Detailed information for compound 1551523

Basic information

Technical information
  • TDR Targets ID: 1551523
  • Name: 2-chloro-4,6-dimethyl-3-(phenylmethylsulfonyl )pyridine
  • MW: 295.784 | Formula: C14H14ClNO2S
  • H donors: 0 H acceptors: 3 LogP: 3.31 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc(C)c(c(n1)Cl)S(=O)(=O)Cc1ccccc1
  • InChi: 1S/C14H14ClNO2S/c1-10-8-11(2)16-14(15)13(10)19(17,18)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
  • InChiKey: OKJYBNQXEVKOEB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(benzylsulfonyl)-2-chloro-4,6-dimethyl-pyridine
  • ZINC01392041
  • Bionet2_001600
  • 5K-326S

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bacillus subtilis (strain 168) ATP-dependent Clp protease proteolytic subunit Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium berghei ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi Probable ClpP-like protease Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) Get druggable targets OG5_127187 All targets in OG5_127187
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi TAR-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
Treponema pallidum ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni peptidase Clp (S14 family) Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma japonicum ko:K06275 parvin, putative Get druggable targets OG5_127187 All targets in OG5_127187
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) Get druggable targets OG5_127187 All targets in OG5_127187
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein Get druggable targets OG5_127187 All targets in OG5_127187
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis peptidase Clp (S14 family) Get druggable targets OG5_127187 All targets in OG5_127187
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum ATP-dependent Clp protease proteolytic subunit, related Get druggable targets OG5_127187 All targets in OG5_127187
Theileria parva ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma japonicum ko:K01358 ATP-dependent Clp protease, protease subunit [EC3.4.21.92], putative Get druggable targets OG5_127187 All targets in OG5_127187
Brugia malayi RNA recognition motif domain containing 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
Babesia bovis ATP-dependent Clp protease proteolytic subunit 1, putative Get druggable targets OG5_127187 All targets in OG5_127187
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus peptidase Clp S14 family Get druggable targets OG5_127187 All targets in OG5_127187
Theileria parva ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium yoelii ATP-dependent Clp protease, proteolytic subunit ClpP, putative Get druggable targets OG5_127187 All targets in OG5_127187
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Treponema pallidum ATP-dependent Clp protease proteolytic subunit ATP-dependent Clp protease proteolytic subunit   197 aa 186 aa 40.3 %
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 189 aa 35.5 %
Onchocerca volvulus Putative V-type proton ATPase subunit F ATP-dependent Clp protease proteolytic subunit   197 aa 194 aa 54.1 %
Babesia bovis ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 188 aa 41.5 %
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 ATP-dependent Clp protease proteolytic subunit   197 aa 172 aa 57.0 %
Schistosoma mansoni neuropeptide receptor ATP-dependent Clp protease proteolytic subunit   197 aa 174 aa 20.1 %
Plasmodium knowlesi ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 189 aa 36.0 %
Chlamydia trachomatis hypothetical protein ATP-dependent Clp protease proteolytic subunit   197 aa 171 aa 22.8 %
Babesia bovis ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 188 aa 41.5 %
Plasmodium berghei ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 180 aa 36.7 %
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit ATP-dependent Clp protease proteolytic subunit   197 aa 183 aa 36.1 %
Plasmodium yoelii Clp protease ATP-dependent Clp protease proteolytic subunit   197 aa 183 aa 36.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni tar DNA-binding protein 0.0076 0.7499 0.7499
Trichomonas vaginalis ap endonuclease, putative 0.0023 0 0.5
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0094 1 0.5
Schistosoma mansoni peptidase Clp (S14 family) 0.0094 1 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0094 1 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0033 0.137 0.137
Schistosoma mansoni tar DNA-binding protein 0.0076 0.7499 0.7499
Trichomonas vaginalis ap endonuclease, putative 0.0023 0 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.7499 0.7499
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.7499 0.7499
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0062 0.5464 1
Brugia malayi TAR-binding protein 0.0076 0.7499 0.7499
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0094 1 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0 0.5
Echinococcus granulosus tar DNA binding protein 0.0076 0.7499 0.7499
Toxoplasma gondii hypothetical protein 0.0033 0.137 0.137
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0 0.5
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0094 1 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0094 1 1
Loa Loa (eye worm) TAR-binding protein 0.0076 0.7499 0.7499
Loa Loa (eye worm) hypothetical protein 0.0094 1 1
Echinococcus multilocularis tar DNA binding protein 0.0076 0.7499 0.7499
Schistosoma mansoni tar DNA-binding protein 0.0076 0.7499 0.7499
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0094 1 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.7499 0.7499
Echinococcus granulosus peptidase Clp S14 family 0.0062 0.5464 0.5464
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0 0.5
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0094 1 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0033 0.137 0.137
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0033 0.137 0.137
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0 0.5
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0094 1 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.0062 0.5464 0.5464
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0094 1 1
Brugia malayi RNA binding protein 0.0076 0.7499 0.7499
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0094 1 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.7499 0.7499
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0094 1 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0062 0.5464 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0094 1 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0094 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.7499 0.7499
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0062 0.5464 0.4744

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.8184 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5481 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) 6.7016 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: Inhibitors of TCP-1 ring complex (TRiC) of Methanococcus maripaludis (MmCpn): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488991] 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

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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