Detailed information for compound 1576182

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 425.502 | Formula: C18H27N5O5S
  • H donors: 3 H acceptors: 4 LogP: 0.37 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)N=C(N)N)CN1CCC(CC1)C(=O)OC(C)C
  • InChi: 1S/C18H27N5O5S/c1-12(2)28-17(25)13-7-9-23(10-8-13)11-16(24)21-14-3-5-15(6-4-14)29(26,27)22-18(19)20/h3-6,12-13H,7-11H2,1-2H3,(H,21,24)(H4,19,20,22)
  • InChiKey: DOPJDYCJBAMFEA-UHFFFAOYSA-N  

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
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.414 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.414 0.414
Loa Loa (eye worm) hypothetical protein 0.0105 0.8486 0.8486
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0016 0 0.5
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0121 1 1
Schistosoma mansoni chromatin regulatory protein sir2 0.0121 1 1
Trypanosoma brucei Silent information regulator 2 related protein 3 0.0016 0 0.5
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0016 0 0.5
Plasmodium falciparum transcriptional regulatory protein sir2a 0.0016 0 0.5
Plasmodium vivax NAD-dependent deacetylase, putative 0.0016 0 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.414 1
Entamoeba histolytica NAD-dependent deacetylase 1, putative 0.0016 0 0.5
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0016 0 0.5
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0121 1 1
Echinococcus multilocularis NAD dependent deacetylase sirtuin 1 0.0121 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.414 0.414
Plasmodium vivax hypothetical protein, conserved 0.0016 0 0.5
Echinococcus granulosus NAD dependent deacetylase sirtuin 1 0.0121 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.414 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.414 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.414 1
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0016 0 0.5
Plasmodium falciparum transcriptional regulatory protein sir2b 0.0016 0 0.5
Trypanosoma brucei Silent information regulator 2 related protein 1 0.0016 0 0.5
Giardia lamblia NAD-dependent histone deacetylase Sir2 0.0121 1 1
Entamoeba histolytica hypothetical protein, conserved 0.0016 0 0.5
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0121 1 1
Trypanosoma cruzi Silent information regulator 2 related protein 3 0.0016 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0121 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.414 0.414
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0121 1 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.414 1
Trypanosoma brucei SIR2-like protein 4, putative 0.0016 0 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.414 0.414
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0016 0 0.5
Trypanosoma cruzi Silent information regulator 2 related protein 3 0.0016 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.35 umol/ml Inhibition of acrosin activity in human spermatozoa using N-alpha-benzoyl-DL-arginine para-nitroanilide-HCI as a substrate after 3 hrs by spectrophotometric analysis ChEMBL. 21983437

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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