Detailed information for compound 1407128

Basic information

Technical information
  • TDR Targets ID: 1407128
  • Name: N'-(4-methylbenzoyl)-2-[(3-nitrophenyl)methyl sulfanyl]pyridine-3-carbohydrazide
  • MW: 422.457 | Formula: C21H18N4O4S
  • H donors: 2 H acceptors: 5 LogP: 3.83 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)C(=O)NNC(=O)c1cccnc1SCc1cccc(c1)[N+](=O)[O-]
  • InChi: 1S/C21H18N4O4S/c1-14-7-9-16(10-8-14)19(26)23-24-20(27)18-6-3-11-22-21(18)30-13-15-4-2-5-17(12-15)25(28)29/h2-12H,13H2,1H3,(H,23,26)(H,24,27)
  • InChiKey: ZAEGQRFYIJTNPD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N'-[(4-methylphenyl)-oxomethyl]-2-[(3-nitrophenyl)methylthio]-3-pyridinecarbohydrazide
  • N'-(4-methylbenzoyl)-2-[(3-nitrobenzyl)thio]nicotinohydrazide
  • N'-(4-methylphenyl)carbonyl-2-[(3-nitrophenyl)methylsulfanyl]pyridine-3-carbohydrazide
  • MLS000583857
  • SMR000206843

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
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 Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.1178 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.5724 0.9039
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1178 0.5
Loa Loa (eye worm) beta-lactamase 0.0043 0.1178 0.1859
Mycobacterium ulcerans lipase LipD 0.0043 0.1178 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1178 0.5
Brugia malayi beta-lactamase family protein 0.0043 0.1178 0.1859
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1178 0.5
Trichomonas vaginalis esterase, putative 0.0043 0.1178 0.5
Leishmania major hypothetical protein, conserved 0.0043 0.1178 0.5
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.1178 0.1859
Loa Loa (eye worm) hypothetical protein 0.018 0.6333 1
Echinococcus granulosus muscleblind protein 0.018 0.6333 1
Mycobacterium leprae conserved hypothetical protein 0.0043 0.1178 0.5
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.5265 0.8314
Loa Loa (eye worm) hypothetical protein 0.0043 0.1178 0.1859
Loa Loa (eye worm) hypothetical protein 0.0043 0.1178 0.1859
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1178 0.2057
Onchocerca volvulus 0.0043 0.1178 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.1178 0.1859
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1178 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.1178 0.1859
Loa Loa (eye worm) hypothetical protein 0.0043 0.1178 0.1859
Onchocerca volvulus 0.0043 0.1178 1
Brugia malayi Muscleblind-like protein 0.018 0.6333 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.1178 0.1859
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1178 0.5
Schistosoma mansoni thyroid hormone receptor 0.0164 0.5724 1
Toxoplasma gondii ABC1 family protein 0.0043 0.1178 0.5
Mycobacterium ulcerans beta-lactamase 0.0043 0.1178 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1178 0.2057
Loa Loa (eye worm) hypothetical protein 0.018 0.6333 1
Mycobacterium leprae Probable lipase LipE 0.0043 0.1178 0.5
Brugia malayi beta-lactamase family protein 0.0043 0.1178 0.1859
Echinococcus multilocularis muscleblind protein 1 0.018 0.6333 1
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.1178 0.5
Mycobacterium ulcerans hypothetical protein 0.0043 0.1178 0.5
Onchocerca volvulus 0.0043 0.1178 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.1178 0.1859
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.5265 0.8314
Schistosoma mansoni hypothetical protein 0.0152 0.5265 0.9197
Echinococcus multilocularis muscleblind protein 0.018 0.6333 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1178 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1178 0.5
Brugia malayi beta-lactamase 0.0043 0.1178 0.1859
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.1178 0.1859
Loa Loa (eye worm) hypothetical protein 0.0043 0.1178 0.1859
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.1178 0.5
Plasmodium vivax hypothetical protein, conserved 0.0043 0.1178 0.5
Schistosoma mansoni thyroid hormone receptor 0.0164 0.5724 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0001 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.7783 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 (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) 89.1251 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: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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