Detailed information for compound 1432358

Basic information

Technical information
  • TDR Targets ID: 1432358
  • Name: 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carb oxylic acid
  • MW: 259.324 | Formula: C14H13NO2S
  • H donors: 1 H acceptors: 3 LogP: 3.51 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)c1cccnc1Sc1ccc(c(c1)C)C
  • InChi: 1S/C14H13NO2S/c1-9-5-6-11(8-10(9)2)18-13-12(14(16)17)4-3-7-15-13/h3-8H,1-2H3,(H,16,17)
  • InChiKey: CRLOVVXMPXCXPM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(3,4-dimethylphenyl)thio]-3-pyridinecarboxylic acid
  • 2-[(3,4-dimethylphenyl)thio]nicotinic acid
  • T5311460
  • MLS000416819
  • SMR000241811

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0144 0.0428 0.5
Loa Loa (eye worm) hypothetical protein 0.018 0.0646 0.0228
Leishmania major hypothetical protein, conserved 0.0144 0.0428 1
Plasmodium vivax FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0144 0.0428 0.5
Mycobacterium ulcerans D-amino acid oxidase Aao 0.173 1 1
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial 0.0144 0.0428 0.5
Schistosoma mansoni glycerol-3-phosphate dehydrogenase 0.0144 0.0428 0.0428
Leishmania major hypothetical protein, conserved 0.0144 0.0428 1
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0144 0.0428 0.5
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.173 1 1
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0144 0.0428 0.5
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.1586 0.913 1
Trypanosoma brucei FAD dependent oxidoreductase, putative 0.0144 0.0428 0.5
Echinococcus multilocularis glycerol 3 phosphate dehydrogenase 0.0144 0.0428 0.6621
Mycobacterium ulcerans glycerol-3-phosphate dehydrogenase GlpD2 0.0144 0.0428 0.0428
Toxoplasma gondii hypothetical protein 0.0144 0.0428 1
Trypanosoma cruzi FAD dependent oxidoreductase, putative 0.0144 0.0428 0.5
Schistosoma mansoni fad oxidoreductase 0.0144 0.0428 0.0428
Loa Loa (eye worm) hypothetical protein 0.018 0.0646 0.0228
Trypanosoma brucei electron transfer flavoprotein-ubiquinone oxidoreductase, putative 0.0144 0.0428 0.5
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase, putative 0.0144 0.0428 0.5
Brugia malayi Muscleblind-like protein 0.018 0.0646 1
Toxoplasma gondii FAD-dependent glycerol-3-phosphate dehydrogenase 0.0144 0.0428 1
Plasmodium falciparum FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0144 0.0428 0.5
Echinococcus multilocularis muscleblind protein 0.018 0.0646 1
Entamoeba histolytica anaerobic glycerol-3-phosphate dehydrogenase subunit A, putative 0.0144 0.0428 0.5
Chlamydia trachomatis D-amino acid dehydrogenase 0.0144 0.0428 0.5
Echinococcus multilocularis FAD dependent oxidoreductase domain containing protein 0.0144 0.0428 0.6621
Echinococcus granulosus muscleblind protein 0.018 0.0646 1
Echinococcus granulosus FAD dependent oxidoreductase domain containing protein 0.0144 0.0428 0.6621
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0144 0.0428 0.5
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 20 0.0144 0.0428 0.5
Schistosoma mansoni fad oxidoreductase 0.0144 0.0428 0.0428
Onchocerca volvulus Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog 0.0144 0.0428 0.5
Trypanosoma brucei L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0144 0.0428 0.5
Echinococcus granulosus glycerol 3 phosphate dehydrogenase 0.0144 0.0428 0.6621
Mycobacterium ulcerans thiamine biosynthesis oxidoreductase ThiO 0.0144 0.0428 0.0428
Mycobacterium ulcerans glycerol-3-phosphate dehydrogenase 0.0144 0.0428 0.0428
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0144 0.0428 0.5
Mycobacterium tuberculosis Possible thiamine biosynthesis oxidoreductase ThiO 0.0144 0.0428 0.0469
Echinococcus multilocularis muscleblind protein 1 0.018 0.0646 1
Schistosoma mansoni d-amino acid oxidase 0.173 1 1
Onchocerca volvulus Putative fad oxidoreductase 0.0144 0.0428 0.5
Onchocerca volvulus Dimethylglycine dehydrogenase, mitochondrial homolog 0.0144 0.0428 0.5
Mycobacterium ulcerans D-amino acid oxidase Aao 0.0144 0.0428 0.0428
Giardia lamblia Glycerol-3-phosphate dehydrogenase 0.0144 0.0428 0.5
Schistosoma mansoni NAD dehydrogenase 0.0144 0.0428 0.0428
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0144 0.0428 0.5
Schistosoma mansoni ATP:guanidino kinase (Smc74) 0.0144 0.0428 0.0428
Leishmania major glycerol-3-phosphate dehydrogenase-like protein 0.0144 0.0428 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.005 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 0.3162 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 7.0795 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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 (binding) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Compounds Blocking the Interaction Between CBF-beta and RUNX1 for the Treatment of Acute Myeloid Leukemia. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1484, AID504370, AID504374, AID504375] 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.

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