Detailed information for compound 1571942

Basic information

Technical information
  • TDR Targets ID: 1571942
  • Name: methyl 4-[[1-[(2,5-dimethylphenyl)methyl]pipe ridin-4-yl]methylsulfamoyl]-1-methylpyrrole-2 -carboxylate
  • MW: 433.564 | Formula: C22H31N3O4S
  • H donors: 1 H acceptors: 3 LogP: 2.82 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1cc(cn1C)S(=O)(=O)NCC1CCN(CC1)Cc1cc(C)ccc1C
  • InChi: 1S/C22H31N3O4S/c1-16-5-6-17(2)19(11-16)14-25-9-7-18(8-10-25)13-23-30(27,28)20-12-21(22(26)29-4)24(3)15-20/h5-6,11-12,15,18,23H,7-10,13-14H2,1-4H3
  • InChiKey: WWNPPBAHFNJMNK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 4-[[1-[(2,5-dimethylphenyl)methyl]-4-piperidyl]methylsulfamoyl]-1-methyl-pyrrole-2-carboxylate
  • 4-[[1-[(2,5-dimethylphenyl)methyl]-4-piperidinyl]methylsulfamoyl]-1-methyl-2-pyrrolecarboxylic acid methyl ester
  • 4-[[1-(2,5-dimethylbenzyl)-4-piperidyl]methylsulfamoyl]-1-methyl-pyrrole-2-carboxylic acid methyl ester
  • methyl 4-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methylsulfamoyl]-1-methyl-pyrrole-2-carboxylate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Cytochrome P450 family protein 0.0042 0.0257 0.0235
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0054 0.0384 0.1134
Schistosoma mansoni protein kinase 0.0687 0.7004 0.6982
Schistosoma mansoni cellular tumor antigen P53 0.0051 0.0346 0.0274
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.2804 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0226 0.2184 0.2195
Echinococcus multilocularis 0.0687 0.7004 1
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0105 0.0083
Echinococcus granulosus GTPase activating Rap:RanGAP domain 3 0.0286 0.2813 0.2774
Echinococcus multilocularis mitogen activated protein kinase 3 0.0054 0.0384 0.0448
Schistosoma mansoni protein kinase 0.0973 1 1
Brugia malayi Protein kinase domain containing protein 0.0125 0.1123 0.1103
Echinococcus granulosus lamin dm0 0.0028 0.0105 0.0032
Trichomonas vaginalis CMGC family protein kinase 0.0125 0.1123 0.3053
Brugia malayi intermediate filament protein 0.0028 0.0105 0.0083
Echinococcus multilocularis lamin 0.0028 0.0105 0.0046
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0135 0.0226
Loa Loa (eye worm) cytochrome P450 0.0025 0.0073 0.0074
Echinococcus multilocularis dual specificity protein kinase clk2 0.0125 0.1123 0.1514
Leishmania major protein kinase, putative 0.0125 0.1123 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.01 0.01
Loa Loa (eye worm) hypothetical protein 0.003 0.0135 0.0136
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0139 0.1276 1
Echinococcus granulosus lamin 0.0028 0.0105 0.0032
Trypanosoma cruzi cytochrome P450, putative 0.0042 0.0257 0.0669
Brugia malayi hypothetical protein 0.003 0.0135 0.0113
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.2804 1
Schistosoma mansoni rap gtpase-activating protein 0.0286 0.2813 0.276
Brugia malayi hypothetical protein 0.0286 0.2813 0.2797
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.0291 0.2864 0.2826
Loa Loa (eye worm) cytochrome P450 family protein 0.0062 0.0463 0.0466
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.2804 1
Brugia malayi MAP kinase sur-1 0.0054 0.0384 0.0362
Schistosoma mansoni vam6/vps39 related 0.0286 0.2813 0.276
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0054 0.0384 0.0386
Leishmania major protein kinase, putative 0.0125 0.1123 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0054 0.0384 0.0315
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0285 0.2804 0.5
Brugia malayi Protein kinase domain containing protein 0.0291 0.2864 0.2848
Leishmania major hypothetical protein, conserved 0.003 0.0135 0.0591
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.2804 1
Echinococcus granulosus dual specificity protein kinase clk2 0.0125 0.1123 0.1063
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0125 0.1123 0.383
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0291 0.2864 0.2826
Brugia malayi Temporarily assigned gene name protein 59 0.0286 0.2813 0.2797
Trypanosoma brucei cytochrome P450, putative 0.0042 0.0257 0.0669
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0125 0.1123 0.383
Schistosoma mansoni lamin 0.0028 0.0105 0.0032
Loa Loa (eye worm) hypothetical protein 0.0051 0.0346 0.0347
Echinococcus multilocularis tumor protein p63 0.0345 0.343 0.4843
Echinococcus granulosus Vam6:Vps39 protein 0.0286 0.2813 0.2774
Giardia lamblia Fructose-bisphosphate aldolase 0.0285 0.2804 1
Brugia malayi Cytochrome P450 family protein 0.0025 0.0073 0.0051
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.0291 0.2864 0.4027
Schistosoma mansoni mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3 0.0286 0.2813 0.276
Plasmodium vivax serine/threonine kinase-1, putative 0.0125 0.1123 1
Schistosoma mansoni intermediate filament proteins 0.0028 0.0105 0.0032
Brugia malayi Cytochrome P450 family protein 0.0042 0.0257 0.0235
Schistosoma mansoni serine/threonine protein kinase 0.0054 0.0384 0.0313
Schistosoma mansoni serine/threonine protein kinase 0.0125 0.1123 0.1057
Loa Loa (eye worm) cytochrome P450 family protein 0.0042 0.0257 0.0258
Echinococcus multilocularis mitogen activated protein kinase 0.0054 0.0384 0.0448
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0135 0.0226
Echinococcus granulosus intermediate filament protein 0.0028 0.0105 0.0032
Echinococcus granulosus tumor protein p63 0.0345 0.343 0.3399
Loa Loa (eye worm) hypothetical protein 0.0028 0.0105 0.0106
Schistosoma mansoni serine/threonine protein kinase 0.0291 0.2864 0.2812
Brugia malayi Cytochrome P450 family protein 0.0062 0.0463 0.0442
Loa Loa (eye worm) cytochrome P450 family protein 0.0042 0.0257 0.0258
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0125 0.1123 0.383
Onchocerca volvulus 0.0286 0.2813 1
Echinococcus granulosus hypothetical protein 0.012 0.1072 0.1011
Trypanosoma brucei protein kinase, putative 0.0054 0.0384 0.1134
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0135 0.0591
Loa Loa (eye worm) hypothetical protein 0.0286 0.2813 0.2828
Echinococcus granulosus protein kinase 0.0687 0.7004 0.7018
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0139 0.1276 1
Schistosoma mansoni lamin 0.0028 0.0105 0.0032
Schistosoma mansoni serine/threonine protein kinase 0.0291 0.2864 0.2812
Brugia malayi follicle stimulating hormone receptor 0.0226 0.2184 0.2166
Brugia malayi cytochrome P450 0.0025 0.0073 0.0051
Treponema pallidum fructose-bisphosphate aldolase 0.0285 0.2804 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0054 0.0384 0.1134
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.0125 0.1123 1
Echinococcus multilocularis GTPase activating Rap:RanGAP domain 3 0.0286 0.2813 0.3953
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0054 0.0384 0.1134
Trypanosoma brucei Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.0286 0.2813 1
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0105 0.0106
Trypanosoma cruzi Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.0286 0.2813 1
Echinococcus granulosus mitogen activated protein kinase 0.0054 0.0384 0.0315
Loa Loa (eye worm) hypothetical protein 0.012 0.1072 0.1077
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.2804 1
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0135 0.0226
Trypanosoma cruzi cytochrome P450, putative 0.0042 0.0257 0.0669
Loa Loa (eye worm) STE/STE20/KHS protein kinase 0.0291 0.2864 0.2879
Schistosoma mansoni serine/threonine protein kinase 0.0125 0.1123 0.1057
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0042 0.0257 0.1523
Echinococcus multilocularis 0.012 0.1072 0.1441
Giardia lamblia Kinase, CMGC CLK 0.0125 0.1123 0.3053
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.0125 0.1123 0.383
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0125 0.1123 0.383
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0125 0.1123 0.1128
Loa Loa (eye worm) STE/STE20/MSN protein kinase 0.0687 0.7004 0.704
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0105 0.0106
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0291 0.2864 0.2826
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.2804 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0054 0.0384 0.296
Schistosoma mansoni hypothetical protein 0.0286 0.2813 0.276
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0054 0.0384 0.1134
Loa Loa (eye worm) hypothetical protein 0.0286 0.2813 0.2828
Loa Loa (eye worm) hypothetical protein 0.0968 0.9949 1
Trypanosoma cruzi Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.0286 0.2813 1
Loa Loa (eye worm) CYP4Cod1 0.0042 0.0257 0.0258
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.2804 1
Loa Loa (eye worm) hypothetical protein 0.0286 0.2813 0.2828
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0054 0.0384 0.296
Echinococcus multilocularis lamin dm0 0.0028 0.0105 0.0046
Plasmodium falciparum protein serine/threonine kinase-1 0.0125 0.1123 1
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0291 0.2864 0.4027
Schistosoma mansoni mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3 0.0286 0.2813 0.276
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0054 0.0384 0.296
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.0125 0.1123 0.383
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0054 0.0384 0.1134
Onchocerca volvulus 0.0051 0.0346 0.0888
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0285 0.2804 0.5
Leishmania major cytochrome p450-like protein 0.0042 0.0257 0.1746
Echinococcus multilocularis musashi 0.0028 0.0105 0.0046
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.2804 1
Echinococcus granulosus serine:threonine protein kinase mig 15 0.0968 0.9949 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0139 0.1276 1
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0291 0.2864 0.4027
Schistosoma mansoni protein kinase 0.0291 0.2864 0.2812

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 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) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) 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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