Detailed information for compound 1596476

Basic information

Technical information
  • TDR Targets ID: 1596476
  • Name: 3-chloro-N-(3,4-dimethylphenyl)benzenesulfona mide
  • MW: 295.784 | Formula: C14H14ClNO2S
  • H donors: 1 H acceptors: 2 LogP: 3.8 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)S(=O)(=O)Nc1ccc(c(c1)C)C
  • InChi: 1S/C14H14ClNO2S/c1-10-6-7-13(8-11(10)2)16-19(17,18)14-5-3-4-12(15)9-14/h3-9,16H,1-2H3
  • InChiKey: SLUWTMBSXDDGJT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ZINC07053161

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens pyruvate kinase, muscle Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126685 All targets in OG5_126685
Trichomonas vaginalis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Giardia lamblia Pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Entamoeba histolytica pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium vivax pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126685 All targets in OG5_126685
Neospora caninum Pyruvate kinase (EC 2.7.1.40), related Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania major pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma mansoni pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium berghei pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium leprae Probable pyruvate kinase PykA Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania mexicana pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania infantum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium yoelii pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania donovani pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Cryptosporidium parvum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Brugia malayi Pyruvate kinase, M2 isozyme Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma mansoni pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma cruzi pyruvate kinase 2, putative Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum Pyruvate kinase isozyme R, putative Get druggable targets OG5_126685 All targets in OG5_126685
Cryptosporidium hominis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium falciparum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma congolense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus granulosus pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Brugia malayi Pyruvate kinase, muscle isozyme Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania major pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei gambiense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Trichomonas vaginalis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Theileria parva pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Babesia bovis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma cruzi pyruvate kinase 2, putative Get druggable targets OG5_126685 All targets in OG5_126685
Toxoplasma gondii pyruvate kinase PyK1 Get druggable targets OG5_126685 All targets in OG5_126685
Chlamydia trachomatis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus granulosus pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum ko:K00873 pyruvate kinase [EC2.7.1.40], putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania infantum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei pyruvate kinase 1 Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium tuberculosis Probable pyruvate kinase PykA Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium ulcerans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Candida albicans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei gambiense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium knowlesi pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) pyruvate kinase-PB Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania mexicana pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Candida albicans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus pyruvate kinase pyruvate kinase, muscle 605 aa 521 aa 34.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis Diacylglycerol kinase zeta 0.0024 0.0091 0.0049
Giardia lamblia Pyruvate kinase 0.004 0.0377 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.017 0.2755
Brugia malayi Diacylglycerol kinase protein 2 0.0024 0.0091 0.2425
Plasmodium vivax diacylglycerol kinase, putative 0.0024 0.0091 0.1458
Loa Loa (eye worm) pyruvate kinase 0.004 0.0377 0.0288
Brugia malayi diacylglycerol kinase 0.0024 0.0091 0.2425
Entamoeba histolytica hypothetical protein, conserved 0.0604 1 1
Brugia malayi hypothetical protein 0.0028 0.017 0.4512
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.017 0.2755
Schistosoma mansoni sphingosine kinase A B 0.0604 1 1
Echinococcus granulosus ceramide kinase 0.0024 0.0091 0.0049
Schistosoma mansoni diacylglycerol kinase zeta iota 0.0024 0.0091 0.0049
Echinococcus multilocularis Diacylglycerol kinase theta 0.0024 0.0091 0.0049
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.017 0.3811
Schistosoma mansoni pyruvate kinase 0.004 0.0377 0.0336
Schistosoma mansoni sphingoid long chain base kinase 0.0604 1 1
Toxoplasma gondii diacylglycerol kinase catalytic domain-containing protein 0.0024 0.0091 0.1458
Leishmania major hypothetical protein, conserved 0.0028 0.017 0.2755
Brugia malayi Ceramide kinase 0.0024 0.0091 0.2425
Echinococcus multilocularis pyruvate kinase 0.004 0.0377 0.0336
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.017 0.3811
Echinococcus multilocularis acylglycerol kinase, mitochondrial 0.0024 0.0091 0.0049
Toxoplasma gondii diacylglycerol kinase accessory domain (presumed) domain-containing protein 0.0024 0.0091 0.1458
Loa Loa (eye worm) hypothetical protein 0.0028 0.017 0.0079
Brugia malayi Pyruvate kinase, muscle isozyme 0.004 0.0377 1
Plasmodium falciparum diacylglycerol kinase, putative 0.0024 0.0091 0.1458
Echinococcus multilocularis pyruvate kinase 0.0032 0.0232 0.0191
Echinococcus granulosus pyruvate kinase 0.004 0.0377 0.0336
Trichomonas vaginalis pyruvate kinase, putative 0.004 0.0377 1
Echinococcus multilocularis pyruvate kinase 0.004 0.0377 0.0336
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.017 0.3811
Schistosoma mansoni hypothetical protein 0.0189 0.2919 0.2888
Trypanosoma brucei pyruvate kinase 1 0.004 0.0377 1
Plasmodium vivax diacylglycerol kinase, putative 0.0024 0.0091 0.1458
Onchocerca volvulus Pyruvate kinase homolog 0.004 0.0377 1
Leishmania major pyruvate kinase 0.004 0.0377 1
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.004 0.0377 0.0288
Mycobacterium ulcerans pyruvate kinase 0.004 0.0377 0.0288
Echinococcus multilocularis sphingosine kinase 1 0.0604 1 1
Loa Loa (eye worm) pyruvate kinase 0.004 0.0377 0.0288
Mycobacterium leprae Probable pyruvate kinase PykA 0.004 0.0377 0.5
Leishmania major pyruvate kinase 0.004 0.0377 1
Schistosoma mansoni proteasome subunit alpha 6 (T01 family) 0.0024 0.0091 0.0049
Schistosoma mansoni hypothetical protein 0.0024 0.0091 0.0049
Trichomonas vaginalis pyruvate kinase, putative 0.004 0.0377 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0169 0.0079
Onchocerca volvulus Pyruvate kinase homolog 0.004 0.0377 1
Brugia malayi Pyruvate kinase, M2 isozyme 0.004 0.0377 1
Toxoplasma gondii diacylglycerol kinase, putative 0.0024 0.0091 0.1458
Trypanosoma brucei pyruvate kinase 1, putative 0.004 0.0377 1
Brugia malayi diacylglycerol kinase 0.0024 0.0091 0.2425
Echinococcus granulosus Diacylglycerol kinase theta 0.0024 0.0091 0.0049
Chlamydia trachomatis pyruvate kinase 0.004 0.0377 0.5
Brugia malayi hypothetical protein 0.0024 0.0091 0.2425
Mycobacterium tuberculosis Conserved protein 0.0604 1 1
Echinococcus multilocularis geminin 0.0189 0.2919 0.2888
Brugia malayi Eye-specific diacylglycerol kinase 0.0024 0.0091 0.2425
Loa Loa (eye worm) hypothetical protein 0.004 0.0377 0.0288
Echinococcus granulosus geminin 0.0189 0.2919 0.2888
Echinococcus granulosus pyruvate kinase 0.004 0.0377 0.0336
Entamoeba histolytica pyruvate kinase, putative 0.0028 0.0169 0.0079
Schistosoma mansoni diacylglycerol kinase theta 0.0024 0.0091 0.0049
Loa Loa (eye worm) hypothetical protein 0.0604 1 1
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.017 0.2755
Schistosoma mansoni diacylglycerol kinase theta 0.0024 0.0091 0.0049
Echinococcus granulosus Diacylglycerol kinase zeta 0.0024 0.0091 0.0049
Schistosoma mansoni pyruvate kinase 0.004 0.0377 0.0336
Schistosoma mansoni hypothetical protein 0.0189 0.2919 0.2888
Mycobacterium ulcerans hypothetical protein 0.0604 1 1
Onchocerca volvulus Pyruvate kinase homolog 0.004 0.0377 1
Loa Loa (eye worm) pyruvate kinase-PB 0.0028 0.0169 0.0079
Toxoplasma gondii pyruvate kinase PyK1 0.004 0.0377 1
Trypanosoma cruzi pyruvate kinase 2, putative 0.004 0.0377 1
Plasmodium falciparum pyruvate kinase 0.004 0.0377 1
Plasmodium falciparum diacylglycerol kinase, putative 0.0024 0.0091 0.1458
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.017 0.3811
Loa Loa (eye worm) pyruvate kinase 0.004 0.0377 0.0288
Echinococcus multilocularis ceramide kinase 0.0024 0.0091 0.0049
Plasmodium vivax pyruvate kinase, putative 0.004 0.0377 1
Trypanosoma cruzi pyruvate kinase 2, putative 0.004 0.0377 1
Echinococcus granulosus acylglycerol kinase mitochondrial 0.0024 0.0091 0.0049

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 18.3 uM Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay ChEMBL. 21958545
Emax (binding) = 71 % Activation of human PKM2 assessed as ATP product formation at 57 nM after 1 hr by luminescent pyruvate kinase-luciferase coupled assay ChEMBL. 21958545
Potency (functional) 16.3433 uM PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase: for Probe SAR. (Class of assay: confirmatory) 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

1 literature reference was collected for this gene.

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