Detailed information for compound 1349719

Basic information

Technical information
  • TDR Targets ID: 1349719
  • Name: 2,3-dimethyl-N-(3-piperidin-1-ylpropyl)-1H-in dole-5-carboxamide
  • MW: 313.437 | Formula: C19H27N3O
  • H donors: 2 H acceptors: 1 LogP: 3.33 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc2c(c1)c(C)c([nH]2)C)NCCCN1CCCCC1
  • InChi: 1S/C19H27N3O/c1-14-15(2)21-18-8-7-16(13-17(14)18)19(23)20-9-6-12-22-10-4-3-5-11-22/h7-8,13,21H,3-6,9-12H2,1-2H3,(H,20,23)
  • InChiKey: RMVIOHRXZZJUAR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2,3-dimethyl-N-[3-(1-piperidyl)propyl]-1H-indole-5-carboxamide
  • 2,3-dimethyl-N-(3-piperidinopropyl)-1H-indole-5-carboxamide
  • G119-0155
  • NCGC00128710-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens flap structure-specific endonuclease 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Loa Loa (eye worm) flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium falciparum flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania major flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Cryptosporidium hominis flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania donovani flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Theileria parva flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Echinococcus granulosus flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium vivax flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Trichomonas vaginalis flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Cryptosporidium parvum flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi Flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Entamoeba histolytica Flap nuclease, putative Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium berghei flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium knowlesi flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma mansoni flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania infantum flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium yoelii flap endonuclease-1-related Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma brucei gambiense flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma congolense flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma japonicum ko:K04799 flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Giardia lamblia Flap structure-specific endonuclease Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Neospora caninum flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii flap structure-specific endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Babesia bovis XPG N-terminal domain and XPG I-region domain containing protein Get druggable targets OG5_127472 All targets in OG5_127472
Echinococcus multilocularis flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Leishmania mexicana flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania braziliensis flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei exonuclease, putative flap structure-specific endonuclease 1 380 aa 322 aa 24.5 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0956 0.0888
Echinococcus multilocularis GPCR, family 2 0.0019 0.2153 0.2591
Schistosoma mansoni hypothetical protein 0.0041 0.5335 0.5335
Entamoeba histolytica hypothetical protein 0.0043 0.5665 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.8077 1
Entamoeba histolytica hypothetical protein 0.0043 0.5665 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.7362 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 0.1337
Loa Loa (eye worm) flap endonuclease-1 0.0031 0.3938 0.4657
Plasmodium falciparum exonuclease I, putative 0.0006 0.0331 0.0841
Schistosoma mansoni hypothetical protein 0.0043 0.5665 0.5665
Echinococcus multilocularis flap endonuclease 1 0.0031 0.3938 0.513
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0031 0.3938 0.4224
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.7362 1
Entamoeba histolytica exonuclease, putative 0.0006 0.0331 0.0584
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.2153 0.2591
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.1337
Entamoeba histolytica hypothetical protein 0.0043 0.5665 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0127 0.0127
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0542 0.1337
Brugia malayi CXXC zinc finger family protein 0.0035 0.4403 0.5257
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.2153 0.2591
Trichomonas vaginalis flap endonuclease-1, putative 0.0006 0.0331 0.0799
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.5335 0.646
Brugia malayi hypothetical protein 0.0043 0.5665 0.6886
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.1337
Schistosoma mansoni xp-G/rad2 DNA repair endonuclease family 0.0006 0.0331 0.0331
Schistosoma mansoni hypothetical protein 0.0019 0.2153 0.2153
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.5665 0.7586
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 0.1337
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0031 0.3938 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.7362 0.7362
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0651 0.0651
Plasmodium falciparum DNA repair protein RAD2, putative 0.0006 0.0331 0.0841
Trichomonas vaginalis helicase, putative 0.0008 0.0542 0.1337
Trichomonas vaginalis exonuclease%2C+putative 0.0006 0.0331 0.0799
Giardia lamblia Flap structure-specific endonuclease 0.0031 0.3938 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.1337
Schistosoma mansoni hypothetical protein 0.0019 0.2153 0.2153
Entamoeba histolytica hypothetical protein 0.0043 0.5665 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.8869 1
Schistosoma mansoni hypothetical protein 0.0019 0.2153 0.2153
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.7362 0.7362
Trichomonas vaginalis flap endonuclease-1, putative 0.0006 0.0331 0.0799
Brugia malayi Latrophilin receptor protein 2 0.0019 0.2153 0.2352
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.1337
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 0.1337
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0956 0.0888
Schistosoma mansoni hypothetical protein 0.0019 0.2153 0.2153
Entamoeba histolytica exonuclease, putative 0.0006 0.0331 0.0584
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.2153 0.2591
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.1337
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.7362 0.7362
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.0651 0.0455
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.0651 0.0455
Plasmodium vivax flap endonuclease 1, putative 0.0031 0.3938 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.7362 0.9078
Schistosoma mansoni cpg binding protein 0.0037 0.4688 0.4688
Onchocerca volvulus 0.0035 0.4403 0.5
Plasmodium falciparum flap endonuclease 1 0.0031 0.3938 1
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0956 0.0806
Schistosoma mansoni exonuclease 0.0006 0.0331 0.0331
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.2153 0.2352
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.2153 0.2591
Entamoeba histolytica Flap nuclease, putative 0.0031 0.3938 0.6951
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.8077 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.4403 0.5257
Schistosoma mansoni cpg binding protein 0.0037 0.4688 0.4688
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 0.1337
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.8077 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.7362 0.9078
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.1337
Trichomonas vaginalis flap endonuclease-1, putative 0.0006 0.0331 0.0799
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0031 0.3938 1
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0031 0.3938 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.1337
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0542 0.1337
Loa Loa (eye worm) hypothetical protein 0.0019 0.2153 0.2352
Schistosoma mansoni flap endonuclease-1 0.0028 0.3503 0.3503
Trichomonas vaginalis flap endonuclease-1, putative 0.0006 0.0331 0.0799
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.5665 0.5665
Trichomonas vaginalis flap endonuclease-1, putative 0.0031 0.3938 1
Loa Loa (eye worm) hypothetical protein 0.006 0.8077 1
Echinococcus granulosus flap endonuclease 1 0.0031 0.3938 0.513
Loa Loa (eye worm) hypothetical protein 0.0041 0.5335 0.646
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0651 0.0455
Echinococcus granulosus cpg binding protein 0.0037 0.4688 0.6196
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 0.1337
Schistosoma mansoni cpg binding protein 0.0035 0.4403 0.4403
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.2153 0.2352
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.1337
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.7362 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 0.1337
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.5665 0.7586
Entamoeba histolytica DNA-repair protein, putative 0.0006 0.0331 0.0584
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.7362 1
Echinococcus multilocularis cpg binding protein 0.0037 0.4688 0.6196
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.1337
Echinococcus granulosus GPCR family 2 0.0019 0.2153 0.2591
Brugia malayi Flap endonuclease-1 0.0031 0.3938 0.4657
Schistosoma mansoni xp-G/rad2 DNA repair endonuclease family member 0.0006 0.0331 0.0331
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0651 0.0455
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0936 0.0781

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 5.1735 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 7.9433 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 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
Potency (functional) 14.581 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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