Detailed information for compound 1443275

Basic information

Technical information
  • TDR Targets ID: 1443275
  • Name: 2-[[2-(ethoxy-methylphosphinothioyl)sulfanyla cetyl]amino]propanoic acid
  • MW: 285.321 | Formula: C8H16NO4PS2
  • H donors: 2 H acceptors: 3 LogP: 1.3 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CP(=S)(SCC(=O)NC(C(=O)O)C)OCC
  • InChi: 1S/C8H16NO4PS2/c1-4-13-14(3,15)16-5-7(10)9-6(2)8(11)12/h6H,4-5H2,1-3H3,(H,9,10)(H,11,12)
  • InChiKey: AEKMYNBLUOOBNJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[2-(ethoxy-methyl-phosphinothioyl)sulfanylacetyl]amino]propanoic acid
  • 2-[[2-[(ethoxy-methylphosphinothioyl)thio]-1-oxoethyl]amino]propanoic acid
  • 2-[[2-[(ethoxy-methyl-thiophosphoryl)thio]acetyl]amino]propionic acid
  • 2-[2-(ethoxy-methyl-phosphinothioyl)sulfanylethanoylamino]propanoic acid
  • MLS000104734
  • SMR000054667
  • BIM-0049830.P001
  • CBMicro_049640

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi hypothetical protein 0.0084 0.0402 0.0402
Onchocerca volvulus Slit protein homolog 0.042 0.3054 0.3054
Onchocerca volvulus Neurogenic locus notch homolog 0.042 0.3054 0.3054
Loa Loa (eye worm) hypothetical protein 0.13 1 1
Echinococcus granulosus notch 0.042 0.3054 0.3042
Onchocerca volvulus 0.042 0.3054 0.3054
Schistosoma mansoni hypothetical protein 0.042 0.3054 0.3054
Schistosoma mansoni hypothetical protein 0.042 0.3054 0.3054
Brugia malayi Animal haem peroxidase family protein 0.13 1 1
Brugia malayi Delta serrate ligand family protein 0.042 0.3054 0.3054
Schistosoma mansoni hypothetical protein 0.0035 0.0017 0.0017
Onchocerca volvulus Peroxidasin homolog 0.13 1 1
Onchocerca volvulus Neurogenic locus notch protein homolog 0.042 0.3054 0.3054
Schistosoma mansoni hypothetical protein 0.042 0.3054 0.3054
Brugia malayi follicle stimulating hormone receptor 0.028 0.1947 0.1947
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.042 0.3054 0.3054
Echinococcus multilocularis survival motor neuron protein 1 0.0162 0.1019 0.1003
Loa Loa (eye worm) hypothetical protein 0.042 0.3054 0.2763
Loa Loa (eye worm) hypothetical protein 0.042 0.3054 0.2763
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.7469 0.7465
Brugia malayi hypothetical protein 0.0162 0.1019 0.1019
Brugia malayi EGF-like domain containing protein 0.042 0.3054 0.3054
Onchocerca volvulus 0.042 0.3054 0.3054
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0318 0.5
Schistosoma mansoni cell polarity protein 0.042 0.3054 0.3054
Brugia malayi notch-like transmembrane receptor 0.042 0.3054 0.3054
Loa Loa (eye worm) animal heme peroxidase 0.13 1 1
Loa Loa (eye worm) hypothetical protein 0.13 1 1
Brugia malayi EGF-like domain containing protein 0.042 0.3054 0.3054
Onchocerca volvulus Huntingtin homolog 0.0084 0.0402 0.0402
Echinococcus multilocularis neural cadherin 0.042 0.3054 0.3042
Loa Loa (eye worm) hypothetical protein 0.042 0.3054 0.2763
Onchocerca volvulus Peroxidase homolog 0.13 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0318 0.5
Toxoplasma gondii EGF family domain-containing protein 0.042 0.3054 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 0.1947 0.161
Loa Loa (eye worm) hypothetical protein 0.042 0.3054 0.2763
Loa Loa (eye worm) hypothetical protein 0.042 0.3054 0.2763
Loa Loa (eye worm) hypothetical protein 0.042 0.3054 0.2763
Schistosoma mansoni notch 0.042 0.3054 0.3054
Echinococcus multilocularis neurogenic locus notch protein 0.042 0.3054 0.3042
Echinococcus granulosus peroxidasin 0.13 1 1
Echinococcus granulosus neurogenic locus notch protein 0.042 0.3054 0.3042
Schistosoma mansoni notch 0.042 0.3054 0.3054
Echinococcus granulosus delta-like protein 1 0.042 0.3054 0.3042
Loa Loa (eye worm) hypothetical protein 0.042 0.3054 0.2763
Brugia malayi Calcium binding EGF domain containing protein 0.042 0.3054 0.3054
Loa Loa (eye worm) animal heme peroxidase 0.13 1 1
Schistosoma mansoni hypothetical protein 0.042 0.3054 0.3054
Brugia malayi EGF-like domain containing protein 0.042 0.3054 0.3054
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0318 0.0318
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0318 0.5
Brugia malayi EGF-like domain containing protein 0.042 0.3054 0.3054
Brugia malayi Peroxidasin 0.13 1 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0158 0.0984 1
Loa Loa (eye worm) hypothetical protein 0.042 0.3054 0.2763
Loa Loa (eye worm) hypothetical protein 0.042 0.3054 0.2763
Brugia malayi EGF-like domain containing protein 0.042 0.3054 0.3054
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0318 0.0301
Onchocerca volvulus Peroxidasin homolog 0.13 1 1
Loa Loa (eye worm) hypothetical protein 0.042 0.3054 0.2763
Onchocerca volvulus Huntingtin homolog 0.0084 0.0402 0.0402
Brugia malayi Cadherin domain containing protein 0.042 0.3054 0.3054
Loa Loa (eye worm) hypothetical protein 0.042 0.3054 0.2763
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0318 0.0301
Loa Loa (eye worm) hypothetical protein 0.042 0.3054 0.2763
Brugia malayi Animal haem peroxidase family protein 0.13 1 1
Schistosoma mansoni hypothetical protein 0.042 0.3054 0.3054
Brugia malayi Animal haem peroxidase family protein 0.13 1 1
Schistosoma mansoni slit 0.042 0.3054 0.3054
Loa Loa (eye worm) hypothetical protein 0.13 1 1
Schistosoma mansoni notch 0.042 0.3054 0.3054
Echinococcus granulosus protein jagged 1 0.042 0.3054 0.3042
Loa Loa (eye worm) hypothetical protein 0.042 0.3054 0.2763
Loa Loa (eye worm) animal heme peroxidase 0.13 1 1
Brugia malayi Calcium binding EGF domain containing protein 0.042 0.3054 0.3054
Schistosoma mansoni notch 0.042 0.3054 0.3054
Onchocerca volvulus Putative cubilin 0.042 0.3054 0.3054
Loa Loa (eye worm) hypothetical protein 0.13 1 1
Loa Loa (eye worm) hypothetical protein 0.13 1 1
Echinococcus multilocularis protein jagged 2 0.042 0.3054 0.3042
Schistosoma mansoni peroxidasin 0.13 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0318 0.0318
Echinococcus granulosus protein jagged 2 0.042 0.3054 0.3042
Brugia malayi GCC2 and GCC3 family protein 0.042 0.3054 0.3054
Echinococcus granulosus slit 2 protein 0.042 0.3054 0.3042
Brugia malayi Cadherin domain containing protein 0.042 0.3054 0.3054
Schistosoma mansoni peroxidasin 0.13 1 1
Loa Loa (eye worm) hypothetical protein 0.13 1 1
Loa Loa (eye worm) hypothetical protein 0.13 1 1
Loa Loa (eye worm) hypothetical protein 0.042 0.3054 0.2763
Onchocerca volvulus Peroxidase homolog 0.13 1 1
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.042 0.3054 0.3054
Echinococcus multilocularis neurogenic locus protein delta 0.042 0.3054 0.3042
Brugia malayi Calcium binding EGF domain containing protein 0.042 0.3054 0.3054
Entamoeba histolytica hypothetical protein 0.0035 0.0017 0.5
Echinococcus multilocularis slit 2 protein 0.042 0.3054 0.3042
Schistosoma mansoni septate junction protein 0.042 0.3054 0.3054
Brugia malayi Animal haem peroxidase family protein 0.13 1 1
Schistosoma mansoni notch 0.042 0.3054 0.3054
Onchocerca volvulus Chorion peroxidase homolog 0.13 1 1
Onchocerca volvulus Dual oxidase homolog 0.13 1 1
Loa Loa (eye worm) hypothetical protein 0.13 1 1
Loa Loa (eye worm) hypothetical protein 0.042 0.3054 0.2763
Loa Loa (eye worm) hypothetical protein 0.13 1 1
Brugia malayi EGF-like domain containing protein 0.042 0.3054 0.3054
Entamoeba histolytica hypothetical protein 0.0035 0.0017 0.5
Echinococcus granulosus protein jagged 2 0.042 0.3054 0.3042
Onchocerca volvulus 0.042 0.3054 0.3054
Onchocerca volvulus 0.042 0.3054 0.3054
Echinococcus granulosus neurogenic locus notch protein 0.042 0.3054 0.3042
Onchocerca volvulus 0.13 1 1
Loa Loa (eye worm) hypothetical protein 0.13 1 1
Loa Loa (eye worm) animal heme peroxidase 0.13 1 1
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0017 0.0017
Echinococcus multilocularis fibropellin Ia 0.042 0.3054 0.3042
Onchocerca volvulus 0.13 1 1
Schistosoma mansoni laminin gamma-3 chain 0.042 0.3054 0.3054
Loa Loa (eye worm) hypothetical protein 0.042 0.3054 0.2763
Echinococcus granulosus neural cadherin 0.042 0.3054 0.3042
Echinococcus granulosus neurogenic locus protein delta 0.042 0.3054 0.3042
Echinococcus granulosus protein jagged 1 0.042 0.3054 0.3042
Loa Loa (eye worm) hypothetical protein 0.13 1 1
Entamoeba histolytica hypothetical protein 0.0035 0.0017 0.5
Loa Loa (eye worm) hypothetical protein 0.0162 0.1019 0.0642
Giardia lamblia High cysteine protein 0.042 0.3054 0.5
Echinococcus multilocularis fat cadherin tumor suppressor 0.042 0.3054 0.3042
Echinococcus multilocularis protein jagged 1 0.042 0.3054 0.3042
Echinococcus multilocularis notch 0.042 0.3054 0.3042
Loa Loa (eye worm) notch protein 0.042 0.3054 0.2763
Echinococcus multilocularis protein jagged 1 0.042 0.3054 0.3042
Echinococcus multilocularis peroxidasin 0.13 1 1
Loa Loa (eye worm) hypothetical protein 0.042 0.3054 0.2763
Echinococcus multilocularis neurogenic locus protein delta 0.042 0.3054 0.3042
Loa Loa (eye worm) blistered cuticle protein 3 0.13 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0318 0.5
Loa Loa (eye worm) hypothetical protein 0.042 0.3054 0.2763
Loa Loa (eye worm) hypothetical protein 0.042 0.3054 0.2763
Loa Loa (eye worm) hypothetical protein 0.13 1 1
Entamoeba histolytica hypothetical protein 0.0035 0.0017 0.5
Echinococcus multilocularis neurogenic locus notch protein 0.042 0.3054 0.3042
Brugia malayi Blistered cuticle protein 3 0.13 1 1
Loa Loa (eye worm) hypothetical protein 0.13 1 1
Loa Loa (eye worm) hypothetical protein 0.13 1 1
Echinococcus granulosus survival motor neuron protein 1 0.0162 0.1019 0.1003
Onchocerca volvulus 0.042 0.3054 0.3054
Echinococcus granulosus fibropellin Ia 0.042 0.3054 0.3042
Echinococcus granulosus neurogenic locus notch protein 4 0.042 0.3054 0.3042
Onchocerca volvulus 0.13 1 1
Loa Loa (eye worm) hypothetical protein 0.042 0.3054 0.2763
Loa Loa (eye worm) Notch2 0.042 0.3054 0.2763
Schistosoma mansoni notch 0.042 0.3054 0.3054
Loa Loa (eye worm) hypothetical protein 0.042 0.3054 0.2763
Loa Loa (eye worm) hypothetical protein 0.042 0.3054 0.2763
Echinococcus multilocularis neurogenic locus notch protein 4 0.042 0.3054 0.3042
Brugia malayi hypothetical protein 0.0035 0.0017 0.0017
Schistosoma mansoni hypothetical protein 0.042 0.3054 0.3054
Schistosoma mansoni hypothetical protein 0.042 0.3054 0.3054
Brugia malayi EGF-like domain containing protein 0.042 0.3054 0.3054
Brugia malayi Muscle positioning protein 4 0.042 0.3054 0.3054
Brugia malayi Animal haem peroxidase family protein 0.13 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.6234 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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