Detailed information for compound 1340857

Basic information

Technical information
  • TDR Targets ID: 1340857
  • Name: 4-(dimethylsulfamoyl)-N-[2-(4-fluorophenoxy)e thyl]benzamide
  • MW: 366.407 | Formula: C17H19FN2O4S
  • H donors: 1 H acceptors: 3 LogP: 2.11 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(S(=O)(=O)c1ccc(cc1)C(=O)NCCOc1ccc(cc1)F)C
  • InChi: 1S/C17H19FN2O4S/c1-20(2)25(22,23)16-9-3-13(4-10-16)17(21)19-11-12-24-15-7-5-14(18)6-8-15/h3-10H,11-12H2,1-2H3,(H,19,21)
  • InChiKey: CNRQPAYLTFNCLZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • ZINC03002171
  • 4-[(dimethylamino)sulfonyl]-N-[2-(4-fluorophenoxy)ethyl]benzamide
  • MLS000531266
  • SMR000136244

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens breast cancer 1, early onset Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis mothers against decapentaplegic 5 0.01 0.048 0.0728
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0056 0.0173 0.1896
Loa Loa (eye worm) hypothetical protein 0.0661 0.4381 0.4381
Schistosoma mansoni topbp1 0.006 0.02 0.0682
Loa Loa (eye worm) hypothetical protein 0.0185 0.1074 0.1074
Plasmodium vivax sentrin-specific protease 1, putative 0.0047 0.0109 0.1189
Trypanosoma cruzi FHA domain containing protein, putative 0.006 0.02 0.4134
Loa Loa (eye worm) hypothetical protein 0.0209 0.1239 0.1239
Schistosoma mansoni Smad4 0.0045 0.0095 0.0325
Brugia malayi hypothetical protein 0.01 0.0483 0.0483
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0209 0.1239 0.1239
Plasmodium vivax replication factor C subunit 1, putative 0.006 0.02 0.2186
Entamoeba histolytica Activator 1 140 kDa subunit, putative 0.006 0.02 0.0967
Schistosoma mansoni smad1 5 8 and 0.01 0.048 0.1641
Plasmodium falciparum replication factor C subunit 1, putative 0.006 0.02 0.2186
Brugia malayi Pax transcription activation domain interacting protein 0.006 0.02 0.02
Echinococcus multilocularis mothers against decapentaplegic 6 0.0045 0.0095 0.0144
Trichomonas vaginalis conserved hypothetical protein 0.006 0.02 0.0493
Plasmodium falciparum sentrin-specific protease 1 0.0047 0.0109 0.1189
Loa Loa (eye worm) latrophilin receptor protein 2 0.0209 0.1239 0.1239
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0451 0.2919 0.2919
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.006 0.02 0.2186
Schistosoma mansoni smad 0.01 0.048 0.1641
Schistosoma mansoni tar DNA-binding protein 0.0451 0.2919 0.9975
Plasmodium falciparum ataxin-2 like protein, putative 0.01 0.0483 0.5288
Schistosoma mansoni hypothetical protein 0.0182 0.1051 0.3589
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0104 0.0158
Schistosoma mansoni DNA ligase IV 0.006 0.02 0.0682
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0104 0.0158
Echinococcus granulosus smad 0.01 0.048 0.1645
Brugia malayi glutaminase DH11.1 0.0312 0.1955 0.1955
Plasmodium vivax ataxin-2 like protein, putative 0.01 0.0483 0.5288
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0162 0.0913 0.4065
Schistosoma mansoni glutaminase 0.0312 0.1955 0.6681
Echinococcus multilocularis nibrin 0.006 0.02 0.0303
Echinococcus multilocularis sentrin specific protease 1 0.0047 0.0109 0.0165
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0162 0.0913 1
Schistosoma mansoni hypothetical protein 0.0209 0.1239 0.4232
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0661 0.4381 0.4381
Loa Loa (eye worm) hypothetical protein 0.006 0.02 0.02
Echinococcus multilocularis GPCR, family 2 0.0209 0.1239 0.1878
Plasmodium falciparum ataxin-2 like protein, putative 0.01 0.0483 0.5288
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0182 0.1051 0.3599
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0045 0.0098 0.0334
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0106 0.0524 1
Schistosoma mansoni hypothetical protein 0.0209 0.1239 0.4232
Trypanosoma cruzi BRCA1 C Terminus (BRCT) domain containing protein, putative 0.006 0.02 0.4134
Echinococcus multilocularis tar DNA binding protein 0.0451 0.2919 0.4426
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0104 0.0356
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0209 0.1239 0.4243
Echinococcus multilocularis peptidase Clp (S14 family) 0.0106 0.0524 0.0795
Brugia malayi MH1 domain containing protein 0.0055 0.0169 0.0169
Echinococcus granulosus peptidase Clp S14 family 0.0106 0.0524 0.1796
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0106 0.0524 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0661 0.4381 0.4381
Brugia malayi MH2 domain containing protein 0.0045 0.0095 0.0095
Toxoplasma gondii hypothetical protein 0.0056 0.0173 0.1896
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.006 0.02 0.0493
Schistosoma mansoni hypothetical protein 0.0045 0.0098 0.0333
Brugia malayi latrophilin 2 splice variant baaae 0.0452 0.2927 0.2927
Echinococcus granulosus mothers against decapentaplegic 2 0.0045 0.0095 0.0326
Entamoeba histolytica hypothetical protein 0.0182 0.1051 1
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0185 0.1074 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0162 0.0913 1
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0047 0.0109 0.0371
Loa Loa (eye worm) RNA binding protein 0.0451 0.2919 0.2919
Brugia malayi mothers against decapentaplegic homolog 3 0.0045 0.0095 0.0095
Trichomonas vaginalis replication factor C large subunit, putative 0.006 0.02 0.0493
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0209 0.1239 0.1878
Echinococcus granulosus sentrin specific protease 1 0.0047 0.0109 0.0372
Loa Loa (eye worm) hypothetical protein 0.006 0.02 0.02
Schistosoma mansoni Smad4 0.01 0.048 0.1641
Schistosoma mansoni peptidase Clp (S14 family) 0.0162 0.0913 0.312
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0162 0.0913 0.3128
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.006 0.02 0.0493
Schistosoma mansoni Smad4 0.0045 0.0095 0.0325
Mycobacterium ulcerans glutaminase 0.0312 0.1955 1
Brugia malayi MH2 domain containing protein 0.01 0.048 0.048
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0162 0.0913 1
Brugia malayi MH1 domain containing protein 0.01 0.048 0.048
Schistosoma mansoni transcription factor LCR-F1 0.0182 0.1051 0.3589
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0104 0.0104
Loa Loa (eye worm) hypothetical protein 0.006 0.02 0.02
Loa Loa (eye worm) MH1 domain-containing protein 0.01 0.048 0.048
Echinococcus multilocularis replication factor c subunit 1 0.006 0.02 0.0303
Brugia malayi Latrophilin receptor protein 2 0.0209 0.1239 0.1239
Entamoeba histolytica hypothetical protein 0.0182 0.1051 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0162 0.0913 1
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.006 0.02 0.0493
Echinococcus multilocularis smad 0.01 0.048 0.0728
Trypanosoma brucei PAB1-binding protein , putative 0.01 0.0483 1
Trypanosoma cruzi hypothetical protein, conserved 0.006 0.02 0.4134
Trichomonas vaginalis glutaminase, putative 0.0312 0.1955 1
Echinococcus granulosus Smad4 0.01 0.048 0.1645
Brugia malayi TAR-binding protein 0.0451 0.2919 0.2919
Trichomonas vaginalis conserved hypothetical protein 0.006 0.02 0.0493
Entamoeba histolytica hypothetical protein 0.0182 0.1051 1
Trypanosoma brucei BRCA1 C Terminus (BRCT) domain containing protein, putative 0.006 0.02 0.4134
Treponema pallidum DNA ligase (lig) 0.006 0.02 0.0358
Brugia malayi topoisomerase 0.006 0.02 0.02
Entamoeba histolytica hypothetical protein 0.006 0.02 0.0967
Brugia malayi hypothetical protein 0.0182 0.1051 0.1051
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.6596 1
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.006 0.02 0.0358
Brugia malayi Smad1 0.01 0.048 0.048
Brugia malayi MH1 domain containing protein 0.01 0.048 0.048
Toxoplasma gondii ATPase, AAA family protein 0.006 0.02 0.2186
Loa Loa (eye worm) MH2 domain-containing protein 0.1469 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0104 0.0356
Loa Loa (eye worm) hypothetical protein 0.006 0.02 0.02
Schistosoma mansoni chromosome transmission fidelity factor 0.006 0.02 0.0682
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0162 0.0913 1
Schistosoma mansoni TGF-beta signal transducer Smad2 0.01 0.048 0.1641
Schistosoma mansoni tar DNA-binding protein 0.0451 0.2919 0.9975
Schistosoma mansoni hypothetical protein 0.0209 0.1239 0.4232
Echinococcus multilocularis Smad4 0.01 0.048 0.0728
Schistosoma mansoni hypothetical protein 0.0452 0.2927 1
Brugia malayi RNA binding protein 0.0451 0.2919 0.2919
Loa Loa (eye worm) hypothetical protein 0.006 0.02 0.02
Echinococcus multilocularis mothers against decapentaplegic 2 0.0045 0.0095 0.0144
Loa Loa (eye worm) Smad1 0.01 0.048 0.048
Loa Loa (eye worm) nuclear factor I 0.0055 0.0169 0.0169
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0162 0.0913 1
Echinococcus granulosus mothers against decapentaplegic 6 0.0045 0.0095 0.0326
Trichomonas vaginalis conserved hypothetical protein 0.006 0.02 0.0493
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0209 0.1239 0.1878
Trypanosoma cruzi PAB1-binding protein , putative 0.01 0.0483 1
Echinococcus granulosus tar DNA binding protein 0.0451 0.2919 1
Loa Loa (eye worm) glutaminase 0.0312 0.1955 0.1955
Loa Loa (eye worm) glutaminase 2 0.0312 0.1955 0.1955
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.006 0.02 0.0493
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0047 0.0109 0.0371
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0162 0.0913 0.1385
Schistosoma mansoni tar DNA-binding protein 0.0451 0.2919 0.9975
Echinococcus granulosus nibrin 0.006 0.02 0.0684
Onchocerca volvulus 0.006 0.02 0.1067
Leishmania major hypothetical protein, conserved 0.01 0.0483 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0104 0.0356
Schistosoma mansoni smad1 5 8 and 0.01 0.048 0.1641
Loa Loa (eye worm) hypothetical protein 0.0047 0.0109 0.0109
Toxoplasma gondii LsmAD domain-containing protein 0.01 0.0483 0.5288
Trypanosoma cruzi PAB1-binding protein , putative 0.01 0.0483 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0095 0.0095
Loa Loa (eye worm) transcription factor SMAD2 0.1469 1 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0162 0.0913 1
Echinococcus granulosus replication factor c subunit 1 0.006 0.02 0.0684
Loa Loa (eye worm) hypothetical protein 0.01 0.0483 0.0483
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0104 0.0357
Schistosoma mansoni tar DNA-binding protein 0.0451 0.2919 0.9975
Brugia malayi hypothetical protein 0.0065 0.0235 0.0235
Echinococcus granulosus mothers against decapentaplegic 5 0.01 0.048 0.1645
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.006 0.02 0.02
Loa Loa (eye worm) MH2 domain-containing protein 0.01 0.048 0.048
Schistosoma mansoni topbp1 0.006 0.02 0.0682
Trichomonas vaginalis conserved hypothetical protein 0.006 0.02 0.0493
Loa Loa (eye worm) MH2 domain-containing protein 0.0045 0.0095 0.0095
Schistosoma mansoni tar DNA-binding protein 0.0451 0.2919 0.9975
Loa Loa (eye worm) hypothetical protein 0.0055 0.0169 0.0169
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0106 0.0524 0.4744
Loa Loa (eye worm) hypothetical protein 0.0162 0.0913 0.0913
Loa Loa (eye worm) hypothetical protein 0.0452 0.2927 0.2927
Loa Loa (eye worm) TAR-binding protein 0.0451 0.2919 0.2919
Brugia malayi Probable ClpP-like protease 0.0162 0.0913 0.0913
Schistosoma mansoni smad 0.0045 0.0095 0.0325
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0162 0.0913 0.4065
Brugia malayi DKFZp564C0469 protein 0.006 0.02 0.02
Schistosoma mansoni smad1 5 8 and 0.01 0.048 0.1641
Echinococcus granulosus GPCR family 2 0.0209 0.1239 0.4243
Brugia malayi MH1 domain containing protein 0.0055 0.0169 0.0169
Trypanosoma cruzi hypothetical protein, conserved 0.006 0.02 0.4134
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0045 0.0098 0.0148
Entamoeba histolytica hypothetical protein 0.0182 0.1051 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0162 0.0913 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0182 0.1051 0.1593
Echinococcus multilocularis TGF beta signal transducer SmadC 0.01 0.048 0.0728
Brugia malayi RNA recognition motif domain containing protein 0.0451 0.2919 0.2919
Loa Loa (eye worm) hypothetical protein 0.006 0.02 0.02
Brugia malayi N-terminal motif family protein 0.0185 0.1074 0.1074
Brugia malayi hypothetical protein 0.006 0.02 0.02
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0104 0.0104
Brugia malayi Calcitonin receptor-like protein seb-1 0.0661 0.4381 0.4381
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0047 0.0109 0.0109
Brugia malayi hypothetical protein 0.006 0.02 0.02
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0104 0.0357
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0056 0.0173 0.1896
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0209 0.1239 0.4243
Brugia malayi MH2 domain containing protein 0.01 0.048 0.048
Loa Loa (eye worm) MH1 domain-containing protein 0.0045 0.0095 0.0095
Trichomonas vaginalis conserved hypothetical protein 0.006 0.02 0.0493
Toxoplasma gondii Ulp1 protease family, C-terminal catalytic domain-containing protein 0.0047 0.0109 0.1189
Echinococcus granulosus TGF beta signal transducer SmadC 0.01 0.048 0.1645
Giardia lamblia Replication factor C, subunit 1 0.006 0.02 0.5
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0162 0.0913 1
Schistosoma mansoni hypothetical protein 0.0209 0.1239 0.4232

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.3078 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (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, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 12.9953 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) 20.5962 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) = 28.1838 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) 30.1313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] 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
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.

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