Detailed information for compound 1328820

Basic information

Technical information
  • TDR Targets ID: 1328820
  • Name: [2-oxo-2-(phenylmethylamino)ethyl] 5-bromopyr idine-3-carboxylate
  • MW: 349.179 | Formula: C15H13BrN2O3
  • H donors: 1 H acceptors: 3 LogP: 2.24 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NCc1ccccc1)COC(=O)c1cncc(c1)Br
  • InChi: 1S/C15H13BrN2O3/c16-13-6-12(8-17-9-13)15(20)21-10-14(19)18-7-11-4-2-1-3-5-11/h1-6,8-9H,7,10H2,(H,18,19)
  • InChiKey: OODFAKCYZJYFEG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-bromo-3-pyridinecarboxylic acid [2-oxo-2-(phenylmethylamino)ethyl] ester
  • 5-bromonicotinic acid [2-(benzylamino)-2-keto-ethyl] ester
  • MLS001006921
  • SMR000349792
  • IDI1_007071
  • T0508-6519
  • ZINC03234992
  • Oprea1_670069
  • Enamine_002724

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Inositol monophosphatase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum myo-inositol-1(or 4)-monophosphatase 1, 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
Leishmania braziliensis myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis inositol monophosphatase, 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
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase 1, 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 Inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 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
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 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
Trypanosoma congolense inositol-1(or 4)-monophosphatase 1, 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
Entamoeba histolytica myo-inositol monophosphatase, putative 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
Echinococcus granulosus inositol monophosphatase 1 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
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania mexicana 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
Mycobacterium ulcerans extragenic suppressor protein SuhB 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 mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, 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
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 %
Schistosoma mansoni pap-inositol-14-phosphatase Inositol monophosphatase 1   277 aa 279 aa 22.9 %
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 309 aa 27.8 %
Brugia malayi Inositol monophosphatase family protein Inositol monophosphatase 1   277 aa 238 aa 21.8 %
Trichomonas vaginalis myo inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 276 aa 21.4 %
Loa Loa (eye worm) hypothetical protein Inositol monophosphatase 1   277 aa 298 aa 23.8 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 268 aa 22.4 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 263 aa 24.0 %
Onchocerca volvulus Putative 28S ribosomal protein S10, mitochondrial Inositol monophosphatase 1   277 aa 271 aa 46.1 %
Trypanosoma cruzi inositol polyphosphate 1-phosphatase, putative Inositol monophosphatase 1   277 aa 291 aa 23.7 %
Onchocerca volvulus Putative trans-2-enoyl-CoA reductase 1, mitochondrial Inositol monophosphatase 1   277 aa 278 aa 23.0 %
Trypanosoma congolense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 28.9 %
Trypanosoma brucei inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 27.3 %
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 306 aa 22.5 %
Schistosoma japonicum ko:K01082 3'(2'), 5'-bisphosphate nucleotidase [EC3.1.3.7], putative Inositol monophosphatase 1   277 aa 275 aa 21.5 %
Trypanosoma cruzi myo-inositol-1 phosphatase, putative Inositol monophosphatase 1   277 aa 284 aa 30.6 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase Inositol monophosphatase 1   277 aa 230 aa 25.2 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 258 aa 21.7 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 287 aa 22.3 %
Trichomonas vaginalis diphosphonucleoside phosphohydrolase, putative Inositol monophosphatase 1   277 aa 263 aa 21.7 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase 1 Inositol monophosphatase 1   277 aa 275 aa 22.2 %
Onchocerca volvulus Inositol monophosphatase 1   277 aa 238 aa 22.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0045 0 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.0586 0.7776 0.7776
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.0458 0.0589
Brugia malayi RNA binding protein 0.0076 0.0458 0.0589
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.0458 0.0589
Trypanosoma cruzi fatty acid desaturase, putative 0.0155 0.1583 0.1583
Echinococcus granulosus tar DNA binding protein 0.0076 0.0458 0.2893
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0155 0.1583 1
Brugia malayi TAR-binding protein 0.0076 0.0458 0.0589
Mycobacterium ulcerans electron transfer protein FdxB 0.0155 0.1583 1
Brugia malayi acyl-CoA desaturase 0.0586 0.7776 1
Trypanosoma brucei sphingolipid delta 4 desaturase, putative 0.0155 0.1583 0.1583
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0155 0.1583 0.1583
Mycobacterium tuberculosis Probable conserved membrane protein 0.0155 0.1583 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0458 0.2893
Trypanosoma cruzi fatty acid desaturase, putative 0.0155 0.1583 0.1583
Trichomonas vaginalis inositol monophosphatase, putative 0.0045 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0458 0.2893
Leishmania major delta-12 fatty acid desaturase 0.0155 0.1583 0.1583
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0155 0.1583 1
Leishmania major delta-5 fatty acid desaturase 0.0155 0.1583 0.1583
Mycobacterium ulcerans hypothetical protein 0.0155 0.1583 1
Loa Loa (eye worm) fatty acid desaturase 0.0155 0.1583 0.2036
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0153 0.0196
Loa Loa (eye worm) TAR-binding protein 0.0076 0.0458 0.0589
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0155 0.1583 0.1583
Onchocerca volvulus 0.0741 1 1
Loa Loa (eye worm) hypothetical protein 0.0155 0.1583 0.2036
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0153 0.0196
Echinococcus multilocularis tar DNA binding protein 0.0076 0.0458 0.2893
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0153 0.0965
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0155 0.1583 0.1583
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0155 0.1583 0.5
Loa Loa (eye worm) FAT-3 protein 0.0155 0.1583 0.2036
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0153 0.0965
Echinococcus granulosus sodium channel protein 0.0075 0.0443 0.2799
Mycobacterium ulcerans hypothetical protein 0.0155 0.1583 1
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0155 0.1583 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0458 0.2893
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0153 0.0965
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0155 0.1583 1
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0075 0.0443 0.2799
Trypanosoma cruzi fatty acid desaturase, putative 0.0586 0.7776 0.7776
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0155 0.1583 0.1583
Leishmania major fatty-acid desaturase, putative 0.0741 1 1
Trypanosoma brucei fatty acid desaturase, putative 0.0741 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0458 0.2893
Trypanosoma brucei delta-4 fatty acid desaturase 0.0155 0.1583 0.1583
Loa Loa (eye worm) fatty acid desaturase 0.0155 0.1583 0.2036
Brugia malayi Fatty acid desaturase family protein 0.0155 0.1583 0.2036
Echinococcus granulosus Fatty acid desaturase type 1 0.0155 0.1583 1
Plasmodium falciparum stearoyl-CoA desaturase 0.0586 0.7776 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0458 0.2893
Trypanosoma cruzi sphingolipid delta 4 desaturase, putative 0.0155 0.1583 0.1583
Trypanosoma brucei cytochrome b5-dependent oleate desaturase 0.0155 0.1583 0.1583
Onchocerca volvulus 0.0741 1 1
Leishmania major fatty acid desaturase, putative 0.0155 0.1583 0.1583
Trypanosoma cruzi fatty acid desaturase, putative 0.0741 1 1
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0155 0.1583 1
Leishmania major delta-4 fatty acid desaturase 0.0155 0.1583 0.1583
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0155 0.1583 0.1583
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0153 0.0965
Echinococcus multilocularis sodium channel protein 0.0075 0.0443 0.2799
Loa Loa (eye worm) RNA binding protein 0.0076 0.0458 0.0589
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0155 0.1583 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0 0.5
Trypanosoma brucei delta-6 fatty acid desaturase, putative 0.0155 0.1583 0.1583
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0153 0.0965
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0153 0.0965
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0155 0.1583 1
Trypanosoma cruzi cytochrome b5-dependent oleate desaturase 0.0155 0.1583 0.1583
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0153 0.0965
Schistosoma mansoni fatty acid desaturase 0.0155 0.1583 1
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0155 0.1583 1
Loa Loa (eye worm) acyl-CoA desaturase 0.0586 0.7776 1
Leishmania major delta-6 fatty acid desaturase 0.0155 0.1583 0.1583
Leishmania major fatty acid desaturase, putative 0.0155 0.1583 0.1583
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0155 0.1583 1
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0155 0.1583 1
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0586 0.7776 0.5
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0075 0.0443 0.0443
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0155 0.1583 0.1583
Brugia malayi Fatty acid desaturase family protein 0.0155 0.1583 0.2036
Brugia malayi Delta5 fatty acid desaturase 0.0155 0.1583 0.2036
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0045 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] ChEMBL. No reference
Potency (functional) 7.3753 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) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] 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
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) 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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