Detailed information for compound 1467769

Basic information

Technical information
  • TDR Targets ID: 1467769
  • Name: 5-methyl-3-[(4-methylphenyl)methylsulfonyl]-1 ,2-thiazole-4-carbonitrile
  • MW: 292.377 | Formula: C13H12N2O2S2
  • H donors: 0 H acceptors: 4 LogP: 2.53 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1c(C)snc1S(=O)(=O)Cc1ccc(cc1)C
  • InChi: 1S/C13H12N2O2S2/c1-9-3-5-11(6-4-9)8-19(16,17)13-12(7-14)10(2)18-15-13/h3-6H,8H2,1-2H3
  • InChiKey: MLKDMLDPXRXKFT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-methyl-3-[(4-methylphenyl)methylsulfonyl]isothiazole-4-carbonitrile
  • 5-methyl-3-[(4-methylphenyl)methylsulfonyl]-4-isothiazolecarbonitrile
  • 5-methyl-3-(4-methylbenzyl)sulfonyl-isothiazole-4-carbonitrile
  • ZINC01395854
  • 7C-145
  • 5-methyl-3-[(4-methylbenzyl)sulfonyl]-4-isothiazolecarbonitrile
  • MLS000694734
  • SMR000333047

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) phosphatidylinositol 3 0.0132 0.0042 0.0039
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.1274 0.0727 0.98
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0707 0.0386 0.495
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0719 0.0394 0.4567
Trichomonas vaginalis PIKK family atypical protein kinase 0.1264 0.072 0.9897
Trichomonas vaginalis PIKK family atypical protein kinase 0.1264 0.072 0.9897
Trypanosoma brucei target of rapamycin kinase 3, putative 0.1264 0.072 0.9905
Trichomonas vaginalis conserved hypothetical protein 0.0454 0.0235 0.1975
Entamoeba histolytica phosphatidylinositol-4,5-bisphosphate 3-kinase, putative 0.0311 0.0149 0.0575
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0385 0.0193 0.1293
Trypanosoma cruzi phosphatidylinositol 4-kinase, putative 0.0253 0.0114 0.0329
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.1274 0.0727 0.2096
Loa Loa (eye worm) phosphatidylinositol 3 0.1274 0.0727 1
Schistosoma mansoni fkbp-rapamycin associated protein 0.0707 0.0386 0.4347
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.1298 0.0741 1
Loa Loa (eye worm) hypothetical protein 0.0786 0.0434 0.5738
Trichomonas vaginalis PIKK family atypical protein kinase 0.0731 0.0401 0.4679
Loa Loa (eye worm) phosphatidylinositol 3 0.0253 0.0114 0.1089
Mycobacterium leprae conserved hypothetical protein 0.0253 0.0114 0.5
Echinococcus granulosus PIK kinase FAT and Armadillo domain containing protein 0.0533 0.0282 0.017
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0796 0.044 0.5661
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.1274 0.0727 0.062
Giardia lamblia GTOR 0.1274 0.0727 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0728 0.0399 0.4653
Brugia malayi FAT domain containing protein 0.0533 0.0282 0.3465
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0703 0.0384 0.1108
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0253 0.0114 0.1067
Trichomonas vaginalis conserved hypothetical protein 0.0533 0.0282 0.2746
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0132 0.0042 0.012
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0311 0.0149 0.0562
Leishmania major phosphatidylinositol 3-kinase, putative 0.0311 0.0149 0.0234
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.0181 0.0523
Trichomonas vaginalis PIKK family atypical protein kinase 0.1251 0.0713 0.9768
Leishmania major phosphatidylinositol kinase related protein, putative 0.0269 0.0124 0.0163
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.1274 0.0727 1
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0707 0.0386 0.0276
Trichomonas vaginalis PIKK family atypical protein kinase 0.1274 0.0727 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0253 0.0114 0.0726
Giardia lamblia Phosphoinositide-3-kinase, class 3 0.0326 0.0158 0.0718
Leishmania major phosphatidylinositol 3-related kinase, putative 0.1252 0.0714 0.1823
Toxoplasma gondii target of rapamycin (TOR), putative 0.1261 0.0719 1
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.1264 0.072 0.1842
Trypanosoma cruzi phosphatidylinositol kinase, putative 0.0253 0.0114 0.0329
Trypanosoma cruzi target of rapamycin kinase 3 0.1264 0.072 0.2078
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0253 0.0114 0.0329
Mycobacterium tuberculosis Conserved hypothetical protein 0.0253 0.0114 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0703 0.0384 0.4916
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.0181 0.0523
Onchocerca volvulus 0.0253 0.0114 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.1274 0.0727 1
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0901 0.0503 0.0393
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.0181 0.1744
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0269 0.0124 0.0358
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0311 0.0149 1
Leishmania major hypothetical protein, conserved 0.6096 0.3619 1
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0497 0.0261 0.0148
Trypanosoma cruzi phosphatidylinositol 4-kinase, putative 0.0253 0.0114 0.0329
Trichomonas vaginalis PIKK family atypical protein kinase 0.1251 0.0713 0.9768
Trypanosoma brucei phosphatidylinositol 4-kinase alpha, putative 0.0311 0.0149 0.1259
Loa Loa (eye worm) hypothetical protein 0.0707 0.0386 0.5051
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0901 0.0503 0.6202
Trichomonas vaginalis PIKK family atypical protein kinase 0.0741 0.0407 0.4782
Leishmania major phosphatidylinositol kinase, putative 0.0253 0.0114 0.0135
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.1252 0.0714 0.9801
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0253 0.0114 0.1067
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.1298 0.0741 0.0634
Mycobacterium ulcerans hypothetical protein 0.0192 0.0078 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.1253 0.0714 0.9794
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.1274 0.0727 1
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0198 0.0081 0.0599
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0703 0.0384 0.4408
Loa Loa (eye worm) phosphatidylinositol 3 0.0827 0.0459 0.6102
Loa Loa (eye worm) phosphatidylinositol 3 0.0253 0.0114 0.1089
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.124 0.0706 0.9689
Entamoeba histolytica hypothetical protein 0.0724 0.0397 0.4611
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0724 0.0397 0.5094
Trichomonas vaginalis PIKK family atypical protein kinase 0.0707 0.0386 0.4447
Trichomonas vaginalis PIKK family atypical protein kinase 0.1264 0.072 0.9897
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0311 0.0149 0.0583
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.0311 0.0149 0.1601
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.059 0.0317 0.3307
Echinococcus multilocularis serine protein kinase ATM 0.0724 0.0397 0.0286
Loa Loa (eye worm) hypothetical protein 0.0533 0.0282 0.3536
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0424 0.0217 0.1677
Trichomonas vaginalis PIKK family atypical protein kinase 0.0454 0.0235 0.1975
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0724 0.0397 0.5002
Trichomonas vaginalis PIKK family atypical protein kinase 0.124 0.0706 0.9665
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0385 0.0193 0.1293
Trichomonas vaginalis PIKK family atypical protein kinase 0.1253 0.0714 0.9794
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0311 0.0149 0.0583
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.1274 0.0727 0.062
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0707 0.0386 0.1115
Trichomonas vaginalis PIKK family atypical protein kinase 0.0724 0.0397 0.4611
Trichomonas vaginalis PIKK family atypical protein kinase 0.0728 0.0399 0.4653
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0274 0.0127 0.0917
Loa Loa (eye worm) phosphatidylinositol kinase 0.0253 0.0114 0.1089
Leishmania major hypothetical protein, unknown function 0.0253 0.0114 0.0135
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0385 0.0193 0.1293
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.1298 0.0741 1
Echinococcus multilocularis Zinc finger, PHD finger 0.0311 0.0149 0.0036
Trichomonas vaginalis PIKK family atypical protein kinase 0.1261 0.0719 0.9871
Trichomonas vaginalis PIKK family atypical protein kinase 0.1264 0.072 0.9897
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0703 0.0384 0.4408
Echinococcus granulosus phosphatidylinositol 3 kinase catalytic subunit 0.0311 0.0149 0.0036
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.1274 0.0727 0.186
Trichomonas vaginalis PIKK family atypical protein kinase 0.1252 0.0714 0.9785
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.0311 0.0149 0.0036
Loa Loa (eye worm) hypothetical protein 0.0471 0.0245 0.2995
Leishmania major phosphatidylinositol 4-kinase, putative 0.0253 0.0114 0.0135
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0517 0.0273 0.2589
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0311 0.0149 0.0575
Leishmania major phosphatidylinositol 3-kinase, putative 0.124 0.0706 0.1802
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.1298 0.0741 0.2137
Trichomonas vaginalis phosphatidylinositol 4-kinase, putative 0.0311 0.0149 0.0575
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0311 0.0149 1
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0311 0.0149 0.043
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.0066 0.019
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.1274 0.0727 0.9776
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.0181 0.0324
Trypanosoma cruzi hypothetical protein, conserved 0.5844 0.3467 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0385 0.0193 0.1293
Trichomonas vaginalis PIKK family atypical protein kinase 0.124 0.0706 0.9665
Trichomonas vaginalis PIKK family atypical protein kinase 0.0728 0.0399 0.4653
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.1298 0.0741 0.2137
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0703 0.0384 0.4408
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.063 0.034 0.369
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0786 0.0434 0.5286
Trichomonas vaginalis PIKK family atypical protein kinase 0.1261 0.0719 0.9871
Onchocerca volvulus 0.0253 0.0114 0.5
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0311 0.0149 0.0575
Loa Loa (eye worm) hypothetical protein 0.0497 0.0261 0.3223
Trichomonas vaginalis PIKK family atypical protein kinase 0.124 0.0706 0.9665
Trichomonas vaginalis PIKK family atypical protein kinase 0.1261 0.0719 0.9871
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.0311 0.0149 0.1569
Trichomonas vaginalis PIKK family atypical protein kinase 0.0809 0.0448 0.545
Trichomonas vaginalis PIKK family atypical protein kinase 0.1251 0.0713 0.9768
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.045 0.0233 0.1937
Loa Loa (eye worm) hypothetical protein 0.0253 0.0114 0.1089
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.0311 0.0149 0.0234
Trichomonas vaginalis PIKK family atypical protein kinase 0.1251 0.0713 0.9768
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0703 0.0384 0.4408
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.1274 0.0727 1
Echinococcus granulosus serine protein kinase ATM 0.0724 0.0397 0.0286
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0311 0.0149 0.0562
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0901 0.0503 0.0393
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.1298 0.0741 0.0634
Toxoplasma gondii FATC domain-containing protein 0.0724 0.0397 0.4672
Trichomonas vaginalis PIKK family atypical protein kinase 0.1251 0.0713 0.9768
Loa Loa (eye worm) hypothetical protein 0.0206 0.0086 0.068
Trichomonas vaginalis PIKK family atypical protein kinase 0.1251 0.0713 0.9768
Trichomonas vaginalis PIKK family atypical protein kinase 0.1261 0.0719 0.9871
Trichomonas vaginalis PIKK family atypical protein kinase 0.124 0.0706 0.9665
Trichomonas vaginalis PIKK family atypical protein kinase 0.1251 0.0713 0.9768
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0385 0.0193 0.1925
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.1274 0.0727 0.2096
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0724 0.0397 0.1144
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0385 0.0193 0.1293
Trichomonas vaginalis PIKK family atypical protein kinase 0.0263 0.012 0.0103
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0385 0.0193 0.1264
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0471 0.0245 0.0707
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 1.6736 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0786 0.0434 0.5218
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0703 0.0384 0.1108
Entamoeba histolytica phosphatidylinositol 4-kinase, putative 0.0311 0.0149 0.0575
Trichomonas vaginalis PIKK family atypical protein kinase 0.1261 0.0719 0.9871
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0707 0.0386 0.0276
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0311 0.0149 0.043
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.1274 0.0727 0.186
Echinococcus multilocularis PIK kinase, FAT and Armadillo domain containing protein 0.0533 0.0282 0.017
Trichomonas vaginalis PIKK family atypical protein kinase 0.1261 0.0719 0.9871
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0253 0.0114 0.1067
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0385 0.0193 0.2196
Entamoeba histolytica hypothetical protein 0.063 0.034 0.369
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0497 0.0261 0.0148
Loa Loa (eye worm) phosphatidylinositol 3 0.1252 0.0714 0.9809
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.059 0.0317 0.3307
Trichomonas vaginalis PIKK family atypical protein kinase 0.1261 0.0719 0.9871
Trichomonas vaginalis PIKK family atypical protein kinase 0.0719 0.0394 0.4567
Trichomonas vaginalis PIKK family atypical protein kinase 0.1274 0.0727 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.1264 0.072 0.9897
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0497 0.0261 0.3158
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.0311 0.0149 0.0036
Trypanosoma brucei phosphatidylinositol 3-kinase catalytic subunit, putative 0.0253 0.0114 0.0726
Loa Loa (eye worm) phosphatidylinositol 3 0.0253 0.0114 0.1089
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0724 0.0397 0.4508
Loa Loa (eye worm) phosphatidylinositol 3 0.0253 0.0114 0.1089
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.1274 0.0727 1
Schistosoma mansoni hypothetical protein 0.0533 0.0282 0.2685
Entamoeba histolytica protein kinase rad3, putative 0.0707 0.0386 0.4447
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0385 0.0193 0.0557

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.1413 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 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

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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