Detailed information for compound 1385211

Basic information

Technical information
  • TDR Targets ID: 1385211
  • Name: pyridin-3-yl 3,4,5-trimethoxybenzoate hydroch loride
  • MW: 325.744 | Formula: C15H16ClNO5
  • H donors: 0 H acceptors: 2 LogP: 2.98 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1OC)OC)C(=O)Oc1cccnc1.Cl
  • InChi: 1S/C15H15NO5.ClH/c1-18-12-7-10(8-13(19-2)14(12)20-3)15(17)21-11-5-4-6-16-9-11;/h4-9H,1-3H3;1H
  • InChiKey: MHNJVMXFYNEVSZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-pyridyl 3,4,5-trimethoxybenzoate hydrochloride
  • 3,4,5-trimethoxybenzoic acid 3-pyridyl ester hydrochloride
  • MLS001195217
  • SMR000503052

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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 multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs 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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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
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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 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
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
Entamoeba histolytica cysteinyl-tRNA synthetase, putative 0.0039 0.0114 1
Echinococcus multilocularis geminin 0.0168 0.0591 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0037 0.037
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0026 0.0178
Giardia lamblia Cysteinyl-tRNA synthetase 0.0039 0.0114 1
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0026 0.0158
Loa Loa (eye worm) hypothetical protein 0.0034 0.0093 0.1136
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.2702 1 1
Trypanosoma brucei transcription factor BTF3, putative 0.0035 0.0096 0.8239
Loa Loa (eye worm) ICD-1 protein 0.0035 0.0096 0.1176
Loa Loa (eye worm) hypothetical protein 0.0049 0.0151 0.1844
Trichomonas vaginalis conserved hypothetical protein 0.0035 0.0096 0.7694
Loa Loa (eye worm) hypothetical protein 0.0039 0.0114 0.1393
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0173 0.2604
Echinococcus granulosus GPCR family 2 0.0016 0.0026 0.0176
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0039 0.0114 0.1564
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0173 0.1983
Schistosoma mansoni hypothetical protein 0.0034 0.0093 0.1191
Schistosoma mansoni intermediate filament proteins 0.0027 0.0067 0.0728
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0093 0.0993
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0026 0.016
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0037 0.1253
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0173 0.2735
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0026 0.1272
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0026 0.0176
Trypanosoma brucei cysteinyl-tRNA synthetase, putative 0.0039 0.0114 1
Echinococcus granulosus leucyl tRNA synthetase 0.0039 0.0114 0.1713
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0101 0.0343 0.5698
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0016 0.0026 0.1272
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0201 0.3096
Schistosoma mansoni ap endonuclease 0.0019 0.0037 0.0197
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0173 0.2604
Schistosoma mansoni retinoic acid receptor RXR 0.0105 0.0358 0.5882
Echinococcus granulosus cysteinyl tRNA synthetase 0.0039 0.0114 0.1713
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0037 0.0024
Echinococcus multilocularis cysteinyl tRNA synthetase 0.0039 0.0114 0.1713
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0151 0.1844
Echinococcus multilocularis lamin 0.0027 0.0067 0.0892
Leishmania major cysteinyl-tRNA synthetase, putative 0.0039 0.0114 1
Schistosoma mansoni transcription factor btf3 0.0035 0.0096 0.1249
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0201 0.3096
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0173 0.2735
Echinococcus multilocularis tar DNA binding protein 0.0063 0.0201 0.3217
Loa Loa (eye worm) CYP4Cod1 0.0012 0.0013 0.0159
Schistosoma mansoni hypothetical protein 0.0168 0.0591 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0173 0.2735
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0037 0.037
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0037 0.0011
Mycobacterium tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 0.2702 1 1
Leishmania major basic transcription factor 3a, putative 0.0035 0.0096 0.8239
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0067 0.0817
Schistosoma mansoni lamin 0.0027 0.0067 0.0728
Plasmodium falciparum basic transcription factor 3b, putative 0.0035 0.0096 0.7982
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.0026 0.0178
Echinococcus granulosus transcription factor btf3 0.0035 0.0096 0.1403
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0039 0.0114 0.1564
Loa Loa (eye worm) cysteinyl tRNA synthetase 1 0.0039 0.0114 0.1393
Echinococcus granulosus geminin 0.0168 0.0591 1
Trichomonas vaginalis conserved hypothetical protein 0.0035 0.0096 0.7694
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0229 0.0819 1
Brugia malayi follicle stimulating hormone receptor 0.0229 0.0819 1
Brugia malayi cysteinyl tRNA synthetase protein 1 0.0039 0.0114 0.1254
Loa Loa (eye worm) cytochrome P450 family protein 0.0012 0.0013 0.0159
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0037 0.0297
Trypanosoma cruzi transcription factor btf3, putative 0.0035 0.0096 0.8239
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0067 0.0817
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0026 0.1272
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0026 0.0176
Brugia malayi TAR-binding protein 0.0063 0.0201 0.2328
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0037 0.2365
Chlamydia trachomatis cysteine--tRNA ligase 0.0039 0.0114 0.5
Toxoplasma gondii NAC domain-containing protein 0.0035 0.0096 0.7982
Echinococcus granulosus tar DNA binding protein 0.0063 0.0201 0.3217
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0151 0.1712
Trichomonas vaginalis conserved hypothetical protein 0.0035 0.0096 0.7694
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0026 0.0316
Loa Loa (eye worm) hypothetical protein 0.0012 0.0014 0.0169
Loa Loa (eye worm) RNA binding protein 0.0063 0.0201 0.2449
Loa Loa (eye worm) hypothetical protein 0.0016 0.0026 0.0315
Toxoplasma gondii cysteine-tRNA synthetase (CysRS) 0.0039 0.0114 1
Trichomonas vaginalis cysteinyl-tRNA synthetase, putative 0.0039 0.0114 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0014 0.0169
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0173 0.2604
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0037 0.2365
Echinococcus granulosus lamin dm0 0.0027 0.0067 0.0892
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.0026 0.0002
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0201 0.3096
Echinococcus granulosus intermediate filament protein 0.0027 0.0067 0.0892
Echinococcus multilocularis musashi 0.0027 0.0067 0.0892
Echinococcus multilocularis transcription factor btf3 0.0035 0.0096 0.1403
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0037 0.2365
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0067 0.0669
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.0201 0.2449
Schistosoma mansoni ap endonuclease 0.0019 0.0037 0.0197
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0037 0.2365
Brugia malayi intermediate filament protein 0.0027 0.0067 0.0669
Echinococcus multilocularis GPCR, family 2 0.0016 0.0026 0.0176
Loa Loa (eye worm) hypothetical protein 0.0026 0.0065 0.0795
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0026 0.0178
Loa Loa (eye worm) TAR-binding protein 0.0063 0.0201 0.2449
Brugia malayi cytoplasmic intermediate filament protein 0.0014 0.0021 0.0098
Loa Loa (eye worm) cytochrome P450 family protein 0.0012 0.0013 0.0159
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0173 0.2111
Loa Loa (eye worm) hypothetical protein 0.0027 0.0067 0.0817
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0039 0.0114 1
Echinococcus granulosus lamin 0.0027 0.0067 0.0892
Loa Loa (eye worm) hypothetical protein 0.0013 0.0016 0.0191
Toxoplasma gondii exonuclease III APE 0.0019 0.0037 0.1253
Plasmodium falciparum cysteine--tRNA ligase 0.0039 0.0114 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0026 0.0178
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0037 0.0451
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0026 0.1272
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0026 0.0176
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0026 0.0315
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.0039 0.0114 0.0101
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0201 0.3096
Entamoeba histolytica transcription factor BTF3, putative 0.0035 0.0096 0.7694
Treponema pallidum cysteinyl-tRNA synthetase 0.0039 0.0114 1
Plasmodium vivax basic transcription factor 3b, putative 0.0035 0.0096 0.7982
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0105 0.0358 0.5954
Brugia malayi beta-NAC-like protein 0.0035 0.0096 0.1033
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0021 0.0255
Echinococcus multilocularis lamin dm0 0.0027 0.0067 0.0892
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0037 0.1253
Schistosoma mansoni hypothetical protein 0.0168 0.0591 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0016 0.0026 0.1272
Brugia malayi RNA binding protein 0.0063 0.0201 0.2328
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0039 0.0114 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0173 0.2735
Wolbachia endosymbiont of Brugia malayi cysteinyl-tRNA synthetase 0.0039 0.0114 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0151 0.1712
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.0201 0.2328
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.0026 0.0178
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0026 0.0176
Entamoeba histolytica hypothetical protein 0.0035 0.0096 0.7694
Trypanosoma cruzi transcription factor btf3, putative 0.0035 0.0096 0.8239
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0026 0.0178
Plasmodium vivax cysteine--tRNA ligase, putative 0.0039 0.0114 1
Plasmodium falciparum cysteine--tRNA ligase 0.0039 0.0114 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0201 0.3096
Schistosoma mansoni lamin 0.0027 0.0067 0.0728
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0026 0.0158
Onchocerca volvulus 0.0039 0.0114 1
Brugia malayi isocitrate dehydrogenase 0.0016 0.0026 0.016

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 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) 89.1251 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.