Detailed information for compound 1473193

Basic information

Technical information
  • TDR Targets ID: 1473193
  • Name: ethyl 2,6-dimethyl-4-(4-phenylpiperazin-1-yl) pyridine-3-carboxylate; oxalic acid
  • MW: 429.466 | Formula: C22H27N3O6
  • H donors: 2 H acceptors: 6 LogP: 3.34 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(=O)O.CCOC(=O)c1c(C)nc(cc1N1CCN(CC1)c1ccccc1)C
  • InChi: 1S/C20H25N3O2.C2H2O4/c1-4-25-20(24)19-16(3)21-15(2)14-18(19)23-12-10-22(11-13-23)17-8-6-5-7-9-17;3-1(4)2(5)6/h5-9,14H,4,10-13H2,1-3H3;(H,3,4)(H,5,6)
  • InChiKey: IHWQYEPZJNONSV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2,6-dimethyl-4-(4-phenyl-1-piperazinyl)-3-pyridinecarboxylic acid ethyl ester; oxalic acid
  • 2,6-dimethyl-4-(4-phenylpiperazin-1-yl)nicotinic acid ethyl ester; oxalic acid
  • ethanedioic acid; ethyl 2,6-dimethyl-4-(4-phenylpiperazin-1-yl)pyridine-3-carboxylate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens chromobox homolog 1 Starlite/ChEMBL No references
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Chromobox protein homolog 5, putative Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Onchocerca volvulus Heterochromatin protein 1 homolog Get druggable targets OG5_129545 All targets in OG5_129545
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Onchocerca volvulus Get druggable targets OG5_129545 All targets in OG5_129545
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Theileria parva hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0178 0.0573 0.0565
Loa Loa (eye worm) hypothetical protein 0.0178 0.0573 0.0573
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.134 1
Echinococcus multilocularis nmda type glutamate receptor 0.0178 0.0573 0.0565
Loa Loa (eye worm) glutamate receptor 0.1891 0.8084 0.8084
Loa Loa (eye worm) RGC/RGC protein kinase 0.0178 0.0573 0.0573
Brugia malayi hypothetical protein 0.0178 0.0573 0.0709
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.134 1
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0307 0.1139 0.1409
Brugia malayi Metabotropic glutamate receptor precursor. 0.1891 0.8084 1
Loa Loa (eye worm) hypothetical protein 0.0178 0.0573 0.0573
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0178 0.0573 0.0565
Loa Loa (eye worm) hypothetical protein 0.2328 1 1
Loa Loa (eye worm) glutamate receptor 0.0744 0.3055 0.3055
Echinococcus granulosus glutamate receptor 2 0.0178 0.0573 0.0565
Treponema pallidum fructose-bisphosphate aldolase 0.0353 0.134 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0178 0.0573 0.0565
Onchocerca volvulus Poor gastrulation protein homolog 0.0307 0.1139 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.0112 0.0112
Brugia malayi Heterochromatin protein 1 0.0084 0.0162 0.02
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.0162 0.0162
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0162 0.1209
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0162 0.1209
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.134 1
Echinococcus multilocularis metabotropic glutamate receptor 2 0.1584 0.6738 0.6736
Echinococcus multilocularis tyrosine kinase 0.0178 0.0573 0.0565
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0178 0.0573 0.0565
Loa Loa (eye worm) metabotropic glutamate receptor 8 0.0178 0.0573 0.0573
Schistosoma mansoni tyrosine kinase 0.0178 0.0573 0.0453
Brugia malayi Guanylyl cyclase protein 23 0.0178 0.0573 0.0709
Loa Loa (eye worm) hypothetical protein 0.006 0.0058 0.0058
Schistosoma mansoni hypothetical protein 0.0307 0.1139 0.1078
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.0549 0.5
Schistosoma mansoni metabotropic glutamate receptor 0.0922 0.3834 0.4054
Schistosoma mansoni jumonji domain containing protein 0.0092 0.0195 0.0036
Loa Loa (eye worm) hypothetical protein 0.0178 0.0573 0.0573
Echinococcus granulosus GPCR family 3 C terminal 0.0307 0.1139 0.1132
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.134 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0178 0.0573 0.0565
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.0299 0.0291
Echinococcus multilocularis GPCR, family 3, C terminal 0.0307 0.1139 0.1132
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.134 1
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0178 0.0573 0.0565
Brugia malayi jmjC domain containing protein 0.0115 0.0299 0.037
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.134 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.134 1
Echinococcus granulosus chromobox protein 1 0.0084 0.0162 0.0154
Echinococcus granulosus atrial natriuretic peptide receptor 0.0178 0.0573 0.0565
Leishmania major extracellular receptor, putative 0.0178 0.0573 0.5
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0485 0.1919 0.1919
Echinococcus multilocularis chromobox protein 1 0.0084 0.0162 0.0154
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0178 0.0573 0.0709
Echinococcus granulosus chromobox protein 1 0.0084 0.0162 0.0154
Schistosoma mansoni metabotropic glutamate receptor 0.1584 0.6738 0.726
Schistosoma mansoni protein kinase 0.0178 0.0573 0.0453
Loa Loa (eye worm) hypothetical protein 0.0178 0.0573 0.0573
Echinococcus multilocularis glutamate receptor 2 0.0178 0.0573 0.0565
Echinococcus granulosus glutamate receptor 2 0.0178 0.0573 0.0565
Brugia malayi metabotropic glutamate receptor type 2 0.0922 0.3834 0.4743
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.134 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.2151 0.922 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.134 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 0.134 0.5
Echinococcus granulosus receptor type guanylyl cyclase 0.0178 0.0573 0.0565
Echinococcus multilocularis receptor type guanylyl cyclase 0.0178 0.0573 0.0565
Echinococcus multilocularis atrial natriuretic peptide receptor 0.0178 0.0573 0.0565
Echinococcus multilocularis chromobox protein 1 0.0084 0.0162 0.0154
Onchocerca volvulus 0.0178 0.0573 0.5029
Echinococcus granulosus metabotropic glutamate receptor 2 0.1584 0.6738 0.6736
Echinococcus multilocularis glutamate receptor 2 0.0178 0.0573 0.0565
Loa Loa (eye worm) hypothetical protein 0.0485 0.1919 0.1919
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0178 0.0573 0.0565
Trypanosoma cruzi extracellular receptor, putative 0.0178 0.0573 0.5
Loa Loa (eye worm) hypothetical protein 0.0307 0.1139 0.1139
Brugia malayi Receptor family ligand binding region containing protein 0.0485 0.1919 0.2373
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.1011 1
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0307 0.1139 1
Loa Loa (eye worm) hypothetical protein 0.0178 0.0573 0.0573
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0016 0.0117
Schistosoma mansoni glutamate receptor NMDA 0.0178 0.0573 0.0453
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.134 1
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0178 0.0573 0.0565
Loa Loa (eye worm) RGC/RGC protein kinase 0.0178 0.0573 0.0573
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0016 0.0117
Onchocerca volvulus Atrial natriuretic peptide receptor 3 homolog 0.0178 0.0573 0.5029
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.0299 0.0291
Echinococcus granulosus nmda type glutamate receptor 0.0178 0.0573 0.0565
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.1714 0.7305 0.9036
Loa Loa (eye worm) hypothetical protein 0.0178 0.0573 0.0573
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.0016 0.0138
Echinococcus multilocularis metabotropic glutamate receptor 5 0.2328 1 1
Onchocerca volvulus 0.0178 0.0573 0.5029
Loa Loa (eye worm) RGC/RGC protein kinase 0.0178 0.0573 0.0573
Schistosoma mansoni tyrosine kinase 0.0178 0.0573 0.0453
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.0549 0.5
Brugia malayi Receptor family ligand binding region containing protein 0.0178 0.0573 0.0709
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0485 0.1919 0.1919
Echinococcus granulosus tyrosine kinase 0.0178 0.0573 0.0565
Loa Loa (eye worm) hypothetical protein 0.0178 0.0573 0.0573

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 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) 10.4179 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
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) 14.1254 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
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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