Detailed information for compound 232688

Basic information

Technical information
  • TDR Targets ID: 232688
  • Name: N-[2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl )ethyl]acetamide
  • MW: 263.332 | Formula: C15H21NO3
  • H donors: 1 H acceptors: 1 LogP: 2.16 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2C(CCNC(=O)C)CCc2cc1OC
  • InChi: 1S/C15H21NO3/c1-10(17)16-7-6-11-4-5-12-8-14(18-2)15(19-3)9-13(11)12/h8-9,11H,4-7H2,1-3H3,(H,16,17)
  • InChiKey: YOZGIWAHPPTVHL-UHFFFAOYSA-N  

Network

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Synonyms

  • N-[2-(5,6-dimethoxyindan-1-yl)ethyl]acetamide
  • N-[2-(5,6-dimethoxy-1-indanyl)ethyl]acetamide
  • N-[2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)ethyl]ethanamide

Targets

Known targets for this compound

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

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

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0582 0.3975 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.1318 1 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0162 0.0539 0.0539
Trypanosoma brucei cAMP-specific phosphodiesterase 0.1318 1 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1318 1 1
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0898 0.6563 0.6563
Trichomonas vaginalis calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0162 0.0539 0.0539
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1318 1 1
Toxoplasma gondii hypothetical protein 0.042 0.2649 0.2594
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.1318 1 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.1318 1 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1318 1 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1318 1 1
Mycobacterium ulcerans putative regulatory protein 0.042 0.2649 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0162 0.0539 0.0539
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.042 0.2649 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1318 1 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0582 0.3975 0.3975
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0898 0.6563 0.6368
Plasmodium vivax hypothetical protein, conserved 0.042 0.2649 1
Trichomonas vaginalis conserved hypothetical protein 0.0162 0.0539 0.0539
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0582 0.3975 0.3632
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0162 0.0539 0.0539
Trypanosoma brucei cAMP-specific phosphodiesterase 0.1318 1 1
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0162 0.0539 1
Trichomonas vaginalis conserved hypothetical protein 0.1156 0.8674 0.8674
Trichomonas vaginalis conserved hypothetical protein 0.1318 1 1
Mycobacterium ulcerans putative regulatory protein 0.042 0.2649 0.5
Toxoplasma gondii GAF domain-containing protein 0.042 0.2649 0.2594
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0162 0.0539 0.0539
Plasmodium falciparum GAF domain-related protein, putative 0.042 0.2649 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.1318 1 1
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0162 0.0539 0.0539
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.042 0.2649 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0162 0.0539 0.0539
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0162 0.0539 0.0539
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0582 0.3975 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1318 1 1
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0162 0.0539 0.0539
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1318 1 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0898 0.6563 0.6563
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0162 0.0539 0.0539
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.1318 1 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.1318 1 1
Trichomonas vaginalis conserved hypothetical protein 0.1156 0.8674 0.8674
Loa Loa (eye worm) hypothetical protein 0.042 0.2649 0.6141
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0582 0.3975 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1318 1 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1318 1 1
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.1318 1 1
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.1318 1 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.1318 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1318 1 1
Giardia lamblia hypothetical protein 0.0162 0.0539 1
Toxoplasma gondii hypothetical protein 0.042 0.2649 0.2594
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1318 1 1
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0582 0.3975 0.3632
Toxoplasma gondii hypothetical protein 0.1156 0.8674 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.1318 1 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.1318 1 1
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.1318 1 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1318 1 1
Mycobacterium leprae conserved hypothetical protein 0.042 0.2649 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0582 0.3975 0.3975
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.1318 1 1
Giardia lamblia Hypothetical protein 0.0162 0.0539 1
Trichomonas vaginalis conserved hypothetical protein 0.042 0.2649 0.2649
Mycobacterium tuberculosis Two component sensor histidine kinase DosT 0.042 0.2649 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1318 1 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.1318 1 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1318 1 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.1318 1 1
Trichomonas vaginalis conserved hypothetical protein 0.1156 0.8674 0.8674
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0582 0.3975 0.3632
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1318 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1318 1 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.1318 1 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0162 0.0539 0.0539
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0582 0.3975 0.3975
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1318 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 4.09 nM Ability to inhibit 2-[125I]-iodomelatonin specific binding to human melatonin receptor type 1A (MT1) expressed in CHO cells. ChEMBL. 12213062
Ki (binding) = 4.09 nM Ability to inhibit 2-[125I]-iodomelatonin specific binding to human melatonin receptor type 1A (MT1) expressed in CHO cells. ChEMBL. 12213062
Ki (binding) = 782 nM Ability to inhibit 2-[125I]-iodomelatonin specific binding to melatonin receptor 3 (MT3) of Syrian hamster brain. ChEMBL. 12213062
Ki (binding) = 782 nM Ability to inhibit 2-[125I]-iodomelatonin specific binding to melatonin receptor 3 (MT3) of Syrian hamster brain. ChEMBL. 12213062

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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