Detailed information for compound 1585907

Basic information

Technical information
  • TDR Targets ID: 1585907
  • Name: (4-nitrophenyl)methyl 3-[(3,4-dimethylphenyl) sulfonylamino]propanoate
  • MW: 392.426 | Formula: C18H20N2O6S
  • H donors: 1 H acceptors: 5 LogP: 2.76 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(OCc1ccc(cc1)[N+](=O)[O-])CCNS(=O)(=O)c1ccc(c(c1)C)C
  • InChi: 1S/C18H20N2O6S/c1-13-3-8-17(11-14(13)2)27(24,25)19-10-9-18(21)26-12-15-4-6-16(7-5-15)20(22)23/h3-8,11,19H,9-10,12H2,1-2H3
  • InChiKey: LWNFRGAQWRUAMC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[(3,4-dimethylphenyl)sulfonylamino]propanoic acid (4-nitrophenyl)methyl ester
  • 3-[(3,4-dimethylphenyl)sulfonylamino]propionic acid (4-nitrobenzyl) ester
  • ZINC08037082
  • T5534172

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 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
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
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 TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, 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 japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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 RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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 japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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
Loa Loa (eye worm) proprotein convertase 2 0.0199 0.1765 0.1871
Leishmania major hypothetical protein, conserved 0.0351 0.46 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0199 0.1765 0.3204
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0317 0.3956 1
Loa Loa (eye worm) hypothetical protein 0.0316 0.3944 0.4181
Brugia malayi proprotein convertase 2 0.0492 0.7242 0.7242
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0199 0.1765 0.3204
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0199 0.1765 0.3204
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0199 0.1765 0.3204
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0199 0.1765 0.3204
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0351 0.46 0.5
Schistosoma mansoni tyrosine kinase 0.0122 0.0319 0.0338
Plasmodium falciparum cysteine repeat modular protein 1 0.0351 0.46 0.5
Echinococcus multilocularis glycoprotein Antigen 5 0.0221 0.2164 0.2988
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0317 0.3956 0.4194
Echinococcus multilocularis tissue type plasminogen activator 0.0351 0.46 0.6352
Echinococcus multilocularis Mastin 0.0221 0.2164 0.2988
Loa Loa (eye worm) TK/EGFR protein kinase 0.0122 0.0319 0.0338
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0199 0.1765 0.1871
Echinococcus granulosus epidermal growth factor receptor 0.0122 0.0319 0.0338
Brugia malayi Protein kinase domain containing protein 0.0351 0.46 0.46
Brugia malayi celfurPC protein 0.0465 0.6732 0.6732
Trypanosoma cruzi hypothetical protein, conserved 0.0351 0.46 0.5
Brugia malayi Kringle domain containing protein 0.0351 0.46 0.46
Schistosoma mansoni hypothetical protein 0.0144 0.0732 0.0776
Loa Loa (eye worm) hypothetical protein 0.0351 0.46 0.4876
Loa Loa (eye worm) TK/ROR protein kinase 0.0351 0.46 0.4876
Loa Loa (eye worm) endoprotease bli-4 0.0609 0.9433 1
Brugia malayi Furin-like cysteine rich region family protein 0.0122 0.0319 0.0319
Echinococcus granulosus glycoprotein Antigen 5 0.0221 0.2164 0.2294
Toxoplasma gondii kringle domain-containing protein 0.0351 0.46 1
Echinococcus granulosus Furin 1 0.0199 0.1765 0.1871
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0317 0.3956 1
Echinococcus granulosus enteropeptidase 0.0221 0.2164 0.2294
Schistosoma mansoni furin-1 (S08 family) 0.0324 0.4105 0.4351
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0221 0.2164 0.2294
Trichomonas vaginalis neuroendocrine convertase 2 precursor, putative 0.0168 0.1168 0.1353
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0199 0.1765 0.3204
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0317 0.3956 0.5462
Echinococcus granulosus neuroendocrine convertase 2 0.0492 0.7242 0.7677
Schistosoma mansoni hypothetical protein 0.0351 0.46 0.4876
Echinococcus granulosus furin 0.0609 0.9433 1
Echinococcus multilocularis neuroendocrine convertase 2 0.0492 0.7242 1
Loa Loa (eye worm) hypothetical protein 0.0171 0.1225 0.1299
Giardia lamblia Furin precursor putative serine protease 0.0168 0.1168 1
Echinococcus granulosus tissue type plasminogen activator 0.0351 0.46 0.4876
Loa Loa (eye worm) hypothetical protein 0.0609 0.9433 1
Brugia malayi endoprotease bli-4 precursor 0.0609 0.9433 0.9433
Echinococcus multilocularis Furin 1 0.0199 0.1765 0.2437
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0609 0.9433 1
Echinococcus granulosus Mastin 0.0221 0.2164 0.2294
Trichomonas vaginalis proprotein convertase subtilisin/kexin type, putative 0.0168 0.1168 0.1353
Echinococcus multilocularis 0.0465 0.6732 0.9296
Echinococcus multilocularis enteropeptidase 0.0221 0.2164 0.2988
Echinococcus multilocularis epidermal growth factor receptor 0.0122 0.0319 0.044
Onchocerca volvulus 0.0351 0.46 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.5119 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) 19.9526 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] 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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