Detailed information for compound 1351805

Basic information

Technical information
  • TDR Targets ID: 1351805
  • Name: 4-fluoro-N-[5-[(4-fluorophenyl)sulfonylamino] pentyl]benzenesulfonamide
  • MW: 418.479 | Formula: C17H20F2N2O4S2
  • H donors: 2 H acceptors: 4 LogP: 2.82 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)S(=O)(=O)NCCCCCNS(=O)(=O)c1ccc(cc1)F
  • InChi: 1S/C17H20F2N2O4S2/c18-14-4-8-16(9-5-14)26(22,23)20-12-2-1-3-13-21-27(24,25)17-10-6-15(19)7-11-17/h4-11,20-21H,1-3,12-13H2
  • InChiKey: OAEFRSRJRSEAPL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • STOCK1S-53044
  • MLS000078445
  • SMR000039354
  • ZINC02270829

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens pyruvate kinase, muscle Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium yoelii pyruvate kinase 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
Trypanosoma brucei gambiense pyruvate kinase 1, 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
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Chlamydia trachomatis 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
Candida albicans 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
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma brucei pyruvate kinase 1 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans 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
Trypanosoma brucei pyruvate kinase 1, putative 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 cruzi pyruvate kinase 2, putative Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus granulosus pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Giardia lamblia Pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Cryptosporidium hominis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium ulcerans pyruvate kinase 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) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Trichomonas vaginalis pyruvate kinase, putative 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
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii pyruvate kinase PyK1 Get druggable targets OG5_126685 All targets in OG5_126685
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Pyruvate kinase isozyme R, putative 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
Leishmania braziliensis 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
Schistosoma japonicum ko:K00873 pyruvate kinase [EC2.7.1.40], putative Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Cryptosporidium parvum 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
Leishmania major 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
Loa Loa (eye worm) pyruvate kinase-PB Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Pyruvate kinase, muscle isozyme 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 aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum pyruvate kinase 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
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani 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
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum Pyruvate kinase (EC 2.7.1.40), related Get druggable targets OG5_126685 All targets in OG5_126685
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium knowlesi pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania major pyruvate kinase 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
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein 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
Schistosoma mansoni 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 mexicana 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
Entamoeba histolytica pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
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
Loa Loa (eye worm) galectin 0.0078 0.5232 0.4867
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.4687 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.5232 0.4867
Schistosoma mansoni galectin 0.0078 0.5232 0.906
Trichomonas vaginalis pyruvate kinase, putative 0.004 0.0958 0.5
Trypanosoma cruzi pyruvate kinase 2, putative 0.004 0.0958 0.5
Onchocerca volvulus Galectin homolog 0.0078 0.5232 1
Schistosoma mansoni pyruvate kinase 0.004 0.0958 0.0495
Brugia malayi Pyruvate kinase, M2 isozyme 0.004 0.0958 0.0266
Echinococcus multilocularis pyruvate kinase 0.004 0.0958 0.1831
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.4687 0.7969
Echinococcus granulosus pyruvate kinase 0.004 0.0958 0.0546
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.4687 1
Echinococcus granulosus pyruvate kinase 0.004 0.0958 0.0546
Giardia lamblia Pyruvate kinase 0.004 0.0958 0.5
Brugia malayi Galactoside-binding lectin family protein 0.0078 0.5232 0.4867
Echinococcus multilocularis GPCR, family 2 0.0038 0.0711 0.1359
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.4687 1
Schistosoma mansoni pyruvate kinase 0.004 0.0958 0.0495
Onchocerca volvulus Galectin homolog 0.0078 0.5232 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.57 0.5371
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.4687 0.8795
Loa Loa (eye worm) pyruvate kinase 0.004 0.0958 0.0266
Brugia malayi galectin 0.0078 0.5232 0.4867
Mycobacterium leprae Probable pyruvate kinase PykA 0.004 0.0958 0.5
Brugia malayi Galactoside-binding lectin family protein 0.0078 0.5232 0.4867
Trypanosoma cruzi pyruvate kinase 2, putative 0.004 0.0958 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0038 0.0711 0.1359
Loa Loa (eye worm) hypothetical protein 0.004 0.0958 0.0266
Chlamydia trachomatis pyruvate kinase 0.004 0.0958 0.5
Echinococcus multilocularis pyruvate kinase 0.004 0.0958 0.1831
Loa Loa (eye worm) galactoside-binding lectin family protein 0.0078 0.5232 0.4867
Brugia malayi Galactoside-binding lectin family protein 0.0078 0.5232 0.4867
Brugia malayi Pyruvate kinase, muscle isozyme 0.004 0.0958 0.0266
Loa Loa (eye worm) galactoside-binding lectin family protein 0.0078 0.5232 0.4867
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.4687 1
Loa Loa (eye worm) galactoside-binding lectin family protein 0.0078 0.5232 0.4867
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.4687 0.8959
Loa Loa (eye worm) pyruvate kinase 0.004 0.0958 0.0266
Echinococcus granulosus Galectin carbohydrate recognition domain 0.0078 0.5232 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0038 0.0711 0.1359
Plasmodium falciparum pyruvate kinase 0.004 0.0958 0.5
Loa Loa (eye worm) hypothetical protein 0.012 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.4687 0.7969
Brugia malayi Galactoside-binding lectin family protein 0.0078 0.5232 0.4867
Trichomonas vaginalis pyruvate kinase, putative 0.004 0.0958 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.012 1 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.5232 0.4867
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.4687 1
Brugia malayi latrophilin 2 splice variant baaae 0.0082 0.57 0.5371
Plasmodium vivax pyruvate kinase, putative 0.004 0.0958 0.5
Loa Loa (eye worm) hypothetical protein 0.0078 0.5232 0.4867
Trypanosoma brucei pyruvate kinase 1 0.004 0.0958 0.5
Schistosoma mansoni hypothetical protein 0.0082 0.57 1
Loa Loa (eye worm) pyruvate kinase 0.004 0.0958 0.0266
Trypanosoma brucei pyruvate kinase 1, putative 0.004 0.0958 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.012 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.4687 1
Echinococcus multilocularis Galectin, carbohydrate recognition domain 0.0078 0.5232 1
Loa Loa (eye worm) galectin 0.0078 0.5232 0.4867
Brugia malayi galectin 0.0078 0.5232 0.4867

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.0119 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 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) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 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) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 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

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.