Detailed information for compound 1423508

Basic information

Technical information
  • TDR Targets ID: 1423508
  • Name: [2-[[3-(dimethylsulfamoyl)phenyl]amino]-2-oxo ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
  • MW: 447.528 | Formula: C20H21N3O5S2
  • H donors: 1 H acceptors: 5 LogP: 2.55 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CCc1nc2c(s1)cccc2)OCC(=O)Nc1cccc(c1)S(=O)(=O)N(C)C
  • InChi: 1S/C20H21N3O5S2/c1-23(2)30(26,27)15-7-5-6-14(12-15)21-18(24)13-28-20(25)11-10-19-22-16-8-3-4-9-17(16)29-19/h3-9,12H,10-11,13H2,1-2H3,(H,21,24)
  • InChiKey: HEXBFPZSNLBCAK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-[[3-(dimethylsulfamoyl)phenyl]amino]-2-oxo-ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
  • 3-(1,3-benzothiazol-2-yl)propanoic acid [2-[[3-(dimethylsulfamoyl)phenyl]amino]-2-oxoethyl] ester
  • 3-(1,3-benzothiazol-2-yl)propionic acid [2-[[3-(dimethylsulfamoyl)phenyl]amino]-2-keto-ethyl] ester
  • MLS000568458
  • SMR000154589
  • T0507-9290

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
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 Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 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
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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 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
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
Schistosoma mansoni hypothetical protein 0.0183 0.6134 0.7666
Echinococcus multilocularis geminin 0.0183 0.6134 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0094 0.2828 0.3535
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0 0.5
Brugia malayi Pre-SET motif family protein 0.0251 0.8703 1
Schistosoma mansoni hypothetical protein 0.0039 0.076 0.0949
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.076 0.1238
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.076 0.1238
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0658 0.0823
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0658 0.0823
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.076 0.0949
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.0233 0.8001 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0094 0.2828 0.325
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0658 0.1073
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0094 0.2828 0.4611
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.0233 0.8001 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8703 1
Echinococcus granulosus geminin 0.0183 0.6134 1
Toxoplasma gondii preprocathepsin c precursor, putative 0.0233 0.8001 1
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.0233 0.8001 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0658 0.0823
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0 0.5
Trichomonas vaginalis set domain proteins, putative 0.0286 1 1
Entamoeba histolytica hypothetical protein 0.0039 0.076 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0 0.5
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0658 0.1073
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.0233 0.8001 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0233 0.8001 0.8001
Loa Loa (eye worm) hypothetical protein 0.0036 0.0658 0.0756
Brugia malayi hypothetical protein 0.0039 0.076 0.0873
Plasmodium vivax SET domain protein, putative 0.0036 0.0658 0.0823
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0094 0.2828 0.3535
Entamoeba histolytica hypothetical protein 0.0039 0.076 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0658 0.0823
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.0233 0.8001 1
Brugia malayi Pre-SET motif family protein 0.0036 0.0658 0.0756
Toxoplasma gondii cathepsin CPC1 0.0233 0.8001 1
Entamoeba histolytica hypothetical protein 0.0039 0.076 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0608 0.0992
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0658 0.1073
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0094 0.2828 0.325
Schistosoma mansoni hypothetical protein 0.0183 0.6134 0.7666
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0094 0.2828 0.3535
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0658 0.0823
Entamoeba histolytica hypothetical protein 0.0039 0.076 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0094 0.2828 0.4611
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0094 0.2828 0.4611
Giardia lamblia Dipeptidyl-peptidase I precursor 0.0233 0.8001 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0094 0.2828 0.4611

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.9953 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 3.5481 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 (binding) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 37.933 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

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.

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