Detailed information for compound 1339152

Basic information

Technical information
  • TDR Targets ID: 1339152
  • Name: tert-butyl 4-[2-(2,4-dimethylphenyl)-4-[3-(4- ethylpiperazin-1-yl)propylcarbamoyl]pyrazol-3 -yl]piperidine-1-carboxylate
  • MW: 552.751 | Formula: C31H48N6O3
  • H donors: 1 H acceptors: 3 LogP: 3.93 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCN1CCN(CC1)CCCNC(=O)c1cnn(c1C1CCN(CC1)C(=O)OC(C)(C)C)c1ccc(cc1C)C
  • InChi: 1S/C31H48N6O3/c1-7-34-17-19-35(20-18-34)14-8-13-32-29(38)26-22-33-37(27-10-9-23(2)21-24(27)3)28(26)25-11-15-36(16-12-25)30(39)40-31(4,5)6/h9-10,21-22,25H,7-8,11-20H2,1-6H3,(H,32,38)
  • InChiKey: OWTSUFCOWGZCPK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[2-(2,4-dimethylphenyl)-4-[[3-(4-ethyl-1-piperazinyl)propylamino]-oxomethyl]-3-pyrazolyl]-1-piperidinecarboxylic acid tert-butyl ester
  • 4-[2-(2,4-dimethylphenyl)-4-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]pyrazol-3-yl]piperidine-1-carboxylic acid tert-butyl ester
  • E955-2406
  • NCGC00127196-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0755 0.1597
Brugia malayi beta-lactamase 0.0043 0.0755 0.1597
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0755 0.1597
Echinococcus multilocularis acetylcholinesterase 0.0144 0.4726 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1415 0.2994
Loa Loa (eye worm) hypothetical protein 0.0043 0.0755 0.1597
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0755 1
Trichomonas vaginalis esterase, putative 0.0043 0.0755 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0755 1
Brugia malayi Carboxylesterase family protein 0.0144 0.4726 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0144 0.4726 1
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0755 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0144 0.4726 1
Echinococcus multilocularis acetylcholinesterase 0.0144 0.4726 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0755 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0755 0.0755
Loa Loa (eye worm) beta-lactamase 0.0043 0.0755 0.1597
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0755 0.0755
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0755 0.1597
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.024 0.5
Brugia malayi Carboxylesterase family protein 0.0144 0.4726 1
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0755 0.0755
Mycobacterium leprae Probable lipase LipE 0.0043 0.0755 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0755 0.1597
Onchocerca volvulus 0.0043 0.0755 1
Brugia malayi beta-lactamase family protein 0.0043 0.0755 0.1597
Loa Loa (eye worm) hypothetical protein 0.0043 0.0755 0.1597
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0755 1
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0755 0.0755
Onchocerca volvulus 0.0043 0.0755 1
Mycobacterium ulcerans beta-lactamase 0.0043 0.0755 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1415 0.2994
Brugia malayi beta-lactamase family protein 0.0043 0.0755 0.1597
Loa Loa (eye worm) hypothetical protein 0.0144 0.4726 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0755 1
Toxoplasma gondii ABC1 family protein 0.0043 0.0755 1
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0755 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0663 0.1403
Brugia malayi hypothetical protein 0.003 0.024 0.0508
Echinococcus granulosus acetylcholinesterase 0.0144 0.4726 1
Mycobacterium ulcerans lipase LipD 0.0043 0.0755 1
Mycobacterium ulcerans hypothetical protein 0.0043 0.0755 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1415 0.2994
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0755 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0663 0.1403
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.024 0.5
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0755 0.0755
Echinococcus granulosus carboxylesterase 5A 0.0144 0.4726 1
Echinococcus granulosus acetylcholinesterase 0.0144 0.4726 1
Loa Loa (eye worm) carboxylesterase 0.0144 0.4726 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0755 0.1597
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0755 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0755 0.1597
Onchocerca volvulus 0.0043 0.0755 1
Loa Loa (eye worm) hypothetical protein 0.003 0.024 0.0508
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0755 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0755 0.1597
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0755 1
Mycobacterium tuberculosis Conserved protein 0.0043 0.0755 0.0755
Loa Loa (eye worm) hypothetical protein 0.006 0.1415 0.2994
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0755 0.1597
Schistosoma mansoni hypothetical protein 0.0041 0.0663 0.1403
Mycobacterium tuberculosis Conserved protein 0.0043 0.0755 0.0755
Loa Loa (eye worm) hypothetical protein 0.0144 0.4726 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0755 0.1597
Mycobacterium tuberculosis Conserved protein 0.0043 0.0755 0.0755
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0755 1
Leishmania major hypothetical protein, conserved 0.0043 0.0755 1
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0755 0.0755
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0755 0.0755
Echinococcus multilocularis carboxylesterase 5A 0.0144 0.4726 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0755 0.1597

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 1 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
Potency (functional) = 1.7783 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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) 35.4813 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

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.