Detailed information for compound 1309082

Basic information

Technical information
  • TDR Targets ID: 1309082
  • Name: [2-(methyl-(phenylmethyl)amino)-2-oxoethyl] 5 -bromopyridine-3-carboxylate
  • MW: 363.206 | Formula: C16H15BrN2O3
  • H donors: 0 H acceptors: 3 LogP: 2.42 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1cncc(c1)C(=O)OCC(=O)N(Cc1ccccc1)C
  • InChi: 1S/C16H15BrN2O3/c1-19(10-12-5-3-2-4-6-12)15(20)11-22-16(21)13-7-14(17)9-18-8-13/h2-9H,10-11H2,1H3
  • InChiKey: PHVJMUMAFQEQRK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-(methyl-(phenylmethyl)amino)-2-oxo-ethyl] 5-bromopyridine-3-carboxylate
  • 5-bromo-3-pyridinecarboxylic acid [2-(methyl-(phenylmethyl)amino)-2-oxoethyl] ester
  • 5-bromonicotinic acid [2-(benzyl-methyl-amino)-2-keto-ethyl] ester
  • Enamine_004399
  • MLS001004830
  • SMR000348386
  • ZINC05505885
  • T0512-0503

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
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
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

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

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 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) 39.8107 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 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

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.

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