Detailed information for compound 1477279

Basic information

Technical information
  • TDR Targets ID: 1477279
  • Name: 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-t riazol-3-yl]sulfanyl]propanamide
  • MW: 339.415 | Formula: C17H17N5OS
  • H donors: 1 H acceptors: 4 LogP: 2.23 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C(=O)N)Sc1nnc(n1c1ccccc1C)c1cccnc1
  • InChi: 1S/C17H17N5OS/c1-11-6-3-4-8-14(11)22-16(13-7-5-9-19-10-13)20-21-17(22)24-12(2)15(18)23/h3-10,12H,1-2H3,(H2,18,23)
  • InChiKey: OFVXCYZWFYSEOR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[4-(2-methylphenyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
  • 2-[[4-(2-methylphenyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]thio]propanamide
  • 2-[[4-(2-methylphenyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]thio]propionamide
  • SMR000065188
  • T5418068
  • MLS000054685

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Echinococcus multilocularis ornithine aminotransferase 0.0136 0.1036 1
Mycobacterium leprae Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM 0.0136 0.1036 0.1013
Loa Loa (eye worm) pax transcription factor protein 2 0.0713 0.7345 1
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0956 1 1
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0956 1 1
Mycobacterium leprae PROBABLE GLUTAMATE-1-SEMIALDEHYDE 2,1-AMINOMUTASE HEML (GSA) (GLUTAMATE-1-SEMIALDEHYDE AMINOTRANSFERASE) (GSA-AT) 0.0136 0.1036 0.1013
Loa Loa (eye worm) hypothetical protein 0.0043 0.0025 0.0035
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0025 0.0245
Loa Loa (eye worm) hypothetical protein 0.0043 0.0025 0.0035
Mycobacterium ulcerans acetylornithine aminotransferase 0.0136 0.1036 0.1013
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0136 0.1036 0.141
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.2586 0.2567
Mycobacterium ulcerans ornithine aminotransferase RocD1 and RocD2 0.0136 0.1036 0.1013
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0136 0.1036 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0208 0.0283
Mycobacterium ulcerans glutamate-1-semialdehyde aminotransferase 0.0136 0.1036 0.1013
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0956 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0025 0.0035
Echinococcus granulosus Aminotransferase class III 0.0136 0.1036 1
Echinococcus granulosus ornithine aminotransferase 0.0136 0.1036 1
Brugia malayi beta-lactamase family protein 0.0043 0.0025 0.0035
Loa Loa (eye worm) hypothetical protein 0.006 0.0208 0.0283
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0136 0.1036 0.1013
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0136 0.1036 0.5
Mycobacterium tuberculosis Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase) 0.0136 0.1036 0.1013
Plasmodium vivax ornithine aminotransferase, putative 0.0136 0.1036 1
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0136 0.1036 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0025 0.0035
Mycobacterium leprae Probable Acetylornithine aminotransferase ArgD 0.0136 0.1036 0.1013
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0136 0.1036 1
Brugia malayi Pax transcription factor protein 2 0.0713 0.7345 1
Brugia malayi beta-lactamase family protein 0.0043 0.0025 0.0035
Mycobacterium tuberculosis Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at) 0.0136 0.1036 0.1013
Leishmania major hypothetical protein, conserved 0.0043 0.0025 0.5
Mycobacterium tuberculosis Probable aminotransferase 0.0956 1 1
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0136 0.1036 0.1013
Plasmodium falciparum ornithine aminotransferase 0.0136 0.1036 0.5
Mycobacterium ulcerans L-lysine aminotransferase 0.0136 0.1036 0.1013
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0025 0.0245
Brugia malayi beta-lactamase 0.0043 0.0025 0.0035
Loa Loa (eye worm) beta-lactamase 0.0043 0.0025 0.0035
Onchocerca volvulus 0.0713 0.7345 1
Mycobacterium tuberculosis Probable acetylornithine aminotransferase ArgD 0.0136 0.1036 0.1013
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0136 0.1036 0.1013
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0025 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0208 0.0283
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0025 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0025 0.0035
Echinococcus multilocularis ornithine aminotransferase 0.0136 0.1036 1
Mycobacterium ulcerans hypothetical protein 0.0956 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0025 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0208 0.0283
Echinococcus multilocularis Aminotransferase class III 0.0136 0.1036 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0025 0.0035
Loa Loa (eye worm) hypothetical protein 0.0043 0.0025 0.0035
Loa Loa (eye worm) hypothetical protein 0.0043 0.0025 0.0035

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.6234 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 13.1154 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) 13.1154 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

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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