Detailed information for compound 1395058

Basic information

Technical information
  • TDR Targets ID: 1395058
  • Name: 2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-nitrob enzoyl)amino]prop-2-enoyl]amino]-4-methylsulf anylbutanoic acid
  • MW: 487.482 | Formula: C22H21N3O8S
  • H donors: 3 H acceptors: 6 LogP: 2.95 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSCCC(C(=O)O)NC(=O)/C(=C/c1ccc2c(c1)OCO2)/NC(=O)c1cccc(c1)[N+](=O)[O-]
  • InChi: 1S/C22H21N3O8S/c1-34-8-7-16(22(28)29)23-21(27)17(9-13-5-6-18-19(10-13)33-12-32-18)24-20(26)14-3-2-4-15(11-14)25(30)31/h2-6,9-11,16H,7-8,12H2,1H3,(H,23,27)(H,24,26)(H,28,29)/b17-9-
  • InChiKey: DLIQXUZVQZDIAU-MFOYZWKCSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-nitrobenzoyl)amino]prop-2-enoyl]amino]-4-methylsulfanyl-butanoic acid
  • 2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[[(3-nitrophenyl)-oxomethyl]amino]-1-oxoprop-2-enyl]amino]-4-(methylthio)butanoic acid
  • 2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-nitrobenzoyl)amino]acryloyl]amino]-4-(methylthio)butyric acid
  • 2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-nitrophenyl)carbonylamino]prop-2-enoyl]amino]-4-methylsulfanyl-butanoic acid
  • MLS000689699
  • N-{(2Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-nitrobenzoyl)amino]prop-2-enoyl}methionine
  • SMR000312943

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens v-ets avian erythroblastosis virus E26 oncogene homolog Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
Schistosoma japonicum ko:K09435 transcriptional regulator ERG, putative Get druggable targets OG5_131947 All targets in OG5_131947
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
Loa Loa (eye worm) fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Schistosoma mansoni ets-related Get druggable targets OG5_131947 All targets in OG5_131947
Echinococcus multilocularis guanine nucleotide binding protein G(s) 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
Brugia malayi Fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 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
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) fli-1 protein 0.0265 0.6568 0.6466
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0394 1 1
Echinococcus multilocularis GA binding protein alpha chain 0.0087 0.1811 0.0951
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0951 0.0951
Schistosoma mansoni serine/threonine protein kinase 0.0394 1 1
Brugia malayi Fli-1 protein 0.0265 0.6568 0.6568
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0288 0.5
Schistosoma mansoni gabp alpha 0.0087 0.1811 0.0951
Giardia lamblia Kinase, CMGC MAPK 0.0394 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0075 0.1472 0.1219
Echinococcus granulosus GA binding protein alpha chain 0.0087 0.1811 0.0951
Brugia malayi Ets-domain containing protein 0.0087 0.1811 0.1811
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0288 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0394 1 1
Trypanosoma brucei protein kinase, putative 0.0394 1 1
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0087 0.1811 0.1568
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0394 1 1
Brugia malayi Ets-domain containing protein 0.0087 0.1811 0.1811
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0394 1 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0394 1 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0394 1 1
Echinococcus granulosus mitogen activated protein kinase 0.0394 1 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0394 1 1
Echinococcus multilocularis mitogen activated protein kinase 0.0394 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0288 0.5
Brugia malayi hypothetical protein 0.003 0.0288 0.0288
Trichomonas vaginalis CMGC family protein kinase 0.0394 1 0.5
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0394 1 1
Schistosoma mansoni ets-related 0.0265 0.6568 0.6207
Trichomonas vaginalis CMGC family protein kinase 0.0394 1 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0951 0.0682
Trichomonas vaginalis CMGC family protein kinase 0.0394 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0394 1 0.5
Echinococcus granulosus mitogen activated protein kinase 3 0.0394 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0394 1 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0394 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.4467 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 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) 28.1838 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 112.2018 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction: HTRF assay against cherry picks. (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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