Detailed information for compound 1444753

Basic information

Technical information
  • TDR Targets ID: 1444753
  • Name: N-(4-methylphenyl)-5-(4-methylpiperidin-1-yl) sulfonyl-2,3-dihydroindole-1-carboxamide
  • MW: 413.533 | Formula: C22H27N3O3S
  • H donors: 1 H acceptors: 3 LogP: 3.5 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CCN(CC1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)Nc1ccc(cc1)C
  • InChi: 1S/C22H27N3O3S/c1-16-3-5-19(6-4-16)23-22(26)25-14-11-18-15-20(7-8-21(18)25)29(27,28)24-12-9-17(2)10-13-24/h3-8,15,17H,9-14H2,1-2H3,(H,23,26)
  • InChiKey: HVFXPXWKRBVTKO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(4-methylphenyl)-5-[(4-methyl-1-piperidyl)sulfonyl]indoline-1-carboxamide
  • N-(4-methylphenyl)-5-[(4-methyl-1-piperidinyl)sulfonyl]-1-indolinecarboxamide
  • NCGC00113853-01
  • C800-0297

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni fatty acid acyl transferase-related 0.013 0.1199 0.5
Trypanosoma cruzi fatty acid elongase, putative 0.0645 1 1
Echinococcus multilocularis tumor protein p63 0.0408 0.5944 1
Onchocerca volvulus 0.013 0.1199 0.5
Plasmodium falciparum long chain fatty acid elongation enzyme, putative 0.0645 1 1
Schistosoma mansoni elongation of fatty acids protein 1 0.013 0.1199 0.5
Schistosoma mansoni elongation of fatty acids protein 1 0.013 0.1199 0.5
Leishmania major fatty acid elongase, putative 0.0645 1 1
Trypanosoma cruzi fatty acid elongase, putative 0.0645 1 1
Brugia malayi fatty acid elongation protein 3 0.013 0.1199 0.1199
Schistosoma mansoni elongation of fatty acids protein 1 0.013 0.1199 0.5
Loa Loa (eye worm) fatty acid elongation protein 3 0.013 0.1199 0.1199
Plasmodium vivax GNS1/SUR4 domain containing protein 0.0645 1 1
Brugia malayi Hypothetical 34.1 kDa protein C40H1.4 in chromosome III 0.013 0.1199 0.1199
Brugia malayi GNS1/SUR4 family protein 0.0645 1 1
Echinococcus granulosus tumor protein p63 0.0408 0.5944 1
Toxoplasma gondii GNS1/SUR4 family protein 0.0645 1 1
Plasmodium falciparum fatty acid elongation protein, GNS1/SUR4 family, putative 0.0645 1 1
Trypanosoma cruzi fatty acid elongase, putative 0.0645 1 1
Loa Loa (eye worm) fatty acid elongation protein 3 0.013 0.1199 0.1199
Leishmania major fatty acid elongase, putative 0.0645 1 1
Onchocerca volvulus Elongation of very long chain fatty acids protein homolog 0.013 0.1199 0.5
Brugia malayi fatty acid elongation protein 3 0.013 0.1199 0.1199
Onchocerca volvulus Elongation of very long chain fatty acids protein 5 homolog 0.013 0.1199 0.5
Loa Loa (eye worm) fatty acid elongation protein 3 0.0645 1 1
Brugia malayi GNS1/SUR4 family protein 0.013 0.1199 0.1199
Loa Loa (eye worm) GNS1/SUR4 family protein 0.0645 1 1
Onchocerca volvulus 0.013 0.1199 0.5
Schistosoma mansoni elongation of fatty acids protein 1 0.013 0.1199 0.5
Loa Loa (eye worm) hypothetical protein 0.013 0.1199 0.1199
Leishmania major fatty acid elongase, putative 0.0645 1 1
Loa Loa (eye worm) fatty acid elongation protein 3 0.013 0.1199 0.1199
Trypanosoma brucei Fatty acid elongase 0.0645 1 1
Onchocerca volvulus Elongation of very long chain fatty acids protein homolog 0.013 0.1199 0.5
Brugia malayi fatty acid elongation protein 3 0.013 0.1199 0.1199
Brugia malayi fatty acid elongation protein 3 0.013 0.1199 0.1199
Trypanosoma cruzi fatty acid elongase, putative 0.0645 1 1
Toxoplasma gondii integral membrane protein, GNS1/SUR4 family protein, putative 0.0645 1 1
Loa Loa (eye worm) GNS1/SUR4 family protein 0.013 0.1199 0.1199
Loa Loa (eye worm) ELO-9 protein 0.013 0.1199 0.1199

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.6234 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] 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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