Detailed information for compound 1429253

Basic information

Technical information
  • TDR Targets ID: 1429253
  • Name: 1-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-4-p iperidin-1-ylpiperidine-4-carboxamide
  • MW: 382.499 | Formula: C22H30N4O2
  • H donors: 2 H acceptors: 2 LogP: 2.37 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)C1(CCN(CC1)CC(=O)c1c(C)[nH]c2c1cccc2)N1CCCCC1
  • InChi: 1S/C22H30N4O2/c1-16-20(17-7-3-4-8-18(17)24-16)19(27)15-25-13-9-22(10-14-25,21(23)28)26-11-5-2-6-12-26/h3-4,7-8,24H,2,5-6,9-15H2,1H3,(H2,23,28)
  • InChiKey: GIRUDXQWODMKSR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[2-(2-methyl-1H-indol-3-yl)-2-oxo-ethyl]-4-(1-piperidyl)piperidine-4-carboxamide
  • 1-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-4-(1-piperidyl)-4-piperidinecarboxamide
  • 1-[2-keto-2-(2-methyl-1H-indol-3-yl)ethyl]-4-piperidino-isonipecotamide
  • 1-[2-(2-methyl-1H-indol-3-yl)-2-oxo-ethyl]-4-piperidin-1-yl-piperidine-4-carboxamide
  • SMR000046140
  • MLS000041017

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni tar DNA-binding protein 0.0061 0.1006 0.1334
Treponema pallidum thymidylate kinase (tmk) 0.007 0.127 0.5
Loa Loa (eye worm) TAR-binding protein 0.0061 0.1006 0.4823
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.1862 0.1653
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) 0.007 0.127 0.5
Loa Loa (eye worm) thymidylate kinase 0.007 0.127 0.6419
Schistosoma mansoni hypothetical protein 0.0222 0.5758 0.9284
Trichomonas vaginalis thymidine kinase, putative 0.0242 0.636 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.009 0.1862 1
Echinococcus granulosus thymidine kinase 0.0236 0.6186 1
Trypanosoma cruzi thymidylate kinase, putative 0.007 0.127 0.1985
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.1862 0.1653
Schistosoma mansoni hypothetical protein 0.0122 0.2809 0.435
Mycobacterium ulcerans thymidylate kinase 0.007 0.127 0.5
Schistosoma mansoni tar DNA-binding protein 0.0061 0.1006 0.1334
Schistosoma mansoni hypothetical protein 0.005 0.068 0.0789
Schistosoma mansoni tar DNA-binding protein 0.0061 0.1006 0.1334
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0677 0.2834
Loa Loa (eye worm) hypothetical protein 0.005 0.0677 0.2834
Giardia lamblia Thymidine kinase 0.0242 0.636 0.583
Leishmania major thymidine kinase, putative 0.0242 0.636 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0122 0.2809 0.348
Echinococcus multilocularis thymidylate kinase 0.007 0.127 0.051
Echinococcus granulosus Thymidine kinase 2 mitochondrial 0.0236 0.6186 1
Echinococcus multilocularis thymidine kinase 0.0236 0.6186 1
Echinococcus granulosus thymidine kinase 0.0236 0.6186 1
Schistosoma mansoni tar DNA-binding protein 0.0061 0.1006 0.1334
Entamoeba histolytica thymidine kinase, putative 0.0242 0.636 1
Trichomonas vaginalis thymidine kinase, putative 0.0242 0.636 1
Toxoplasma gondii thymidylate kinase 0.007 0.127 0.5
Schistosoma mansoni thymidylate kinase 0.007 0.127 0.1776
Plasmodium falciparum thymidylate kinase 0.007 0.127 0.5
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0122 0.2809 0.348
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.1862 0.2767
Echinococcus granulosus thymidylate kinase 0.007 0.127 0.051
Schistosoma mansoni thyroid hormone receptor 0.0132 0.3099 0.4836
Trypanosoma cruzi thymidine kinase, putative 0.0242 0.636 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.009 0.1862 1
Schistosoma mansoni thymidine kinase 0.0236 0.6186 1
Trypanosoma brucei RNA helicase, putative 0.0222 0.5758 0.9055
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.1862 0.2767
Brugia malayi thymidylate kinase 0.007 0.127 0.6419
Brugia malayi TAR-binding protein 0.0061 0.1006 0.4823
Echinococcus multilocularis transfer RNA-Ile 0.0236 0.6186 1
Loa Loa (eye worm) RNA binding protein 0.0061 0.1006 0.4823
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.1862 0.2767
Trypanosoma cruzi thymidylate kinase, putative 0.007 0.127 0.1985
Echinococcus multilocularis thyroid hormone receptor alpha 0.0132 0.3099 0.404
Trypanosoma cruzi thymidine kinase, putative 0.0242 0.636 1
Schistosoma mansoni hypothetical protein 0.007 0.127 0.1776
Schistosoma mansoni thyroid hormone receptor 0.0132 0.3099 0.4836
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.007 0.127 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0061 0.1006 0.4823
Onchocerca volvulus Putative thymidylate kinase 0.007 0.127 0.5
Plasmodium vivax thymidylate kinase, putative 0.007 0.127 0.5
Chlamydia trachomatis thymidylate kinase 0.007 0.127 0.5
Echinococcus multilocularis thymidine kinase 0.0236 0.6186 1
Trichomonas vaginalis thymidine kinase, putative 0.0242 0.636 1
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) 0.007 0.127 0.5
Leishmania major thymidylate kinase-like protein 0.007 0.127 0.1985
Trypanosoma brucei thymidylate kinase, putative 0.007 0.127 0.1996
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0677 0.2834
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0677 0.2834
Trypanosoma brucei thymidylate kinase, putative 0.007 0.127 0.1996
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.1862 0.1653
Brugia malayi RNA binding protein 0.0061 0.1006 0.4823
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0061 0.1006 0.4823
Schistosoma mansoni tar DNA-binding protein 0.0061 0.1006 0.1334
Trypanosoma brucei thymidine kinase 0.0242 0.636 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.1862 0.1653
Schistosoma mansoni thymidylate kinase 0.007 0.127 0.1776

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0465 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) = 1 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] 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.

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