Detailed information for compound 1046674

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 376.47 | Formula: C19H24N2O4S
  • H donors: 3 H acceptors: 4 LogP: 0.39 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)[C@H](NS(=O)(=O)c1c(C)cc(cc1C)C)CNCc1ccccc1
  • InChi: 1S/C19H24N2O4S/c1-13-9-14(2)18(15(3)10-13)26(24,25)21-17(19(22)23)12-20-11-16-7-5-4-6-8-16/h4-10,17,20-21H,11-12H2,1-3H3,(H,22,23)/t17-/m1/s1
  • InChiKey: QZLYHEIAZSSEGV-QGZVFWFLSA-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
Plasmodium falciparum transcriptional regulatory protein sir2b 0.0035 0.0064 0.5
Brugia malayi nuclear hormone receptor 0.0178 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0178 1 1
Mycobacterium tuberculosis Transcriptional regulatory protein 0.0035 0.0064 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0178 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0178 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0178 1 1
Plasmodium falciparum transcriptional regulatory protein sir2a 0.0035 0.0064 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0178 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0178 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0178 1 1
Brugia malayi NAD-dependent deacetylase SIRT1 0.0153 0.8208 0.8197
Brugia malayi conserved hypotetical protein 0.0084 0.3448 0.3406
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0138 0.7187 0.8746
Echinococcus multilocularis NAD dependent deacetylase sirtuin 1 0.0153 0.8208 0.8197
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0153 0.8208 1
Loa Loa (eye worm) hypothetical protein 0.0094 0.415 0.415
Schistosoma mansoni nuclear hormone receptor 0.0084 0.3448 0.3406
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0178 1 1
Loa Loa (eye worm) transcriptional regulator 0.0035 0.0064 0.0064
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0178 1 1
Brugia malayi nuclear receptor NHR-88 0.0178 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0094 0.415 0.4112
Loa Loa (eye worm) hypothetical protein 0.0178 1 1
Echinococcus granulosus nuclear receptor nhr 48 0.0084 0.3448 0.3406
Schistosoma mansoni coup transcription factor 0.0178 1 1
Leishmania major silent information regulator 2, putative 0.0138 0.7187 1
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0138 0.7187 1
Schistosoma mansoni chromatin regulatory protein sir2 0.0138 0.7187 0.7169
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0178 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0178 1 1
Loa Loa (eye worm) sirtuin 4 0.0035 0.0064 0.0064
Loa Loa (eye worm) transcriptional regulator 0.0138 0.7187 0.7187
Brugia malayi ecdysone receptor 0.0084 0.3448 0.3406
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0084 0.3448 0.3406
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0084 0.3448 0.3406
Echinococcus granulosus chromatin regulatory protein sir2 0.0138 0.7187 0.7169
Brugia malayi nuclear receptor NHR-88 0.0084 0.3448 0.3406
Mycobacterium ulcerans NAD-dependent deacetylase 0.0035 0.0064 0.5
Schistosoma mansoni nuclear receptor nhr-48 0.0084 0.3448 0.3406
Onchocerca volvulus Protein ultraspiracle homolog 0.0178 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0178 1 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.004 0.0365 0.0304
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0178 1 1
Loa Loa (eye worm) transcriptional regulator 0.0035 0.0064 0.0064
Loa Loa (eye worm) hypothetical protein 0.0084 0.3448 0.3448
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0178 1 1
Schistosoma mansoni thyroid hormone receptor 0.0178 1 1
Brugia malayi hypothetical protein 0.0084 0.3448 0.3406
Brugia malayi tailless protein 0.0084 0.3448 0.3406
Loa Loa (eye worm) nuclear receptor NHR-67 0.0084 0.3448 0.3448
Brugia malayi Nuclear hormone receptor-like 1 0.0178 1 1
Giardia lamblia NAD-dependent histone deacetylase Sir2 0.0153 0.8208 1
Loa Loa (eye worm) hypothetical protein 0.0098 0.4401 0.4401
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0178 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0043 0.062 0.0559
Schistosoma mansoni nuclear hormone receptor 0.0178 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0178 1 1
Plasmodium vivax NAD-dependent deacetylase, putative 0.0035 0.0064 0.5
Brugia malayi hypothetical protein 0.0094 0.415 0.4112
Loa Loa (eye worm) hypothetical protein 0.0094 0.415 0.415
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0178 1 1
Loa Loa (eye worm) hypothetical protein 0.0094 0.415 0.415
Loa Loa (eye worm) DR-78 0.0084 0.3448 0.3448
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0178 1 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.3448 0.3448
Loa Loa (eye worm) nuclear hormone receptor 0.0084 0.3448 0.3448
Schistosoma mansoni chromatin regulatory protein sir2 0.0138 0.7187 0.7169
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0178 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0178 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.004 0.0365 0.0304
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0153 0.8208 1
Echinococcus multilocularis FTZ F1 alpha 0.0178 1 1
Loa Loa (eye worm) hypothetical protein 0.0178 1 1
Echinococcus granulosus serotonin transporter 0.0098 0.4401 0.4365
Loa Loa (eye worm) hypothetical protein 0.0084 0.3448 0.3448
Loa Loa (eye worm) hypothetical protein 0.0178 1 1
Brugia malayi nuclear receptor RXR 0.0094 0.415 0.4112
Echinococcus multilocularis NAD dependent deacetylase sirtuin 3 0.0138 0.7187 0.7169
Loa Loa (eye worm) hypothetical protein 0.0098 0.4401 0.4401
Schistosoma mansoni sodium/chloride dependent transporter 0.0098 0.4401 0.4365
Brugia malayi Nuclear hormone receptor E75 0.0084 0.3448 0.3406
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0178 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0094 0.415 0.4112
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0178 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0037 0.0183 0.0147
Brugia malayi Steroid receptor seven-up type 2 0.0178 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0178 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0084 0.3448 0.3406
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0098 0.4401 0.4365
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0098 0.4401 0.4365
Mycobacterium ulcerans Sir2-like regulatory protein 0.0035 0.0064 0.5
Brugia malayi steroid hormone receptor 0.0178 1 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.3448 0.3448
Echinococcus granulosus NAD dependent deacetylase sirtuin 3 0.0138 0.7187 0.7169
Loa Loa (eye worm) hypothetical protein 0.0178 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0037 0.0183 0.0147
Schistosoma mansoni nuclear receptor 0.0084 0.3448 0.3406
Loa Loa (eye worm) hypothetical protein 0.0084 0.3448 0.3448
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0178 1 1
Trypanosoma brucei Silent information regulator 2 related protein 1 0.0138 0.7187 1
Schistosoma mansoni nuclear hormone receptor 0.0084 0.3448 0.3406
Loa Loa (eye worm) hypothetical protein 0.0178 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0178 1 1
Loa Loa (eye worm) hypothetical protein 0.0098 0.4401 0.4401
Loa Loa (eye worm) hypothetical protein 0.0117 0.5742 0.5742
Treponema pallidum sodium- and chloride- dependent transporter 0.0098 0.4401 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0178 1 1
Loa Loa (eye worm) hypothetical protein 0.0178 1 1
Brugia malayi nuclear receptor NHR-67 0.0084 0.3448 0.3406
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0084 0.3448 0.3406
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0178 1 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.0098 0.4401 0.4401
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0178 1 1
Schistosoma mansoni zinc finger protein 0.0084 0.3448 0.3406
Loa Loa (eye worm) hypothetical protein 0.0178 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0094 0.415 0.4112
Loa Loa (eye worm) hypothetical protein 0.0084 0.3448 0.3448
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0178 1 1
Schistosoma mansoni nuclear receptor 0.0084 0.3448 0.3406
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0178 1 1
Echinococcus multilocularis serotonin transporter 0.0098 0.4401 0.4365
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0138 0.7187 0.8746
Loa Loa (eye worm) serotonin transporter b 0.0098 0.4401 0.4401
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0178 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0178 1 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.3448 0.3448
Echinococcus granulosus Nuclear hormone receptor HR96 0.0084 0.3448 0.3406
Loa Loa (eye worm) hypothetical protein 0.0084 0.3448 0.3448
Loa Loa (eye worm) hypothetical protein 0.0094 0.415 0.415
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.004 0.0365 0.0365
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0178 1 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.3448 0.3448
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0178 1 1
Schistosoma mansoni chromatin regulatory protein sir2 0.0138 0.7187 0.7169
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0153 0.8208 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0178 1 1
Brugia malayi nuclear hormone receptor family member nhr-6 0.0084 0.3448 0.3406
Schistosoma mansoni voltage-gated potassium channel 0.0043 0.062 0.0559
Brugia malayi nuclear receptor RXR 0.0084 0.3448 0.3406
Loa Loa (eye worm) hypothetical protein 0.0084 0.3448 0.3448
Loa Loa (eye worm) norepinephrine transporter 0.0098 0.4401 0.4401
Brugia malayi orphan nuclear receptor NR2E1 0.0084 0.3448 0.3406
Brugia malayi Nuclear hormone receptor-like 1 0.0094 0.415 0.4112
Brugia malayi Nuclear hormone receptor-like 1 0.0094 0.415 0.4112
Giardia lamblia Hypothetical protein 0.0138 0.7187 0.8746
Echinococcus multilocularis ecdysone induced protein 78C 0.0178 1 1
Brugia malayi transcriptional regulator, Sir2 family protein 0.0138 0.7187 0.7169
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0084 0.3448 0.3406
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0178 1 1
Loa Loa (eye worm) hypothetical protein 0.0094 0.415 0.415
Brugia malayi Nuclear hormone receptor E75 0.0084 0.3448 0.3406
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0178 1 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0084 0.3448 0.3406
Brugia malayi nuclear hormone receptor family member odr-7 0.0084 0.3448 0.3406
Echinococcus granulosus NAD dependent deacetylase sirtuin 1 0.0153 0.8208 0.8197
Loa Loa (eye worm) hypothetical protein 0.0153 0.8208 0.8208
Brugia malayi hypothetical protein 0.0084 0.3448 0.3406
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0178 1 1
Schistosoma mansoni chromatin regulatory protein sir2 0.0153 0.8208 0.8197
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0138 0.7187 1
Onchocerca volvulus Bile acid receptor homolog 0.0178 1 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0084 0.3448 0.3448
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0138 0.7187 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0178 1 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0084 0.3448 0.3406
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0084 0.3448 0.3406
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0178 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0084 0.3448 0.3406
Loa Loa (eye worm) hypothetical protein 0.0084 0.3448 0.3448
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0138 0.7187 1
Echinococcus granulosus thyroid hormone receptor alpha 0.0084 0.3448 0.3406
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0064 0.5
Onchocerca volvulus 0.0098 0.4401 0.1453
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0178 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0178 1 1
Toxoplasma gondii histone deacetylase SIR2-like 0.0035 0.0064 0.5
Onchocerca volvulus 0.0178 1 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.3448 0.3448
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0094 0.415 0.415
Echinococcus multilocularis nuclear receptor nhr 48 0.0084 0.3448 0.3406
Loa Loa (eye worm) hypothetical protein 0.0178 1 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.004 0.0365 0.0304
Loa Loa (eye worm) steroid hormone receptor 0.0178 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0178 1 1
Echinococcus multilocularis chromatin regulatory protein sir2 0.0138 0.7187 0.7169
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0153 0.8208 1
Schistosoma mansoni RAR-like nuclear receptor 0.0178 1 1
Brugia malayi hypothetical protein 0.0094 0.415 0.4112
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0084 0.3448 0.3406
Echinococcus granulosus FTZ F1 alpha 0.0178 1 1
Brugia malayi nuclear hormone receptor 0.0084 0.3448 0.3406
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0094 0.415 0.4112
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0084 0.3448 0.3406
Toxoplasma gondii histone deacetylase SIR2 0.0035 0.0064 0.5
Schistosoma mansoni thyroid hormone receptor 0.0178 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0178 1 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.3448 0.3448
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0178 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 50 uM Inhibition of fibrinogen binding to alphavbeta3 integrin ChEMBL. 19574045

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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