Detailed information for compound 24780

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 395.43 | Formula: C17H21N3O6S
  • H donors: 1 H acceptors: 4 LogP: -0.29 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)NC[C@@H]1OC(=O)N2[C@H]1Cc1c2ccc(c1)S(=O)(=O)N1CCOCC1
  • InChi: 1S/C17H21N3O6S/c1-11(21)18-10-16-15-9-12-8-13(2-3-14(12)20(15)17(22)26-16)27(23,24)19-4-6-25-7-5-19/h2-3,8,15-16H,4-7,9-10H2,1H3,(H,18,21)/t15-,16-/m0/s1
  • InChiKey: OLQWCJYVQQZVFF-HOTGVXAUSA-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
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.0052 0.4576 0.5
Brugia malayi hypothetical protein 0.0034 0.076 0.1071
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0052 0.4576 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0064 0.7097 0.7097
Brugia malayi 3-oxo-5-alpha-steroid 4-dehydrogenase 1 0.0052 0.4576 0.6448
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0064 0.7097 0.7097
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0064 0.7097 0.7097
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0052 0.4576 1
Echinococcus multilocularis 3 oxo 5 alpha steroid 4 dehydrogenase, C terminal 0.0052 0.4576 0.4576
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0064 0.7097 1
Entamoeba histolytica steroid 5-alpha reductase, putative 0.0052 0.4576 0.5
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0052 0.4576 1
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0052 0.4576 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0042 0.244 0.3439
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0052 0.4576 0.5
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0078 1 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.7097 1
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0052 0.4576 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0064 0.7097 0.7097
Loa Loa (eye worm) steroid hormone receptor 0.0064 0.7097 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0052 0.4576 1
Schistosoma mansoni voltage-gated potassium channel 0.0046 0.3153 0.4442
Brugia malayi hypothetical protein 0.0034 0.076 0.1071
Onchocerca volvulus Protein ultraspiracle homolog 0.0064 0.7097 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0064 0.7097 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0064 0.7097 0.7097
Onchocerca volvulus 0.0052 0.4576 0.6448
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0052 0.4576 1
Echinococcus multilocularis synaptic glycoprotein sc2 0.0052 0.4576 0.4576
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0064 0.7097 1
Plasmodium falciparum polyprenol reductase, putative 0.0052 0.4576 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0064 0.7097 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0034 0.076 0.076
Loa Loa (eye worm) hypothetical protein 0.0037 0.1416 0.1996
Brugia malayi Nuclear hormone receptor-like 1 0.0064 0.7097 1
Entamoeba histolytica hypothetical protein 0.0052 0.4576 0.5
Echinococcus granulosus 3 oxo 5 alpha steroid 4 dehydrogenase C terminal 0.0052 0.4576 0.4576
Loa Loa (eye worm) hypothetical protein 0.0052 0.4576 0.6448
Loa Loa (eye worm) hypothetical protein 0.0034 0.076 0.1071
Echinococcus granulosus synaptic glycoprotein sc2 0.0052 0.4576 0.4576
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0064 0.7097 0.7097
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0064 0.7097 0.7097
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0064 0.7097 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0034 0.076 0.076
Schistosoma mansoni steroid hormone receptor ad4bp 0.0064 0.7097 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0064 0.7097 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.076 0.1071
Loa Loa (eye worm) hypothetical protein 0.0064 0.7097 1
Brugia malayi ecdysteroid receptor 0.0064 0.7097 1
Giardia lamblia Synaptic glycoprotein SC2 0.0052 0.4576 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0064 0.7097 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.076 0.1071
Brugia malayi nuclear hormone receptor 0.0064 0.7097 1
Plasmodium vivax polyprenol reductase, putative 0.0052 0.4576 0.5
Brugia malayi nuclear receptor NHR-88 0.0064 0.7097 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.4576 0.6448
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0064 0.7097 0.7097
Plasmodium vivax 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0052 0.4576 0.5
Schistosoma mansoni coup transcription factor 0.0064 0.7097 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0064 0.7097 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.7097 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0052 0.4576 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0064 0.7097 1
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0052 0.4576 1
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0052 0.4576 0.5
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0034 0.076 0.1071
Echinococcus multilocularis thyroid hormone receptor alpha 0.0064 0.7097 0.7097
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0064 0.7097 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0064 0.7097 1
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0052 0.4576 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0064 0.7097 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0064 0.7097 1
Schistosoma mansoni voltage-gated potassium channel 0.0046 0.3153 0.4442
Brugia malayi Synaptic glycoprotein SC2 0.0052 0.4576 0.6448
Loa Loa (eye worm) hypothetical protein 0.0064 0.7097 1
Brugia malayi Nuclear hormone receptor-like 1 0.0034 0.076 0.1071
Echinococcus multilocularis FTZ F1 alpha 0.0064 0.7097 0.7097
Echinococcus multilocularis ecdysone induced protein 78C 0.0064 0.7097 0.7097
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0064 0.7097 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0064 0.7097 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.7097 1
Schistosoma mansoni thyroid hormone receptor 0.0064 0.7097 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.7097 1
Schistosoma mansoni retinoic acid receptor RXR 0.0064 0.7097 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0064 0.7097 1
Plasmodium falciparum 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0052 0.4576 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0064 0.7097 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0064 0.7097 1
Brugia malayi Nuclear hormone receptor-like 1 0.0034 0.076 0.1071
Brugia malayi Steroid receptor seven-up type 2 0.0064 0.7097 1
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.4576 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0064 0.7097 1
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0052 0.4576 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0064 0.7097 0.7097
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0042 0.244 0.244
Echinococcus multilocularis sodium channel protein 0.0078 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0064 0.7097 0.7097
Loa Loa (eye worm) hypothetical protein 0.0064 0.7097 1
Brugia malayi steroid hormone receptor 0.0064 0.7097 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.076 0.1071
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0052 0.4576 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0064 0.7097 1
Onchocerca volvulus 0.0064 0.7097 1
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0052 0.4576 0.6448
Echinococcus granulosus ecdysone induced protein 78C 0.0064 0.7097 0.7097
Schistosoma mansoni RAR-like nuclear receptor 0.0064 0.7097 1
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.4576 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0064 0.7097 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0064 0.7097 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0064 0.7097 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0042 0.244 0.244
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0042 0.244 0.3439
Entamoeba histolytica 3-oxo-5-alpha-steroid 4-dehydrogenase domain-containing protein 0.0052 0.4576 0.5
Schistosoma mansoni thyroid hormone receptor 0.0064 0.7097 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0064 0.7097 1
Brugia malayi nuclear receptor RXR 0.0034 0.076 0.1071
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0064 0.7097 0.7097
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0078 1 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.7097 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.076 0.1071
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0064 0.7097 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0064 0.7097 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0034 0.076 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0064 0.7097 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0064 0.7097 0.7097
Schistosoma mansoni nuclear hormone receptor 0.0064 0.7097 1
Echinococcus granulosus FTZ F1 alpha 0.0064 0.7097 0.7097
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0034 0.076 0.1071
Loa Loa (eye worm) hypothetical protein 0.0052 0.4576 0.6448
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0064 0.7097 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0064 0.7097 0.7097
Entamoeba histolytica trans-2,3-enoyl-CoA reductase, putative 0.0052 0.4576 0.5
Mycobacterium ulcerans hypothetical protein 0.0052 0.4576 0.5
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0052 0.4576 0.6448
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0064 0.7097 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) > 32 ug ml-1 Antibacterial activity against Bacteroides fragilis UC12199 ChEMBL. 9871741
MIC (functional) > 64 ug ml-1 Antibacterial activity against Staphylococcus aureus UC9213 ChEMBL. 9871741
MIC (functional) > 64 ug ml-1 Antibacterial activity against Staphylococcus aureus UC12673 ChEMBL. 9871741
MIC (functional) > 64 ug ml-1 Antibacterial activity against Staphylococcus epidermidis UC30031UC ChEMBL. 9871741
MIC (functional) > 64 ug ml-1 Antibacterial activity against Enterococcus faecalis UC9217 ChEMBL. 9871741
MIC (functional) > 64 ug ml-1 Antibacterial activity against Streptococcus pneumoniae UC9912 ChEMBL. 9871741

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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