Detailed information for compound 1385255

Basic information

Technical information
  • TDR Targets ID: 1385255
  • Name: ethyl 2,5-dimethyl-4-[4-[(3-methylphenyl)meth ylcarbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrol e-3-carboxylate
  • MW: 461.574 | Formula: C23H31N3O5S
  • H donors: 2 H acceptors: 4 LogP: 2.51 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1c(C)[nH]c(c1S(=O)(=O)N1CCC(CC1)C(=O)NCc1cccc(c1)C)C
  • InChi: 1S/C23H31N3O5S/c1-5-31-23(28)20-16(3)25-17(4)21(20)32(29,30)26-11-9-19(10-12-26)22(27)24-14-18-8-6-7-15(2)13-18/h6-8,13,19,25H,5,9-12,14H2,1-4H3,(H,24,27)
  • InChiKey: KYMDFAVSRLXDEP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • ethyl 2,5-dimethyl-4-[[4-[(3-methylphenyl)methylcarbamoyl]-1-piperidyl]sulfonyl]-1H-pyrrole-3-carboxylate
  • 2,5-dimethyl-4-[[4-[[(3-methylphenyl)methylamino]-oxomethyl]-1-piperidinyl]sulfonyl]-1H-pyrrole-3-carboxylic acid ethyl ester
  • 2,5-dimethyl-4-[[4-[(3-methylbenzyl)carbamoyl]-1-piperidyl]sulfonyl]-1H-pyrrole-3-carboxylic acid ethyl ester
  • G070-2155
  • NCGC00128399-01

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Loa Loa (eye worm) hypothetical protein 0.0011 0.0091 0.0085
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0007 0.0006 0.0006
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0101 0.2305 0.2305
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0007 0.0006 0.0006
Trichomonas vaginalis CMGC family protein kinase 0.0413 1 1
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0101 0.2305 0.23
Onchocerca volvulus 0.0101 0.2305 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0011 0.0091 0.0091
Schistosoma mansoni voltage-gated potassium channel 0.0041 0.083 0.0824
Trypanosoma brucei Casein kinase II 0.0413 1 1
Echinococcus multilocularis cGMP dependent protein kinase 1 0.001 0.0061 0.0061
Echinococcus multilocularis cGMP dependent protein kinase 1 0.001 0.0061 0.0061
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0037 0.0746 0.074
Echinococcus multilocularis hyperpolarization activated cyclic 0.0007 0.0006 0.0006
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0035 0.0685 0.0679
Trypanosoma cruzi casein kinase II, putative 0.0413 1 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0037 0.0746 0.0746
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0007 0.0006 0.0006
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0007 0.0006 0.0006
Trichomonas vaginalis CMGC family protein kinase 0.0413 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0413 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0413 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0413 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0413 1 1
Echinococcus granulosus casein kinase ii subunit alpha 0.0413 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0011 0.0091 0.0091
Trypanosoma brucei protein kinase, putative 0.0101 0.2305 0.2287
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0037 0.0746 0.074
Entamoeba histolytica protein kinase domain containing protein 0.0345 0.8328 0.7827
Trichomonas vaginalis CMGC family protein kinase 0.0101 0.2305 0.23
Brugia malayi Homeodomain interacting protein kinase protein 1 0.0345 0.8328 0.8327
Echinococcus granulosus cGMP dependent protein kinase 1 0.001 0.0061 0.0061
Plasmodium vivax casein kinase 2, alpha subunit, putative 0.0413 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0413 1 1
Schistosoma mansoni protein kinase 0.0413 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0345 0.8328 0.8327
Plasmodium falciparum casein kinase 2, alpha subunit 0.0413 1 1
Echinococcus granulosus hyperpolarization activated cyclic 0.0007 0.0006 0.0006
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.0091 0.0085
Schistosoma mansoni serine/threonine protein kinase 0.001 0.0061 0.0055
Plasmodium vivax unspecified product 0.0413 1 1
Schistosoma mansoni serine/threonine protein kinase 0.001 0.0061 0.0055
Trichomonas vaginalis CMGC family protein kinase 0.0101 0.2305 0.23
Loa Loa (eye worm) CMGC/CK2 protein kinase 0.0413 1 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0101 0.2305 0.23
Echinococcus granulosus protein kinase shaggy 0.0101 0.2305 0.2305
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0101 0.2305 0.23
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0011 0.0091 0.0085
Brugia malayi Egg laying defective protein 4 0.001 0.0061 0.0055
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0101 0.2305 0.2305
Schistosoma mansoni serine/threonine protein kinase 0.001 0.0061 0.0055
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0037 0.0746 0.0746
Echinococcus granulosus voltage gated potassium channel 0.0011 0.0091 0.0091
Leishmania major casein kinase II, putative 0.0413 1 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0624 0.0618
Echinococcus multilocularis voltage gated potassium channel 0.0011 0.0091 0.0091
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0101 0.2305 0.2258
Echinococcus multilocularis homeodomain interacting protein kinase 3 0.0345 0.8328 0.8328
Giardia lamblia Kinase, CMGC CK2 0.0413 1 1
Echinococcus multilocularis expressed conserved protein 0.001 0.0061 0.0061
Toxoplasma gondii CMGC kinase, CK2 family 0.0413 1 1
Loa Loa (eye worm) CMGC/DYRK/HIPK protein kinase 0.0345 0.8328 0.8327
Echinococcus granulosus hyperpolarization activated cyclic 0.0007 0.0006 0.0006
Schistosoma mansoni voltage-gated potassium channel 0.0041 0.083 0.0824
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0007 0.0006 0.0006
Loa Loa (eye worm) AGC/PKG protein kinase 0.001 0.0061 0.0055
Echinococcus granulosus cGMP dependent protein kinase 0.001 0.0061 0.0061
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0007 0.0006 0.0006
Echinococcus multilocularis hyperpolarization activated cyclic 0.0007 0.0006 0.0006
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0101 0.2305 0.2258
Entamoeba histolytica casein kinase, putative 0.0413 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.0091 0.0085
Plasmodium falciparum glycogen synthase kinase 3 0.0101 0.2305 0.2258
Echinococcus granulosus homeodomain interacting protein kinase 3 0.0345 0.8328 0.8328
Echinococcus granulosus cGMP dependent protein kinase 1 0.001 0.0061 0.0061
Brugia malayi intracellular kinase 0.0101 0.2305 0.23
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0035 0.0685 0.0679
Echinococcus multilocularis casein kinase ii subunit alpha 0.0413 1 1
Entamoeba histolytica protein kinase domain containing protein 0.0413 1 1
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0007 0.0006 0.0006
Echinococcus multilocularis protein kinase shaggy 0.0101 0.2305 0.2305

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 79.4328 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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.

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