Detailed information for compound 1443524

Basic information

Technical information
  • TDR Targets ID: 1443524
  • Name: 2-(carbamoylamino)-N-[3-[(4-fluorophenyl)sulf onylamino]-4-methoxyphenyl]-4-methylsulfanylb utanamide
  • MW: 470.538 | Formula: C19H23FN4O5S2
  • H donors: 4 H acceptors: 4 LogP: 1.51 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSCCC(C(=O)Nc1ccc(c(c1)NS(=O)(=O)c1ccc(cc1)F)OC)NC(=O)N
  • InChi: 1S/C19H23FN4O5S2/c1-29-17-8-5-13(22-18(25)15(9-10-30-2)23-19(21)26)11-16(17)24-31(27,28)14-6-3-12(20)4-7-14/h3-8,11,15,24H,9-10H2,1-2H3,(H,22,25)(H3,21,23,26)
  • InChiKey: CGLZKIIDJSGJIW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxy-phenyl]-4-methylsulfanyl-2-ureido-butanamide
  • N-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]-4-(methylthio)-2-ureidobutanamide
  • N-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxy-phenyl]-4-(methylthio)-2-ureido-butyramide
  • 2-(aminocarbonylamino)-N-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxy-phenyl]-4-methylsulfanyl-butanamide
  • T5231662
  • MLS000761554
  • SMR000371662

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis 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
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
Treponema pallidum exodeoxyribonuclease (exoA) 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
Schistosoma japonicum ko:K10771 AP endonuclease 1, 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 ap endonuclease 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
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein 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
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease 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
Echinococcus granulosus guanine nucleotide binding protein Gs 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
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 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
Neospora caninum hypothetical protein 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
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative 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
Trypanosoma brucei apurinic/apyrimidinic endonuclease, 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
Theileria parva hypothetical protein 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
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
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein 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
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein 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
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 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
Cryptosporidium parvum conserved hypothetical protein 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
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
Echinococcus granulosus lysine specific histone demethylase 1A 0.0358 0.9172 1
Echinococcus multilocularis protoporphyrinogen oxidase 0.0073 0.1368 0.1492
Plasmodium vivax hypothetical protein, conserved 0.0073 0.1368 1
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0358 0.9172 1
Echinococcus multilocularis 0.0073 0.1368 0.1492
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0073 0.1368 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.089 0.0971
Loa Loa (eye worm) hypothetical protein 0.0103 0.2197 0.2197
Entamoeba histolytica SWIRM domain protein 0.003 0.0207 1
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0073 0.1368 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.089 0.0971
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0073 0.1368 1
Toxoplasma gondii SWIRM domain-containing protein 0.003 0.0207 0.1511
Brugia malayi SWIRM domain containing protein 0.003 0.0207 0.0207
Loa Loa (eye worm) hypothetical protein 0.0388 1 1
Trichomonas vaginalis conserved hypothetical protein 0.003 0.0207 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0073 0.1368 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.089 0.0971
Onchocerca volvulus 0.0388 1 0.5
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0073 0.1368 0.5
Mycobacterium ulcerans monoamine oxidase 0.0073 0.1368 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0358 0.9172 1
Echinococcus multilocularis SWI:SNF complex subunit SMARCC2 0.003 0.0207 0.0225
Mycobacterium tuberculosis Conserved hypothetical protein 0.0073 0.1368 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.089 0.0971
Giardia lamblia hypothetical protein 0.003 0.0207 1
Entamoeba histolytica hypothetical protein 0.003 0.0207 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.1368 0.1368
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0073 0.1368 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.1368 0.1368
Loa Loa (eye worm) hypothetical protein 0.003 0.0207 0.0207
Loa Loa (eye worm) hypothetical protein 0.0358 0.9172 0.9172
Schistosoma mansoni SWI/SNF complex-related 0.003 0.0207 0.0225
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0073 0.1368 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.089 0.0971
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0073 0.1368 0.1492
Echinococcus granulosus SWI:SNF complex subunit SMARCC2 0.003 0.0207 0.0225
Schistosoma mansoni amine oxidase 0.0073 0.1368 0.1492
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.089 0.089
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0073 0.1368 1
Schistosoma mansoni amine oxidase 0.0073 0.1368 0.1492
Loa Loa (eye worm) hypothetical protein 0.0358 0.9172 0.9172
Leishmania major UDP-galactopyranose mutase 0.0073 0.1368 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0073 0.1368 0.1492
Plasmodium vivax hypothetical protein, conserved 0.0073 0.1368 1
Brugia malayi hypothetical protein 0.0073 0.1368 0.1368
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.089 0.0971
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.089 0.089
Mycobacterium ulcerans oxidoreductase 0.0073 0.1368 1
Brugia malayi amine oxidase, flavin-containing family protein 0.0103 0.2197 0.2197
Mycobacterium tuberculosis Possible oxidoreductase 0.0073 0.1368 1
Trichomonas vaginalis conserved hypothetical protein 0.003 0.0207 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.089 0.0971
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0073 0.1368 1
Toxoplasma gondii histone lysine-specific demethylase 0.0073 0.1368 1
Chlamydia trachomatis protoporphyrinogen oxidase 0.0073 0.1368 0.5
Entamoeba histolytica SWIRM domain protein 0.003 0.0207 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0073 0.1368 1
Plasmodium falciparum protoporphyrinogen oxidase 0.0073 0.1368 1
Mycobacterium ulcerans dehydrogenase 0.0073 0.1368 1
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0073 0.1368 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.9953 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) 15.8489 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] 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.