
Schistosoma mansoni inositol monophosphatase 0.0041 0.0001 0.0031
Loa Loa (eye worm) TAR-binding protein 0.007 0.0158 0.0162
Loa Loa (eye worm) hypothetical protein 0.0086 0.0245 0.0251
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0086 0.0245 1
Schistosoma mansoni retinoic acid receptor RXR 0.0086 0.0245 1
Brugia malayi Nuclear hormone receptor-like 1 0.0046 0.0026 0.0027
Brugia malayi RNA binding protein 0.007 0.0158 0.0162
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0086 0.0245 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0086 0.0245 0.0251
Loa Loa (eye worm) hypothetical protein 0.0046 0.0026 0.0027
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0041 0.0001 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0086 0.0245 0.0245
Loa Loa (eye worm) hypothetical protein 0.0046 0.0026 0.0027
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0046 0.0026 0.1071
Schistosoma mansoni thyroid hormone receptor 0.0086 0.0245 1
Brugia malayi nuclear receptor NHR-88 0.0086 0.0245 0.0251
Brugia malayi nuclear hormone receptor 0.1854 0.9755 1
Echinococcus granulosus FTZ F1 alpha 0.0086 0.0245 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0046 0.0026 0.1071
Echinococcus granulosus tar DNA binding protein 0.007 0.0158 0.6439
Schistosoma mansoni RAR-like nuclear receptor 0.0086 0.0245 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0086 0.0245 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0086 0.0245 0.0251
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0086 0.0245 0.0251
Brugia malayi steroid hormone receptor 0.0086 0.0245 0.0251
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0086 0.0245 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.0245 0.0251
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0086 0.0245 0.0251
Loa Loa (eye worm) RNA binding protein 0.007 0.0158 0.0162
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0086 0.0245 1
Schistosoma mansoni coup transcription factor 0.0086 0.0245 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0001 0.5
Loa Loa (eye worm) hypothetical protein 0.0086 0.0245 0.0251
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0086 0.0245 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.1854 0.9755 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0041 0.0001 0.5
Schistosoma mansoni tar DNA-binding protein 0.007 0.0158 0.6439
Schistosoma mansoni inositol monophosphatase 0.0041 0.0001 0.0031
Schistosoma mansoni thyroid hormone receptor 0.0086 0.0245 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0086 0.0245 0.0251
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0086 0.0245 0.0251
Loa Loa (eye worm) hypothetical protein 0.0086 0.0245 0.0251
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0086 0.0245 0.0251
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0001 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0086 0.0245 0.0251
Brugia malayi RNA recognition motif domain containing protein 0.007 0.0158 0.0162
Loa Loa (eye worm) inositol-1 0.0041 0.0001 0.0001
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0046 0.0026 0.1071
Echinococcus granulosus inositol monophosphatase 1 0.0041 0.0001 0.0031
Onchocerca volvulus 0.0086 0.0245 0.0245
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0041 0.0001 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0086 0.0245 0.0251
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0046 0.0026 0.1071
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0041 0.0001 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0086 0.0245 0.0251
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0041 0.0001 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0086 0.0245 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0086 0.0245 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0046 0.0026 0.0027
Schistosoma mansoni tar DNA-binding protein 0.007 0.0158 0.6439
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0086 0.0245 0.0251
Schistosoma mansoni nuclear hormone receptor 0.0086 0.0245 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0086 0.0245 0.0251
Brugia malayi Inositol-1 0.0041 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0086 0.0245 0.0251
Loa Loa (eye worm) hypothetical protein 0.0046 0.0026 0.0027
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0086 0.0245 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0086 0.0245 0.0251
Echinococcus multilocularis inositol monophosphatase 1 0.0041 0.0001 0.0031
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0001 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0086 0.0245 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.0245 0.0251
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0086 0.0245 0.0251
Loa Loa (eye worm) hypothetical protein 0.0046 0.0026 0.0027
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0086 0.0245 1
Schistosoma mansoni tar DNA-binding protein 0.007 0.0158 0.6439
Schistosoma mansoni tar DNA-binding protein 0.007 0.0158 0.6439
Brugia malayi nuclear receptor RXR 0.0046 0.0026 0.0027
Brugia malayi hypothetical protein 0.0046 0.0026 0.0027
Brugia malayi Steroid receptor seven-up type 2 0.0086 0.0245 0.0251
Schistosoma mansoni steroid hormone receptor ad4bp 0.0086 0.0245 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.0245 0.0251
Brugia malayi Nuclear hormone receptor-like 1 0.0046 0.0026 0.0027
Brugia malayi hypothetical protein 0.0046 0.0026 0.0027
Brugia malayi ecdysteroid receptor 0.0086 0.0245 0.0251
Echinococcus multilocularis ecdysone induced protein 78C 0.0086 0.0245 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0086 0.0245 0.0251

Activities

Activity type Activity value Assay description Source Reference
Decrease (functional) = 0 % Percent decrease in antiallergic activity by antigen/antibody reaction assay in rat by oral administration at a dose of 10 mg/kg ChEMBL. 2859374
Decrease (functional) = 0 % Percentage decrease in antiallergic activity against cutaneous reaction to histamine in rat, by oral administration at a dose of 10 mg/kg ChEMBL. 2859374
Decrease (functional) = 0 % Percent decrease in bronchodilator activity against acetylcholine-induced bronchospasm reaction in guinea pig by intraveneous administration at dose 250 ug/kg ChEMBL. 2859374
Decrease (functional) = 0 % Percentage decrease in bronchodilator activity against serotonin-induced bronchospasm reaction in guinea pig by intraveneous administration at dose 250 ug/kg ChEMBL. 2859374
Decrease (functional) = 88 % Percent decrease in bronchodilator activity against histamine-induced bronchospasm reaction in guinea pig by intraveneous administration at dose 250 ug/kg ChEMBL. 2859374

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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