Detailed information for compound 1561302

Basic information

Technical information
  • TDR Targets ID: 1561302
  • Name: N-[(4-ethoxyphenyl)methyl]-2-(5-pyrrolidin-1- ylsulfonylindol-1-yl)acetamide
  • MW: 441.543 | Formula: C23H27N3O4S
  • H donors: 1 H acceptors: 3 LogP: 2.91 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc(cc1)CNC(=O)Cn1ccc2c1ccc(c2)S(=O)(=O)N1CCCC1
  • InChi: 1S/C23H27N3O4S/c1-2-30-20-7-5-18(6-8-20)16-24-23(27)17-25-14-11-19-15-21(9-10-22(19)25)31(28,29)26-12-3-4-13-26/h5-11,14-15H,2-4,12-13,16-17H2,1H3,(H,24,27)
  • InChiKey: NIMVGYMWMXWFJY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(4-ethoxyphenyl)methyl]-2-(5-1-pyrrolidinylsulfonyl-1-indolyl)acetamide
  • N-(4-ethoxybenzyl)-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)acetamide
  • N-[(4-ethoxyphenyl)methyl]-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)ethanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
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
Trypanosoma cruzi UDP-galactose 4-epimerase, putative 0.0053 0.0045 0.0211
Echinococcus multilocularis histone deacetylase 6 0.0296 0.0635 0.8969
Echinococcus multilocularis disco interacting protein 2 0.0039 0.0012 0.0175
Trichomonas vaginalis histone deacetylase, putative 0.0326 0.0708 1
Loa Loa (eye worm) hypothetical protein 0.0158 0.0301 0.4254
Plasmodium vivax histone deacetylase 2, putative 0.0283 0.0604 0.8518
Brugia malayi Uncharacterized LmbE-like protein, COG2120 containing protein 0.0047 0.0031 0.0432
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0021 0.0293
Toxoplasma gondii histone deacetylase HDAC4 0.0137 0.0251 0.3521
Echinococcus granulosus N acetylglucosaminyl phosphatidylinositol 0.0047 0.0031 0.0432
Brugia malayi Bromodomain containing protein 0.0035 0.0003 0.0039
Giardia lamblia Glucosamine-6-phosphate isomerase, putative 0.0047 0.0031 0.0395
Loa Loa (eye worm) histone deacetylase 11 0.0137 0.0251 0.3547
Trichomonas vaginalis NAD dependent epimerase/dehydratase, putative 0.0053 0.0045 0.0211
Schistosoma mansoni histone deacetylase 1 2 3 0.0137 0.0251 0.3547
Echinococcus granulosus PHD finger protein rhinoceros 0.0035 0.0003 0.0039
Echinococcus granulosus histone deacetylase 6 0.0283 0.0604 0.8524
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0326 0.0708 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.0094 0.1325
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0021 0.0293
Trypanosoma cruzi histone deacetylase, putative 0.0137 0.0251 0.3255
Trichomonas vaginalis histone deacetylase, putative 0.0326 0.0708 1
Loa Loa (eye worm) phosphatidylinositol glycan anchor biosynthesis protein 0.0047 0.0031 0.0432
Trichomonas vaginalis histone deacetylase, putative 0.0326 0.0708 1
Loa Loa (eye worm) histone deacetylase 3 0.0326 0.0708 1
Schistosoma mansoni histone deacetylase hda2 0.0137 0.0251 0.3547
Schistosoma mansoni histone deacetylase 4 5 0.0283 0.0604 0.8524
Leishmania major histone deacetylase, putative 0.0326 0.0708 1
Schistosoma mansoni UDP-glucose 4-epimerase 0.0053 0.0045 0.0634
Loa Loa (eye worm) hypothetical protein 0.0326 0.0708 1
Plasmodium falciparum histone deacetylase 2 0.0283 0.0604 0.8518
Brugia malayi Histone deacetylase 1 0.0326 0.0708 1
Trypanosoma brucei histone deacetylase 1 0.0326 0.0708 1
Schistosoma mansoni histone deacetylase 0.0326 0.0708 1
Leishmania major histone deacetylase, putative 0.0283 0.0604 0.8457
Plasmodium vivax N-acetylglucosaminylphosphatidylinositol deacetylase, putative 0.0047 0.0031 0.0395
Trypanosoma cruzi histone deacetylase, putative 0.0283 0.0604 0.8457
Mycobacterium tuberculosis Mycothiol conjugate amidase Mca (mycothiol S-conjugate amidase) 0.4103 0.9887 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.0197 0.2786
Toxoplasma gondii histone deacetylase HDAC2 0.0326 0.0708 1
Brugia malayi histone deacetylase 1 (HD1) 0.0326 0.0708 1
Toxoplasma gondii UDP-glucose 4-epimerase 0.0053 0.0045 0.0598
Echinococcus multilocularis PHD finger protein rhinoceros 0.0035 0.0003 0.0039
Echinococcus granulosus peregrin 0.0035 0.0003 0.0039
Plasmodium vivax histone deacetylase 1, putative 0.0326 0.0708 1
Echinococcus multilocularis peregrin 0.0035 0.0003 0.0039
Schistosoma mansoni histone deacetylase 4 5 0.0283 0.0604 0.8524
Toxoplasma gondii N-acetylglucosaminylphosphatidylinositol deacetylase 0.0047 0.0031 0.0395
Toxoplasma gondii histone deacetylase HDAC5 0.0137 0.0251 0.3521
Schistosoma mansoni jumonji domain containing protein 0.0092 0.014 0.1973
Loa Loa (eye worm) hypothetical protein 0.006 0.0064 0.0902
Trypanosoma cruzi histone deacetylase, putative 0.0137 0.0251 0.3255
Plasmodium falciparum N-acetylglucosaminylphosphatidylinositol deacetylase, putative 0.0047 0.0031 0.0395
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0326 0.0708 1
Schistosoma mansoni disco-interacting protein 2 (dip2) 0.0039 0.0012 0.0175
Echinococcus multilocularis histone deacetylase 3 0.0326 0.0708 1
Loa Loa (eye worm) hypothetical protein 0.0137 0.0251 0.3547
Echinococcus granulosus histone deacetylase 3 0.0326 0.0708 1
Echinococcus granulosus histone deacetylase 1 0.0326 0.0708 1
Trypanosoma brucei histone deacetylase 3 0.0283 0.0604 0.8457
Brugia malayi histone deacetylase 11 0.0137 0.0251 0.3547
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0021 0.0293
Schistosoma mansoni hypothetical protein 0.0035 0.0003 0.0039
Echinococcus granulosus UDP glucose 4 epimerase 0.0053 0.0045 0.0634
Leishmania major udp-glc 4-epimerase, putative 0.0051 0.004 0.0145
Trypanosoma cruzi histone deacetylase 1, putative 0.0326 0.0708 1
Echinococcus granulosus histone deacetylase 6 0.0296 0.0635 0.8969
Entamoeba histolytica UDP-glucose 4-epimerase, putative 0.0053 0.0045 0.0211
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0021 0.0293
Onchocerca volvulus 0.0039 0.0012 0.0493
Brugia malayi Histone deacetylase family protein 0.0283 0.0604 0.8524
Toxoplasma gondii histone deacetylase HDAC1 0.0283 0.0604 0.8518
Brugia malayi PHD-finger family protein 0.0035 0.0003 0.0039
Echinococcus granulosus disco interacting protein 2 0.0039 0.0012 0.0175
Leishmania major histone deacetylase, putative 0.0326 0.0708 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.0197 0.2786
Loa Loa (eye worm) PHD-finger family protein 0.0035 0.0003 0.0039
Echinococcus multilocularis histone deacetylase 6 0.0283 0.0604 0.8524
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0021 0.0293
Loa Loa (eye worm) hypothetical protein 0.0035 0.0003 0.0039
Entamoeba histolytica histone deacetylase, putative 0.0326 0.0708 1
Schistosoma mansoni N-acetylglucosaminyl-phosphatidylinositol de-n-acetylase 0.0047 0.0031 0.0432
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0036 0.0512
Leishmania major histone deacetylase, putative 0.0283 0.0604 0.8457
Schistosoma mansoni histone deacetylase hda2 0.0296 0.0635 0.8969
Toxoplasma gondii hypothetical protein 0.0086 0.0126 0.1751
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0036 0.0512
Trypanosoma brucei histone deacetylase, putative 0.0283 0.0604 0.8457
Trypanosoma cruzi UDP-galactose 4-epimerase 0.0053 0.0045 0.0211
Echinococcus granulosus histone deacetylase 7 0.0283 0.0604 0.8524
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0326 0.0708 1
Trichomonas vaginalis histone deacetylase, putative 0.0326 0.0708 1
Echinococcus multilocularis N acetylglucosaminyl phosphatidylinositol 0.0047 0.0031 0.0432
Echinococcus granulosus histone deacetylase 8 0.0137 0.0251 0.3547
Brugia malayi UDP galactose 4'-epimerase 0.0053 0.0045 0.0634
Loa Loa (eye worm) histone deacetylase 7A 0.0283 0.0604 0.8524
Trichomonas vaginalis UDP-glucose 4-epimerase, putative 0.0053 0.0045 0.0211
Trichomonas vaginalis histone deacetylase, putative 0.0326 0.0708 1
Brugia malayi jmjC domain containing protein 0.0115 0.0197 0.2786
Trichomonas vaginalis NAD dependent epimerase/dehydratase, putative 0.0053 0.0045 0.0211
Loa Loa (eye worm) hypothetical protein 0.0145 0.027 0.3809
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0086 0.0126 0.1751
Trypanosoma cruzi histone deacetylase, putative 0.0283 0.0604 0.8457
Echinococcus multilocularis histone deacetylase 6 0.0283 0.0604 0.8524
Trypanosoma cruzi histone deacetylase, putative 0.0283 0.0604 0.8457
Toxoplasma gondii histone deacetylase HDAC3 0.0326 0.0708 1
Plasmodium falciparum histone deacetylase 1 0.0326 0.0708 1
Mycobacterium ulcerans mycothiol conjugate amidase Mca 0.415 1 1
Trypanosoma brucei histone deacetylase 2 0.0137 0.0251 0.3255
Trypanosoma brucei UDP-galactose 4-epimerase 0.0051 0.004 0.0145
Trichomonas vaginalis histone deacetylase, putative 0.0326 0.0708 1
Echinococcus multilocularis UDP glucose 4 epimerase 0.0053 0.0045 0.0634
Plasmodium falciparum histone deacetylase, putative 0.0283 0.0604 0.8518
Brugia malayi histone deacetylase 3 (HD3) 0.0326 0.0708 1
Echinococcus granulosus histone deacetylase 6 0.0283 0.0604 0.8524
Trypanosoma brucei histone deacetylase 4 0.0283 0.0604 0.8457
Echinococcus granulosus histone deacetylase 0.0283 0.0604 0.8524
Echinococcus multilocularis histone deacetylase 7 0.0283 0.0604 0.8524
Echinococcus multilocularis histone deacetylase 8 0.0137 0.0251 0.3547
Brugia malayi Histone deacetylase family protein 0.0283 0.0604 0.8524
Brugia malayi Disco-interacting protein 2 homolog 0.0039 0.0012 0.0175
Plasmodium vivax histone deacetylase, putative 0.0283 0.0604 0.8518
Plasmodium vivax histone deacetylase, putative 0.0137 0.0251 0.3521
Loa Loa (eye worm) histone deacetylase 1 0.0326 0.0708 1
Giardia lamblia Histone deacetylase 0.0326 0.0708 1
Schistosoma mansoni histone deacetylase 0.0326 0.0708 1
Onchocerca volvulus Alhambra homolog 0.0035 0.0003 0.011
Trypanosoma cruzi histone deacetylase 1, putative 0.0326 0.0708 1
Echinococcus multilocularis histone deacetylase 0.0283 0.0604 0.8524
Loa Loa (eye worm) UDP galactose 4'-epimerase 0.0053 0.0045 0.0634
Brugia malayi jmjC domain containing protein 0.0043 0.0021 0.0293
Onchocerca volvulus Histone deacetylase 10 homolog 0.0137 0.0251 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0012 0.0175
Giardia lamblia UDP-glucose 4-epimerase 0.0051 0.004 0.0534
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0035 0.0003 0.0039
Echinococcus multilocularis histone deacetylase 1 0.0326 0.0708 1
Loa Loa (eye worm) histone deacetylase 0.0283 0.0604 0.8524

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 8.2753 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 21.3313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 26.6795 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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