Detailed information for compound 59784

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 305.155 | Formula: C11H16INO
  • H donors: 2 H acceptors: 1 LogP: 3.79 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNc1cc(CC(C)C)cc(c1O)I
  • InChi: 1S/C11H16INO/c1-7(2)4-8-5-9(12)11(14)10(6-8)13-3/h5-7,13-14H,4H2,1-3H3
  • InChiKey: AAGBARAFPKWHRC-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
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0759 0.0053 0.5
Entamoeba histolytica dipeptidyl-peptidase, putative 0.072 0 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.072 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.072 0 0.5
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.3376 0.3566 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.072 0 0.5
Loa Loa (eye worm) hypothetical protein 0.2289 0.2107 0.2107
Entamoeba histolytica prolyl oligopeptidase family protein 0.072 0 0.5
Trypanosoma brucei prolyl oligopeptidase, putative 0.0759 0.0053 0.0148
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0759 0.0053 0.0148
Entamoeba histolytica dipeptidyl-peptidase, putative 0.072 0 0.5
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.8166 1 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.3376 0.3566 1
Loa Loa (eye worm) prolyl oligopeptidase 0.8166 1 1
Echinococcus multilocularis prolyl endopeptidase 0.084 0.0161 0.0161
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.3376 0.3566 0.3566
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.084 0.0161 0.0308
Trypanosoma cruzi prolyl endopeptidase 0.084 0.0161 0.0451
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.084 0.0161 0.0161
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.8166 1 1
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0759 0.0053 0.0148
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.3009 0.3074 1
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.8166 1 1
Plasmodium vivax hypothetical protein, conserved 0.072 0 0.5
Brugia malayi prolyl oligopeptidase family protein 0.084 0.0161 0.0161
Echinococcus granulosus Dipeptidyl peptidase 9 0.3376 0.3566 0.3566
Trypanosoma cruzi oligopeptidase b 0.0759 0.0053 0.0148
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.084 0.0161 0.0161
Entamoeba histolytica prolyl oligopeptidase family protein 0.072 0 0.5
Loa Loa (eye worm) hypothetical protein 0.084 0.0161 0.0161
Entamoeba histolytica hypothetical protein, conserved 0.072 0 0.5
Brugia malayi hypothetical protein 0.2289 0.2107 0.2107
Toxoplasma gondii prolyl endopeptidase 0.084 0.0161 0.0523
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.3376 0.3566 1
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0759 0.0053 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.3376 0.3566 1
Loa Loa (eye worm) hypothetical protein 0.1086 0.0492 0.0492
Giardia lamblia Alanyl dipeptidyl peptidase 0.072 0 0.5
Echinococcus granulosus prolyl endopeptidase 0.084 0.0161 0.0161
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0759 0.0053 0.5
Trypanosoma brucei oligopeptidase b 0.0759 0.0053 0.0148
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.3376 0.3566 1
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.8166 1 1
Trypanosoma cruzi oligopeptidase b 0.0759 0.0053 0.0148
Mycobacterium tuberculosis Probable peptidase 0.0759 0.0053 0.5
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.072 0 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.072 0 0.5
Brugia malayi prolyl oligopeptidase family protein 0.3376 0.3566 0.3566
Trypanosoma brucei prolyl endopeptidase 0.084 0.0161 0.0451
Plasmodium falciparum peptidase, putative 0.072 0 0.5
Echinococcus multilocularis Dipeptidyl peptidase 9 0.3376 0.3566 0.3566
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0759 0.0053 0.0148

Activities

Activity type Activity value Assay description Source Reference
ED2 (ADMET) = 0.36 mg kg-1 Oral dose necessary to produce an excretion of 2 mequiv of Na+/kg in the rat urine in the 4-h period after peroral administration ChEMBL. 6502591

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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