Detailed information for compound 1704200

Basic information

Technical information
  • TDR Targets ID: 1704200
  • Name: [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-y l]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
  • MW: 422.495 | Formula: C20H26N2O6S
  • H donors: 0 H acceptors: 4 LogP: 1.66 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCn1c(C)cc(c1C)C(=O)COC(=O)c1ccc(cc1)S(=O)(=O)N(C)C
  • InChi: 1S/C20H26N2O6S/c1-14-12-18(15(2)22(14)10-11-27-5)19(23)13-28-20(24)16-6-8-17(9-7-16)29(25,26)21(3)4/h6-9,12H,10-11,13H2,1-5H3
  • InChiKey: KTDUQIDWJCEMJP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[1-(2-methoxyethyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethyl] 4-(dimethylsulfamoyl)benzoate
  • 4-(dimethylsulfamoyl)benzoic acid [2-[1-(2-methoxyethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester
  • 4-(dimethylsulfamoyl)benzoic acid [2-keto-2-[1-(2-methoxyethyl)-2,5-dimethyl-pyrrol-3-yl]ethyl] ester
  • T0520-6295
  • ZINC03294404

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative 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
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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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
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
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0426 0.0349 0.0349
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.0666 0.0657 0.5
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0466 0.04 0.04
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0469 0.0404 0.0404
Echinococcus multilocularis survival motor neuron protein 1 0.0228 0.0095 0.5
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0466 0.04 0.04
Treponema pallidum penicillin-binding protein (pbp-1) 0.0666 0.0657 0.7692
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0166 0.0014 0.0014
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0466 0.04 0.04
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.1224 0.1376 1
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0158 0.0004 0.0004
Schistosoma mansoni glutaminase 0.0266 0.0143 0.0432
Loa Loa (eye worm) glutaminase 0.0266 0.0143 1
Mycobacterium ulcerans glutaminase 0.0266 0.0143 0.0143
Echinococcus granulosus survival motor neuron protein 1 0.0228 0.0095 0.5
Treponema pallidum penicillin-binding protein (pbp-3) 0.0819 0.0854 1
Trichomonas vaginalis conserved hypothetical protein 0.0469 0.0404 1
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.033 0.0225 0.0225
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.0664 0.0655 0.0655
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0166 0.0014 0.0014
Treponema pallidum penicillin-binding protein (pbp-2) 0.0469 0.0404 0.4734
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.033 0.0225 0.0225
Mycobacterium tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 0.793 1 1
Mycobacterium ulcerans penicillin-binding protein PbpA 0.033 0.0225 0.0225
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0469 0.0404 0.0404
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.793 1 1
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0426 0.0349 0.0349
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0426 0.0349 0.0349
Loa Loa (eye worm) glutaminase 2 0.0266 0.0143 1
Chlamydia trachomatis transglycolase/transpeptidase 0.0666 0.0657 1
Brugia malayi glutaminase DH11.1 0.0266 0.0143 1

Activities

Activity type Activity value Assay description Source 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

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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