Detailed information for compound 1418824

Basic information

Technical information
  • TDR Targets ID: 1418824
  • Name: N-[1-[[3-(dimethylsulfamoyl)phenyl]amino]-4-m ethyl-1-oxopentan-2-yl]-2-methylbenzamide
  • MW: 431.548 | Formula: C22H29N3O4S
  • H donors: 2 H acceptors: 4 LogP: 3.34 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CC(C(=O)Nc1cccc(c1)S(=O)(=O)N(C)C)NC(=O)c1ccccc1C)C
  • InChi: 1S/C22H29N3O4S/c1-15(2)13-20(24-21(26)19-12-7-6-9-16(19)3)22(27)23-17-10-8-11-18(14-17)30(28,29)25(4)5/h6-12,14-15,20H,13H2,1-5H3,(H,23,27)(H,24,26)
  • InChiKey: KMYGUFLMGDHQOE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[1-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]-3-methyl-butyl]-2-methyl-benzamide
  • N-[1-[[[3-(dimethylsulfamoyl)phenyl]amino]-oxomethyl]-3-methylbutyl]-2-methylbenzamide
  • N-[1-[[3-(dimethylsulfamoyl)phenyl]amino]-4-methyl-1-oxo-pentan-2-yl]-2-methyl-benzamide
  • MLS001002206
  • SMR000368727
  • T5288764

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens huntingtin Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein 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 mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein 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
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K10772 AP endonuclease 2, 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
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 ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein 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
Schistosoma mansoni ap endonuclease 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 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
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 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
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase 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 japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related 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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein 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
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.005 0.0408 0.486
Loa Loa (eye worm) MH2 domain-containing protein 0.0026 0.0083 0.0083
Loa Loa (eye worm) hypothetical protein 0.018 0.214 0.214
Toxoplasma gondii exonuclease III APE 0.0023 0.0041 0.0511
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.005 0.0408 0.486
Loa Loa (eye worm) hypothetical protein 0.0399 0.5051 0.5051
Schistosoma mansoni smad 0.0026 0.0083 0.0083
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.018 0.214 0.214
Trypanosoma cruzi PAB1-binding protein , putative 0.008 0.0797 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.005 0.0408 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.0041 0.5
Schistosoma mansoni tar DNA-binding protein 0.0771 1 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.005 0.0408 0.486
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0474 0.0474
Loa Loa (eye worm) hypothetical protein 0.0148 0.1707 0.1707
Schistosoma mansoni tar DNA-binding protein 0.0771 1 1
Brugia malayi MH2 domain containing protein 0.0026 0.0083 0.0083
Schistosoma mansoni hypothetical protein 0.018 0.214 0.214
Echinococcus multilocularis mothers against decapentaplegic 5 0.0026 0.0083 0.0083
Brugia malayi hypothetical protein 0.0051 0.0422 0.0422
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0474 0.0474
Brugia malayi Latrophilin receptor protein 2 0.018 0.214 0.214
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.005 0.0408 0.486
Echinococcus granulosus tar DNA binding protein 0.0771 1 1
Brugia malayi TAR-binding protein 0.0771 1 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.018 0.214 0.214
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0474 0.0474
Schistosoma mansoni tar DNA-binding protein 0.0771 1 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.018 0.214 0.214
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0036 0.0213 0.0213
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.005 0.0408 0.0408
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0041 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0041 0.5
Echinococcus granulosus smad 0.0026 0.0083 0.0083
Schistosoma mansoni hypothetical protein 0.0036 0.0213 0.0213
Brugia malayi MH1 domain containing protein 0.0026 0.0083 0.0083
Schistosoma mansoni Smad4 0.0026 0.0083 0.0083
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.018 0.214 0.214
Brugia malayi hypothetical protein 0.0148 0.1707 0.1707
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0041 0.0041
Onchocerca volvulus Huntingtin homolog 0.0148 0.1707 0.338
Brugia malayi N-terminal motif family protein 0.0399 0.5051 0.5051
Toxoplasma gondii LsmAD domain-containing protein 0.008 0.0797 1
Leishmania major hypothetical protein, conserved 0.008 0.0797 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.0026 0.0083 0.0083
Echinococcus multilocularis GPCR, family 2 0.018 0.214 0.214
Echinococcus multilocularis isocitrate dehydrogenase 0.005 0.0408 0.0408
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0041 0.5
Schistosoma mansoni smad1 5 8 and 0.0026 0.0083 0.0083
Schistosoma mansoni hypothetical protein 0.018 0.214 0.214
Echinococcus multilocularis tar DNA binding protein 0.0771 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0771 1 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0041 0.0041
Echinococcus multilocularis smad 0.0026 0.0083 0.0083
Plasmodium vivax ataxin-2 like protein, putative 0.008 0.0797 1
Schistosoma mansoni tar DNA-binding protein 0.0771 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0474 0.0474
Schistosoma mansoni ap endonuclease 0.0023 0.0041 0.0041
Brugia malayi Isocitrate dehydrogenase 0.005 0.0408 0.0408
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.005 0.0408 0.486
Brugia malayi Smad1 0.0026 0.0083 0.0083
Echinococcus granulosus GPCR family 2 0.018 0.214 0.214
Loa Loa (eye worm) hypothetical protein 0.008 0.0797 0.0797
Brugia malayi latrophilin 2 splice variant baaae 0.039 0.4927 0.4927
Toxoplasma gondii isocitrate dehydrogenase 0.005 0.0408 0.5123
Trypanosoma brucei PAB1-binding protein , putative 0.008 0.0797 1
Loa Loa (eye worm) hypothetical protein 0.057 0.7329 0.7329
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.005 0.0408 0.0408
Toxoplasma gondii isocitrate dehydrogenase 0.005 0.0408 0.5123
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0474 0.0474
Brugia malayi isocitrate dehydrogenase 0.005 0.0408 0.0408
Trypanosoma cruzi PAB1-binding protein , putative 0.008 0.0797 1
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0026 0.0083 0.0083
Schistosoma mansoni smad1 5 8 and 0.0026 0.0083 0.0083
Loa Loa (eye worm) pigment dispersing factor receptor c 0.057 0.7329 0.7329
Schistosoma mansoni hypothetical protein 0.018 0.214 0.214
Schistosoma mansoni smad1 5 8 and 0.0026 0.0083 0.0083
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.005 0.0408 0.0408
Loa Loa (eye worm) hypothetical protein 0.017 0.2 0.2
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0474 0.0474
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0026 0.0083 0.0083
Brugia malayi hypothetical protein 0.008 0.0797 0.0797
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.018 0.214 0.214
Schistosoma mansoni hypothetical protein 0.018 0.214 0.214
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0041 0.5
Brugia malayi MH2 domain containing protein 0.0379 0.4788 0.4788
Loa Loa (eye worm) MH2 domain-containing protein 0.0379 0.4788 0.4788
Schistosoma mansoni tar DNA-binding protein 0.0771 1 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0041 0.0041
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0399 0.5051 1
Loa Loa (eye worm) TAR-binding protein 0.0771 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0474 0.0474
Plasmodium falciparum ataxin-2 like protein, putative 0.008 0.0797 1
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0041 0.0041
Brugia malayi Calcitonin receptor-like protein seb-1 0.057 0.7329 0.7329
Loa Loa (eye worm) hypothetical protein 0.0148 0.1707 0.1707
Brugia malayi hypothetical protein 0.017 0.2 0.2
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0036 0.0213 0.0213
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0771 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.008 0.0797 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.005 0.0408 0.0408
Loa Loa (eye worm) MH1 domain-containing protein 0.0026 0.0083 0.0083
Onchocerca volvulus Huntingtin homolog 0.0148 0.1707 0.338
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0041 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0041 0.5
Brugia malayi MH2 domain containing protein 0.0026 0.0083 0.0083
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0474 0.0474
Loa Loa (eye worm) transcription factor SMAD2 0.0379 0.4788 0.4788
Loa Loa (eye worm) hypothetical protein 0.039 0.4927 0.4927
Trypanosoma brucei isocitrate dehydrogenase, putative 0.005 0.0408 0.486
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.005 0.0408 0.0408
Schistosoma mansoni hypothetical protein 0.039 0.4927 0.4927
Echinococcus granulosus mothers against decapentaplegic 5 0.0026 0.0083 0.0083
Echinococcus granulosus Smad4 0.0026 0.0083 0.0083
Loa Loa (eye worm) Smad1 0.0026 0.0083 0.0083
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.005 0.0408 0.486
Loa Loa (eye worm) latrophilin receptor protein 2 0.018 0.214 0.214
Onchocerca volvulus 0.017 0.2 0.3959
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.005 0.0408 0.0408
Loa Loa (eye worm) RNA binding protein 0.0771 1 1
Brugia malayi MH1 domain containing protein 0.0026 0.0083 0.0083
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.005 0.0408 0.0408
Echinococcus multilocularis Smad4 0.0026 0.0083 0.0083
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0474 0.0474
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.057 0.7329 0.7329
Schistosoma mansoni ap endonuclease 0.0023 0.0041 0.0041

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0045 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.5012 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 5.6234 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.081 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) 32.6294 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

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.

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