Detailed information for compound 80235

Basic information

Technical information
  • TDR Targets ID: 80235
  • Name: N-[2-(2-iodo-5-methoxy-1-methyl-6-nitroindol- 3-yl)ethyl]acetamide
  • MW: 417.199 | Formula: C14H16IN3O4
  • H donors: 1 H acceptors: 3 LogP: 2.06 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2c(cc1[N+](=O)[O-])n(c(c2CCNC(=O)C)I)C
  • InChi: 1S/C14H16IN3O4/c1-8(19)16-5-4-9-10-6-13(22-3)12(18(20)21)7-11(10)17(2)14(9)15/h6-7H,4-5H2,1-3H3,(H,16,19)
  • InChiKey: LJHSESASYKZFCE-UHFFFAOYSA-N  

Network

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Synonyms

  • N-[2-(2-iodo-5-methoxy-1-methyl-6-nitro-indol-3-yl)ethyl]acetamide
  • N-[2-(2-iodo-5-methoxy-1-methyl-6-nitro-3-indolyl)ethyl]acetamide
  • N-[2-(2-iodo-5-methoxy-1-methyl-6-nitro-indol-3-yl)ethyl]ethanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens melatonin receptor 1B Starlite/ChEMBL References
Homo sapiens NAD(P)H dehydrogenase, quinone 2 Starlite/ChEMBL References
Homo sapiens melatonin receptor 1A Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Giardia lamblia NADPH oxidoreductase, putative Get druggable targets OG5_130380 All targets in OG5_130380
Giardia lamblia NADPH oxidoreductase, putative Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis NAD(P)H dehydrogenase, putative Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis NAD(P)H dehydrogenase, putative Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis NAD(P)H dehydrogenase, putative Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Giardia lamblia NADPH oxidoreductase, putative Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein melatonin receptor 1B 362 aa 329 aa 18.8 %
Trichomonas vaginalis NAD(P)H dehydrogenase, putative NAD(P)H dehydrogenase, quinone 2 231 aa 213 aa 26.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0036 0.1304 0.5
Onchocerca volvulus 0.0027 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0096 1 1
Onchocerca volvulus 0.0027 0 0.5
Toxoplasma gondii transporter, major facilitator family protein 0.0027 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0096 1 1
Onchocerca volvulus Putative organic anion transporter 0.0027 0 0.5
Onchocerca volvulus 0.0027 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0072 0.6503 0.5979
Onchocerca volvulus 0.0027 0 0.5
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0036 0.1304 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 1 1
Echinococcus multilocularis ubiquitin specific protease 41 0.0036 0.1304 1
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0036 0.1304 1
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0096 1 1
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0036 0.1304 1
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0036 0.1304 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 1 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.1304 1
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0096 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 1 1
Echinococcus granulosus ubiquitin specific protease 41 0.0036 0.1304 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 1 1
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0036 0.1304 1
Onchocerca volvulus Putative organic anion transporter 0.0027 0 0.5
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.1304 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0096 1 1
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0036 0.1304 0.5
Giardia lamblia NADPH oxidoreductase, putative 0.0096 1 1
Onchocerca volvulus 0.0027 0 0.5
Onchocerca volvulus Putative organic anion transporter 0.0027 0 0.5
Giardia lamblia NADPH oxidoreductase, putative 0.0096 1 1
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0096 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 1 1
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0036 0.1304 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.1304 1
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0036 0.1304 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 1 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.1304 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.77 nM Inhibition of 2-[125I]-iodomelatonin binding to human Melatonin receptor type 1B expressed in HEK293 cells ChEMBL. 11960497
Ki (binding) = 0.77 nM Inhibition of 2-[125I]-iodomelatonin binding to human Melatonin receptor type 1B expressed in HEK293 cells ChEMBL. 11960497
Ki (binding) = 1.1 nM Inhibition of 2-[125I]-iodomelatonin binding to human Melatonin receptor type 1A expressed in HEK293 cells ChEMBL. 11960497
Ki (binding) = 1.1 nM Inhibition of 2-[125I]-iodomelatonin binding to human Melatonin receptor type 1A expressed in HEK293 cells ChEMBL. 11960497
Ki (binding) = 6.1 nM Inhibition of 2-[125I]-iodomelatonin binding to Melatonin receptor 3 (MT3) of Syrian hamster brain membrane ChEMBL. 11960497
Ki (binding) = 6.1 nM Inhibition of 2-[125I]-iodomelatonin binding to Melatonin receptor 3 (MT3) of Syrian hamster brain membrane ChEMBL. 11960497
Selectivity (binding) = 0.12 Selectivity ratio of binding affinity at MT2 receptor relative to MT3 receptor ChEMBL. 11960497
Selectivity (binding) = 0.1803 Selectivity ratio of binding affinity at MT1 receptor relative to MT3 receptor ChEMBL. 11960497

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.