Detailed information for compound 1343738

Basic information

Technical information
  • TDR Targets ID: 1343738
  • Name: (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-( 3-nitrophenyl)methanone
  • MW: 353.395 | Formula: C18H15N3O3S
  • H donors: 0 H acceptors: 4 LogP: 4.47 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1nn(c(c1Sc1ccccc1)C)C(=O)c1cccc(c1)[N+](=O)[O-]
  • InChi: 1S/C18H15N3O3S/c1-12-17(25-16-9-4-3-5-10-16)13(2)20(19-12)18(22)14-7-6-8-15(11-14)21(23)24/h3-11H,1-2H3
  • InChiKey: NBJSNDDCBONXFS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3,5-dimethyl-4-phenylsulfanyl-pyrazol-1-yl)-(3-nitrophenyl)methanone
  • [3,5-dimethyl-4-(phenylthio)-1-pyrazolyl]-(3-nitrophenyl)methanone
  • [3,5-dimethyl-4-(phenylthio)pyrazol-1-yl]-(3-nitrophenyl)methanone
  • MLS000562324
  • SMR000175261
  • (3,5-Dimethyl-4-phenylsulfanyl-pyrazol-1-yl)-(3-nitro-phenyl)-methanone
  • BAS 00502447
  • ZINC00655694
  • AG-690/36956058
  • ST5232682

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Mus musculus transient receptor potential cation channel, subfamily C, member 4 Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens chromobox homolog 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum ko:K05328 transient receptor potential cation channel, subfamily C,, putative Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Transient-receptor-potential like protein Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis transient receptor potential ion channel A Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus transient receptor potential gamma protein Get druggable targets OG5_128782 All targets in OG5_128782
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni transient receptor potential channel 4 Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus granulosus transient receptor potential ion channel A Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum ko:K05328 transient receptor potential cation channel, subfamily C,, putative Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis TRP (transient receptor potential) channel Get druggable targets OG5_128782 All targets in OG5_128782
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum Chromobox protein homolog 5, putative Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis transient receptor potential gamma protein Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Transient receptor potential-gamma protein, putative Get druggable targets OG5_128782 All targets in OG5_128782
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Heterochromatin protein 1 homolog Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Short transient receptor potential channel 5, putative Get druggable targets OG5_128782 All targets in OG5_128782
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus TRP transient receptor potential channel Get druggable targets OG5_128782 All targets in OG5_128782
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Short transient receptor potential channel 5, putative Get druggable targets OG5_128782 All targets in OG5_128782
Theileria parva hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni transient receptor potential channel Get druggable targets OG5_128782 All targets in OG5_128782
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis short transient receptor potential channel 6 transient receptor potential cation channel, subfamily C, member 4 890 aa 799 aa 31.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.004 0.1437 0.1365
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.044 1
Schistosoma mansoni transient receptor potential channel 0.0078 0.374 0.5774
Schistosoma mansoni transient receptor potential channel 0.0078 0.374 0.5774
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.044 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.1054 0.1658
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.044 0.5
Brugia malayi Heterochromatin protein 1 0.0084 0.4142 0.4093
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.044 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Trichomonas vaginalis chromobox protein, putative 0.0084 0.4142 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.044 1
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.4142 0.4093
Loa Loa (eye worm) hypothetical protein 0.0044 0.1675 0.1605
Brugia malayi intermediate filament protein 0.0033 0.1004 0.0928
Echinococcus multilocularis lamin dm0 0.0033 0.1004 0.059
Loa Loa (eye worm) hypothetical protein 0.0023 0.044 0.036
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0.044 0.5
Loa Loa (eye worm) hypothetical protein 0.0047 0.1892 0.1824
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.1892 0.3922
Echinococcus multilocularis musashi 0.0033 0.1004 0.059
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.044 0.5
Loa Loa (eye worm) hypothetical protein 0.0074 0.3502 0.3447
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.044 1
Schistosoma mansoni chromobox protein 0.0084 0.4142 0.6478
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.044 1
Schistosoma mansoni lamin 0.0033 0.1004 0.0986
Echinococcus granulosus lamin dm0 0.0033 0.1004 0.059
Loa Loa (eye worm) hypothetical protein 0.0032 0.0968 0.0891
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.044 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.044 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.044 1
Schistosoma mansoni chromobox protein 0.0084 0.4142 0.6478
Loa Loa (eye worm) hypothetical protein 0.0033 0.1004 0.0928
Brugia malayi Transient-receptor-potential like protein 0.0044 0.1675 0.1605
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.044 1
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.044 0.036
Schistosoma mansoni intermediate filament proteins 0.0033 0.1004 0.0986
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.044 0.5
Trichomonas vaginalis chromobox protein, putative 0.0084 0.4142 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.044 0.5
Echinococcus multilocularis lamin 0.0033 0.1004 0.059
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.044 1
Echinococcus multilocularis transient receptor potential gamma protein 0.0117 0.6155 0.5978
Trichomonas vaginalis chromobox protein, putative 0.0051 0.211 0.4511
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Onchocerca volvulus 0.0037 0.1272 0.2424
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.044 0.036
Giardia lamblia DINP protein human, muc B family 0.0023 0.044 0.5
Echinococcus granulosus lamin 0.0033 0.1004 0.059
Echinococcus granulosus muscleblind protein 0.018 1 1
Echinococcus multilocularis short transient receptor potential channel 6 0.0078 0.374 0.3452
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.1892 0.3922
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.044 1
Schistosoma mansoni transient receptor potential channel 4 0.0117 0.6155 1
Echinococcus granulosus intermediate filament protein 0.0033 0.1004 0.059
Loa Loa (eye worm) intermediate filament protein 0.0033 0.1004 0.0928
Echinococcus multilocularis TRP (transient receptor potential) channel 0.0044 0.1675 0.1292
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.044 0.5
Leishmania major DNA polymerase kappa, putative 0.0023 0.044 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.1054 0.1658
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.044 0.5
Echinococcus multilocularis muscleblind protein 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.0117 0.6155 0.6123
Echinococcus granulosus chromobox protein 1 0.0084 0.4142 0.3872
Schistosoma mansoni transient receptor potential channel 0.0117 0.6155 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.1004 0.0928
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.211 1
Echinococcus multilocularis chromobox protein 1 0.0084 0.4142 0.3872
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.044 0.036
Echinococcus granulosus short transient receptor potential channel 6 0.0078 0.374 0.3452
Trypanosoma brucei unspecified product 0.0023 0.044 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.044 1
Leishmania major DNA polymerase eta, putative 0.0023 0.044 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.044 0.5
Schistosoma mansoni lamin 0.0033 0.1004 0.0986
Echinococcus granulosus short transient receptor potential channel 6 0.0078 0.374 0.3452
Echinococcus granulosus chromobox protein 1 0.0084 0.4142 0.3872
Echinococcus granulosus transient receptor potential ion channel A 0.0113 0.5917 0.5729
Echinococcus granulosus TRP transient receptor potential channel 0.0044 0.1675 0.1292
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.1892 0.803
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.044 1
Echinococcus granulosus transient receptor potential gamma protein 0.0117 0.6155 0.5978
Echinococcus multilocularis chromobox protein 1 0.0084 0.4142 0.3872
Echinococcus multilocularis transient receptor potential ion channel A 0.0113 0.5917 0.5729
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.044 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.044 1
Trichomonas vaginalis chromobox protein, putative 0.0051 0.211 0.4511
Echinococcus multilocularis short transient receptor potential channel 6 0.0078 0.374 0.3452
Echinococcus multilocularis muscleblind protein 1 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.1272 0.1198
Brugia malayi chromobox protein homolog 3 0.0047 0.1892 0.1824
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.044 1
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.1004 0.0928

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 2.66 uM PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256] ChEMBL. No reference
Potency (functional) 0.0828 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) 3.5481 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
Potency (functional) 3.9811 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 4.4668 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 19.9526 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (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 MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 63.0957 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

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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