Detailed information for compound 1065348

Basic information

Technical information
  • TDR Targets ID: 1065348
  • Name: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N- (thiophen-2-ylmethyl)piperidine-3-carboxamide
  • MW: 382.501 | Formula: C16H22N4O3S2
  • H donors: 2 H acceptors: 4 LogP: 1.15 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCCN(C1)S(=O)(=O)c1c(C)n[nH]c1C)NCc1cccs1
  • InChi: 1S/C16H22N4O3S2/c1-11-15(12(2)19-18-11)25(22,23)20-7-3-5-13(10-20)16(21)17-9-14-6-4-8-24-14/h4,6,8,13H,3,5,7,9-10H2,1-2H3,(H,17,21)(H,18,19)
  • InChiKey: JDJCQYYVDLWETI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-(2-thienylmethyl)piperidine-3-carboxamide
  • 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-(2-thienylmethyl)-3-piperidinecarboxamide
  • 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-(2-thienylmethyl)nipecotamide
  • 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-(thien-2-ylmethyl)piperidine-3-carboxamide
  • MLS000045086
  • SMR000026690

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
Echinococcus granulosus glutamate receptor NMDA 0.062 0.6974 0.7297
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0154 0.1192 0.1192
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0088 0.0372 0.0389
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0088 0.0372 0.0389
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0088 0.0372 0.0372
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.015 0.1133 0.5
Loa Loa (eye worm) acetyltransferase 0.0154 0.1192 1
Echinococcus granulosus nmda type glutamate receptor 0.065 0.7345 0.7686
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0088 0.0372 0.0389
Echinococcus multilocularis nmda type glutamate receptor 0.065 0.7345 0.7345
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0208 0.1858 0.1858
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.015 0.1133 0.5
Schistosoma mansoni glutamate receptor NMDA 0.0709 0.807 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0088 0.0372 0.0372
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.015 0.1133 0.5
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0088 0.0372 0.0372
Echinococcus multilocularis glutamate receptor NMDA 0.062 0.6974 0.6974
Echinococcus granulosus nmda type glutamate receptor 0.0828 0.9557 1
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.015 0.1133 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0088 0.0372 0.0389
Brugia malayi acetyltransferase, GNAT family protein 0.0154 0.1192 1
Echinococcus multilocularis nmda type glutamate receptor 0.0828 0.9557 0.9557
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.015 0.1133 0.5
Echinococcus granulosus histone acetyltransferase KAT2B 0.015 0.1138 0.1191
Echinococcus multilocularis glutamate receptor 2 0.0088 0.0372 0.0372
Echinococcus granulosus glutamate receptor 2 0.0088 0.0372 0.0389
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0154 0.1192 0.1477
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0088 0.0372 0.0372
Chlamydia trachomatis glutamine binding protein 0.015 0.1133 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 13.1154 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

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.

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