Detailed information for compound 1379712

Basic information

Technical information
  • TDR Targets ID: 1379712
  • Name: [2,6-dimethoxy-4-(pyrrolidine-1-carbothioyl)p henyl] 4-acetamidobenzenesulfonate
  • MW: 464.555 | Formula: C21H24N2O6S2
  • H donors: 1 H acceptors: 3 LogP: 2.69 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1OS(=O)(=O)c1ccc(cc1)NC(=O)C)OC)C(=S)N1CCCC1
  • InChi: 1S/C21H24N2O6S2/c1-14(24)22-16-6-8-17(9-7-16)31(25,26)29-20-18(27-2)12-15(13-19(20)28-3)21(30)23-10-4-5-11-23/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,22,24)
  • InChiKey: CNESKGWMGOBBLA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-acetamidobenzenesulfonic acid [2,6-dimethoxy-4-(1-pyrrolidinyl-thioxomethyl)phenyl] ester
  • 4-acetamidobenzenesulfonic acid [2,6-dimethoxy-4-(pyrrolidine-1-carbothioyl)phenyl] ester
  • (2,6-dimethoxy-4-pyrrolidin-1-ylcarbothioyl-phenyl) 4-acetamidobenzenesulfonate
  • SMR000229208
  • AN-698/41081386
  • ZINC02142429
  • 2,6-dimethoxy-4-(pyrrolidin-1-ylcarbothioyl)phenyl 4-(acetylamino)benzenesulfonate
  • MLS000701661

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polo-like kinase 1 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein 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
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trypanosoma brucei polo-like protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus 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) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K06631 polo-like kinase 1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania major protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Giardia lamblia Kinase, PLK Get druggable targets OG5_127396 All targets in OG5_127396
Theileria parva hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Trypanosoma brucei gambiense polo-like protein kinase,protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Serine/threonine-protein kinase PLK1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Chromobox protein homolog 5, putative Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania infantum protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Onchocerca volvulus Serine\/threonine kinase homolog Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) PLK/PLK1 protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Onchocerca volvulus Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania braziliensis protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Onchocerca volvulus Heterochromatin protein 1 homolog Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi serine/threonine-protein kinase plk-2 Get druggable targets OG5_127396 All targets in OG5_127396
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 granulosus chromobox protein 1 0.0084 0.6117 0.2033
Schistosoma mansoni serine/threonine protein kinase 0.0114 1 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.1786 0.1786
Trichomonas vaginalis chromobox protein, putative 0.0084 0.6117 0.5526
Echinococcus multilocularis chromobox protein 1 0.0084 0.6117 0.2033
Schistosoma mansoni tar DNA-binding protein 0.0076 0.5126 0.3302
Entamoeba histolytica serine/threonine protein kinase, putative 0.0114 1 0.5
Schistosoma mansoni chromobox protein 0.0084 0.6117 0.4664
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.2529 0.1391
Brugia malayi TAR-binding protein 0.0076 0.5126 0.4384
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 1 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0114 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 1 1
Trichomonas vaginalis chromobox protein, putative 0.0084 0.6117 0.5526
Echinococcus granulosus chromobox protein 1 0.0084 0.6117 0.2033
Brugia malayi Heterochromatin protein 1 0.0084 0.6117 0.5526
Echinococcus multilocularis chromobox protein 1 0.0084 0.6117 0.2033
Trichomonas vaginalis CAMK family protein kinase 0.0114 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 1 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.5126 0.3302
Loa Loa (eye worm) RNA binding protein 0.0076 0.5126 0.5126
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 1 1
Giardia lamblia Kinase, PLK 0.0114 1 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.2529 0.1391
Loa Loa (eye worm) hypothetical protein 0.0047 0.1322 0.1322
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.1322 0.1322
Schistosoma mansoni tar DNA-binding protein 0.0076 0.5126 0.3302
Loa Loa (eye worm) TAR-binding protein 0.0076 0.5126 0.5126
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0114 1 0.5
Trichomonas vaginalis chromobox protein, putative 0.0051 0.1786 0.0535
Schistosoma mansoni chromobox protein 0.0084 0.6117 0.4664
Trichomonas vaginalis CAMK family protein kinase 0.0114 1 1
Trichomonas vaginalis chromobox protein, putative 0.0051 0.1786 0.0535
Schistosoma mansoni tar DNA-binding protein 0.0076 0.5126 0.3302
Schistosoma mansoni tar DNA-binding protein 0.0076 0.5126 0.3302
Trypanosoma brucei polo-like protein kinase 0.0114 1 0.5
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.5126 0.5126
Brugia malayi RNA binding protein 0.0076 0.5126 0.4384
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.6117 0.6117
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 1 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 1 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.5126 0.4384
Trichomonas vaginalis CAMK family protein kinase 0.0114 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.9173 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 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) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 31.6228 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) = 35.4813 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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