Detailed information for compound 1366528

Basic information

Technical information
  • TDR Targets ID: 1366528
  • Name: [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-oxo -1H-pyridine-3-carboxylate
  • MW: 280.277 | Formula: C13H16N2O5
  • H donors: 2 H acceptors: 4 LogP: 0.99 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(COC(=O)c1cccnc1O)NCC1CCCO1
  • InChi: 1S/C13H16N2O5/c16-11(15-7-9-3-2-6-19-9)8-20-13(18)10-4-1-5-14-12(10)17/h1,4-5,9H,2-3,6-8H2,(H,14,17)(H,15,16)
  • InChiKey: GTJXSGVJWOCVBK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-oxo-2-(tetrahydrofuran-2-ylmethylamino)ethyl] 2-oxo-1H-pyridine-3-carboxylate
  • 2-oxo-1H-pyridine-3-carboxylic acid [2-oxo-2-(2-tetrahydrofuranylmethylamino)ethyl] ester
  • 2-keto-1H-pyridine-3-carboxylic acid [2-keto-2-(tetrahydrofurfurylamino)ethyl] ester
  • Oprea1_859092
  • T0514-5617
  • MLS000096516
  • SMR000062396

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Inositol monophosphatase 1 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania donovani myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus multilocularis inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative Get druggable targets OG5_126810 All targets in OG5_126810
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium ulcerans extragenic suppressor protein SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania braziliensis myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma congolense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus granulosus inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Entamoeba histolytica myo-inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Leishmania infantum myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum ko:K01092 myo-inositol-1(or 4)-monophosphatase [EC3.1.3.25], putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Brugia malayi Inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
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
Leishmania mexicana myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum expressed 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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
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 myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Neospora caninum hypothetical protein Get druggable targets OG5_126810 All targets in OG5_126810
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) hypothetical protein Inositol monophosphatase 1   277 aa 298 aa 23.8 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 300 aa 22.0 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 307 aa 22.5 %
Trypanosoma cruzi myo-inositol-1 phosphatase, putative Inositol monophosphatase 1   277 aa 284 aa 30.6 %
Schistosoma japonicum ko:K01082 3'(2'), 5'-bisphosphate nucleotidase [EC3.1.3.7], putative Inositol monophosphatase 1   277 aa 275 aa 21.5 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 263 aa 24.0 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 258 aa 21.7 %
Brugia malayi Inositol monophosphatase family protein Inositol monophosphatase 1   277 aa 238 aa 21.8 %
Schistosoma mansoni pap-inositol-14-phosphatase Inositol monophosphatase 1   277 aa 279 aa 22.9 %
Trichomonas vaginalis myo inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 276 aa 21.4 %
Onchocerca volvulus Inositol monophosphatase 1   277 aa 238 aa 22.7 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 306 aa 22.5 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase Inositol monophosphatase 1   277 aa 230 aa 25.2 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase 1 Inositol monophosphatase 1   277 aa 275 aa 22.2 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Trichomonas vaginalis diphosphonucleoside phosphohydrolase, putative Inositol monophosphatase 1   277 aa 263 aa 21.7 %
Trypanosoma brucei inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 27.3 %
Trypanosoma congolense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 28.9 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 268 aa 22.4 %
Onchocerca volvulus Putative trans-2-enoyl-CoA reductase 1, mitochondrial Inositol monophosphatase 1   277 aa 278 aa 23.0 %
Trypanosoma cruzi inositol polyphosphate 1-phosphatase, putative Inositol monophosphatase 1   277 aa 291 aa 23.7 %
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 309 aa 27.8 %
Onchocerca volvulus Putative 28S ribosomal protein S10, mitochondrial Inositol monophosphatase 1   277 aa 271 aa 46.1 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 287 aa 22.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.002 0.0012 0.5
Echinococcus granulosus beta catenin 0.0192 0.1933 0.578
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.0287 0.5
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.002 0.0012 0.0519
Schistosoma mansoni pangolin 0.0066 0.0528 0.1505
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0406 0.0973
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.0287 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0265 0.1315
Brugia malayi jmjC domain containing protein 0.0115 0.1076 0.5355
Loa Loa (eye worm) hypothetical protein 0.0027 0.0088 0.0393
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0336 0.0157
Brugia malayi Helix-loop-helix DNA-binding domain containing protein 0.0146 0.1422 0.7232
Onchocerca volvulus 0.0145 0.1411 0.7226
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0045 0.0287 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0088 0.2747
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0027 0.0088 0.2747
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.0287 0.5
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0027 0.0088 0.2747
Echinococcus granulosus hypothetical protein 0.0307 0.3212 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0088 0.0393
Brugia malayi Armadillo/beta-catenin-like repeat family protein 0.0192 0.1933 1
Echinococcus granulosus inositol monophosphatase 1 0.0045 0.0287 0.0346
Loa Loa (eye worm) hypothetical protein 0.0027 0.0088 0.0393
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.0287 1
Schistosoma mansoni inositol monophosphatase 0.0045 0.0287 0.0456
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0027 0.0088 0.2747
Schistosoma mansoni hypothetical protein 0.0241 0.248 1
Schistosoma mansoni beta-catenin 0.0192 0.1933 0.7621
Echinococcus multilocularis T cell transcription factor 4 long C terminal 0.0066 0.0528 0.0352
Onchocerca volvulus Cirhin homolog 0.0191 0.1919 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0045 0.0287 0.5
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0027 0.0088 0.2747
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.004 0.0235 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0045 0.0287 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0406 0.0228
Echinococcus granulosus pangolin 0.0066 0.0528 0.1142
Brugia malayi HMG box family protein 0.0066 0.0528 0.2386
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0265 0.036
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0265 0.0273
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0265 0.0084
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.1076 0.0911
Loa Loa (eye worm) hypothetical protein 0.006 0.0463 0.2346
Brugia malayi Bromodomain containing protein 0.0035 0.0182 0.0512
Echinococcus granulosus T cell transcription factor 4 long C terminal 0.0066 0.0528 0.1142
Trichomonas vaginalis inositol monophosphatase, putative 0.0045 0.0287 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0406 0.0738
Schistosoma mansoni inositol monophosphatase 0.0045 0.0287 0.0456
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0027 0.0088 0.3733
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0336 0.0508
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0027 0.0088 0.3733
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0406 0.0228
Echinococcus multilocularis inositol monophosphatase 1 0.0045 0.0287 0.0107
Giardia lamblia PHD finger protein 15 0.0035 0.0182 0.5
Loa Loa (eye worm) HMG box family protein 0.0066 0.0528 0.2685
Loa Loa (eye worm) PHD-finger family protein 0.0035 0.0182 0.0884
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0406 0.0738
Loa Loa (eye worm) HMP-2 protein 0.0192 0.1933 1
Plasmodium falciparum phd finger protein, putative 0.0035 0.0182 1
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.004 0.0235 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.1076 0.2951
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0088 0.2747
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0406 0.1723
Mycobacterium ulcerans hypothetical protein 0.0027 0.0088 0.2747
Echinococcus multilocularis beta catenin 0.0192 0.1933 0.1784
Schistosoma mansoni jumonji domain containing protein 0.0092 0.0812 0.2739
Brugia malayi Inositol-1 0.0045 0.0287 0.108
Brugia malayi PHD-finger family protein 0.0035 0.0182 0.0512
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0406 0.0973
Echinococcus multilocularis protein pangolin J 0.0066 0.0528 0.0352
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0182 1
Loa Loa (eye worm) inositol-1 0.0045 0.0287 0.143
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0045 0.0287 1
Loa Loa (eye worm) hypothetical protein 0.0146 0.1422 0.734
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.0601 0.3062
Brugia malayi jmjC domain containing protein 0.0043 0.0265 0.096
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0.0287 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0406 0.0973
Onchocerca volvulus Alhambra homolog 0.0035 0.0182 0.0516
Loa Loa (eye worm) hypothetical protein 0.0035 0.0182 0.0884
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0406 0.2048
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0088 0.2747
Onchocerca volvulus 0.0146 0.1422 0.7288
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0265 0.036
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0.0287 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.7943 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.1475 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) 11.2202 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] 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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