Detailed information for compound 1499516

Basic information

Technical information
  • TDR Targets ID: 1499516
  • Name: 4-[4-(2-nitrophenoxy)phenyl]sulfonylmorpholin e
  • MW: 364.373 | Formula: C16H16N2O6S
  • H donors: 0 H acceptors: 4 LogP: 2.05 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1ccccc1Oc1ccc(cc1)S(=O)(=O)N1CCOCC1
  • InChi: 1S/C16H16N2O6S/c19-18(20)15-3-1-2-4-16(15)24-13-5-7-14(8-6-13)25(21,22)17-9-11-23-12-10-17/h1-8H,9-12H2
  • InChiKey: GQSXMRYZVQPANB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • T5430319
  • ZINC06552348

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Human immunodeficiency virus 1 Aberrant vpr protein 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
Echinococcus granulosus guanine nucleotide binding protein Gs 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
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:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, 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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
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 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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
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 transcription factor LCR-F1 0.0043 0.0126 0.014
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.0222 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0777 0.0732
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.0222 1 0.5
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0072 0.1696 0.5
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.0222 1 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0777 0.0862
Plasmodium vivax acyl-CoA synthetase, putative 0.0127 0.4752 0.5
Echinococcus multilocularis geminin 0.0205 0.9015 1
Schistosoma mansoni hypothetical protein 0.0043 0.0126 0.014
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.105 0.105
Mycobacterium ulcerans hypothetical protein 0.0222 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0777 0.0732
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0777 0.0862
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.0222 1 1
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0072 0.1696 0.5
Echinococcus granulosus geminin 0.0205 0.9015 1
Schistosoma mansoni acetolactate synthase 0.019 0.8215 0.9113
Entamoeba histolytica hypothetical protein 0.0043 0.0126 0.5
Loa Loa (eye worm) ILVBL protein 0.0135 0.516 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0777 0.1505
Entamoeba histolytica hypothetical protein 0.0043 0.0126 0.5
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0072 0.1696 0.5
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0127 0.4752 1
Loa Loa (eye worm) thiamine pyrophosphate enzyme 0.0128 0.4764 0.9232
Mycobacterium ulcerans acetolactate synthase 0.0127 0.4752 0.368
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.105 0.2036
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0777 0.0777
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0777 0.0862
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0777 0.0732
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.105 0.105
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.0222 1 1
Plasmodium falciparum acyl-CoA synthetase 0.0127 0.4752 0.5
Schistosoma mansoni acetolactate synthase 0.019 0.8215 0.9113
Brugia malayi hypothetical protein 0.0043 0.0126 0.0126
Schistosoma mansoni hypothetical protein 0.0205 0.9015 1
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0127 0.4752 0.368
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0777 0.0732
Schistosoma mansoni hypothetical protein 0.0205 0.9015 1
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0072 0.1696 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.105 0.2036
Entamoeba histolytica hypothetical protein 0.0043 0.0126 0.5
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.0222 1 1
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0127 0.4752 0.368
Entamoeba histolytica hypothetical protein 0.0043 0.0126 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.631 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 5.1735 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.8584 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 6.5733 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 7.0795 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.9433 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.5821 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 14.1254 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) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
Plasmodium falciparum ChEMBL23

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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