Detailed information for compound 1204404

Basic information

Technical information
  • TDR Targets ID: 1204404
  • Name: (2,3-dimethylphenyl) pyridine-4-carboxylate
  • MW: 227.259 | Formula: C14H13NO2
  • H donors: 0 H acceptors: 2 LogP: 2.99 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccncc1)Oc1cccc(c1C)C
  • InChi: 1S/C14H13NO2/c1-10-4-3-5-13(11(10)2)17-14(16)12-6-8-15-9-7-12/h3-9H,1-2H3
  • InChiKey: MTNVEZQLODCNBV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-pyridinecarboxylic acid (2,3-dimethylphenyl) ester
  • isonicotinic acid (2,3-dimethylphenyl) ester
  • AN-652/42191130
  • ZINC00363992
  • MLS000550142
  • SMR000115315
  • 2,3-dimethylphenyl isonicotinate

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis glucosylceramidase, putative 0.0266 0.8692 0.9996
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0297 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0266 0.8692 0.9996
Schistosoma mansoni glutaminase 0.0266 0.8693 1
Brugia malayi glutaminase DH11.1 0.0266 0.8693 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.0262 0.0302
Loa Loa (eye worm) glutaminase 0.0266 0.8693 1
Trichomonas vaginalis glucosylceramidase, putative 0.0266 0.8692 0.9996
Mycobacterium ulcerans glutaminase 0.0266 0.8693 1
Echinococcus multilocularis geminin 0.0165 0.4499 0.7747
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0138 0.3371 0.3878
Schistosoma mansoni hypothetical protein 0.0103 0.1939 0.223
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0138 0.3371 0.5685
Trichomonas vaginalis glucosylceramidase, putative 0.0266 0.8692 0.9996
Trichomonas vaginalis glucosylceramidase, putative 0.0184 0.5288 0.1027
Brugia malayi latrophilin 2 splice variant baaae 0.0103 0.1939 0.223
Trichomonas vaginalis glutaminase, putative 0.0266 0.8693 1
Loa Loa (eye worm) hypothetical protein 0.0103 0.1939 0.223
Echinococcus multilocularis Tolloid protein 1 0.0194 0.5731 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0138 0.3371 0.5685
Brugia malayi Calcitonin receptor-like protein seb-1 0.0151 0.392 0.4509
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0138 0.3371 0.5685
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0297 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0297 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0138 0.3371 0.3878
Toxoplasma gondii calcium binding egf domain-containing protein 0.0063 0.0262 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0184 0.5288 0.1027
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0138 0.3371 0.3878
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0194 0.5731 0.6593
Loa Loa (eye worm) hypothetical protein 0.0186 0.5403 0.6215
Schistosoma mansoni hypothetical protein 0.0165 0.4499 0.5175
Loa Loa (eye worm) AStacin protease 0.0122 0.2706 0.3112
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0138 0.3371 0.3878
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0194 0.5731 0.6593
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0138 0.3371 0.5685
Mycobacterium tuberculosis Conserved hypothetical protein 0.0157 0.4159 0.5
Brugia malayi Calcium binding EGF domain containing protein 0.0063 0.0262 0.0302
Schistosoma mansoni hypothetical protein 0.0165 0.4499 0.5175
Trichomonas vaginalis glucosylceramidase, putative 0.0266 0.8692 0.9996
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0138 0.3371 0.3878
Echinococcus granulosus Tolloid protein 1 0.0194 0.5731 1
Loa Loa (eye worm) hypothetical protein 0.0151 0.392 0.4509
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0266 0.8692 0.9998
Brugia malayi Fibulin-1 precursor 0.0063 0.0262 0.0302
Onchocerca volvulus Glucosylceramidase homolog 0.0174 0.4898 1
Trichomonas vaginalis glucosylceramidase, putative 0.0266 0.8692 0.9996
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0266 0.8692 0.9998
Echinococcus granulosus geminin 0.0165 0.4499 0.7747
Toxoplasma gondii calcium binding egf domain-containing protein 0.0063 0.0262 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0151 0.392 0.4509
Loa Loa (eye worm) glutaminase 2 0.0266 0.8693 1
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0063 0.0262 0.0302
Loa Loa (eye worm) hypothetical protein 0.0079 0.0947 0.1089
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0151 0.392 0.4509

Activities

Activity type Activity value Assay description Source 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) 25.1189 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) = 63.0957 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 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

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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