Detailed information for compound 1431284

Basic information

Technical information
  • TDR Targets ID: 1431284
  • Name: 1,2,5-trimethyl-4-(4-methylpiperidine-1-carbo nyl)-N-[4-(trifluoromethoxy)phenyl]pyrrole-3- sulfonamide
  • MW: 473.509 | Formula: C21H26F3N3O4S
  • H donors: 1 H acceptors: 3 LogP: 3.91 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CCN(CC1)C(=O)c1c(C)n(c(c1S(=O)(=O)Nc1ccc(cc1)OC(F)(F)F)C)C
  • InChi: 1S/C21H26F3N3O4S/c1-13-9-11-27(12-10-13)20(28)18-14(2)26(4)15(3)19(18)32(29,30)25-16-5-7-17(8-6-16)31-21(22,23)24/h5-8,13,25H,9-12H2,1-4H3
  • InChiKey: JMSDUDVDZCXGGE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1,2,5-trimethyl-4-[(4-methyl-1-piperidinyl)-oxomethyl]-N-[4-(trifluoromethoxy)phenyl]-3-pyrrolesulfonamide
  • 1,2,5-trimethyl-4-(4-methylpiperidin-1-yl)carbonyl-N-[4-(trifluoromethoxy)phenyl]pyrrole-3-sulfonamide
  • G403-2562
  • NCGC00130935-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis 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
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus cyclin dependent kinase 0.0502 0.0375 0.0375
Brugia malayi Protein kinase domain containing protein 0.0519 0.0439 0.018
Leishmania major protein kinase, putative 0.0519 0.0439 0.0307
Leishmania major protein kinase, putative 0.0519 0.0439 0.0307
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.1029 0.2468 1
Echinococcus granulosus hypothetical protein 0.0504 0.0382 0.0382
Entamoeba histolytica hypothetical protein 0.1029 0.2468 1
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.0519 0.0439 0.0307
Echinococcus multilocularis 0.0504 0.0382 0.0382
Echinococcus granulosus cyclin dependent kinase 1 0.0502 0.0375 0.0375
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.1029 0.2468 1
Brugia malayi Protein kinase domain containing protein 0.1029 0.2468 0.5868
Plasmodium falciparum protein serine/threonine kinase-1 0.0519 0.0439 1
Schistosoma mansoni serine/threonine protein kinase 0.1029 0.2468 0.2175
Echinococcus multilocularis cyclin dependent kinase 5 activator 1 0.2926 1 1
Brugia malayi hypothetical protein 0.1401 0.3942 1
Echinococcus multilocularis cyclin dependent kinase 0.0502 0.0375 0.0375
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0519 0.0439 0.0307
Plasmodium vivax serine/threonine kinase-1, putative 0.0519 0.0439 1
Echinococcus multilocularis dual specificity protein kinase clk2 0.0519 0.0439 0.0439
Entamoeba histolytica protein kinase, putative 0.1029 0.2468 1
Schistosoma mansoni serine/threonine protein kinase 0.0519 0.0439 0.0067
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0519 0.0439 0.0307
Echinococcus granulosus dual specificity protein kinase clk2 0.0519 0.0439 0.0439
Echinococcus multilocularis dual specificity 0.1029 0.2468 0.2468
Loa Loa (eye worm) hypothetical protein 0.1401 0.3942 0.3744
Echinococcus multilocularis cyclin dependent kinase 5 0.0502 0.0375 0.0375
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.1029 0.2468 1
Trichomonas vaginalis CMGC family protein kinase 0.0519 0.0439 1
Loa Loa (eye worm) hypothetical protein 0.1015 0.2411 0.2162
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0502 0.0375 0.0375
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0502 0.0375 0.0059
Loa Loa (eye worm) hypothetical protein 0.1015 0.2411 0.2162
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0519 0.0439 0.0307
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0502 0.0375 0.0059
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.1029 0.2468 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0502 0.0375 0.0059
Loa Loa (eye worm) hypothetical protein 0.0504 0.0382 0.0066
Entamoeba histolytica protein kinase domain containing protein 0.1029 0.2468 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0502 0.0375 0.0375
Echinococcus multilocularis cyclin dependent kinase 1 0.0502 0.0375 0.0375
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.0519 0.0439 1
Loa Loa (eye worm) hypothetical protein 0.2926 1 1
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0519 0.0439 0.0126
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.0519 0.0439 0.0307
Giardia lamblia Kinase, CMGC CLK 0.0519 0.0439 1
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.1029 0.2468 0.2221
Entamoeba histolytica protein kinase, putative 0.1029 0.2468 1
Echinococcus granulosus dual specificity 0.1029 0.2468 0.2468
Schistosoma mansoni cyclin-dependent kinase 5 activator 0.2926 1 1
Echinococcus granulosus cyclin dependent kinase 5 0.0502 0.0375 0.0375
Loa Loa (eye worm) hypothetical protein 0.1401 0.3942 0.3744
Schistosoma mansoni serine/threonine protein kinase 0.0519 0.0439 0.0067
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0519 0.0439 0.0307

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.01 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (binding) = 56.2341 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

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

No literature references available for this target.

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