Detailed information for compound 1394201

Basic information

Technical information
  • TDR Targets ID: 1394201
  • Name: 4-prop-2-ynoxybutanoic acid
  • MW: 142.152 | Formula: C7H10O3
  • H donors: 1 H acceptors: 2 LogP: 0.05 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: C#CCOCCCC(=O)O
  • InChi: 1S/C7H10O3/c1-2-5-10-6-3-4-7(8)9/h1H,3-6H2,(H,8,9)
  • InChiKey: UJYCTVUDPGXFLI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-propargyloxybutyric acid
  • NCI60_001017
  • NCGC00014394
  • NSC-148230
  • NCIStruc1_001794
  • NCIStruc2_000225
  • 4-(2-propynyloxy)butanoic acid
  • NSC148230
  • NCI148230

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid stimulating hormone receptor 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
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis glutamate receptor 2 0.0132 0.0678 0.0678
Chlamydia trachomatis glutamine binding protein 0.0137 0.0817 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0191 0.214 0.214
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0132 0.0678 0.0678
Echinococcus granulosus glutamate receptor 2 0.0132 0.0678 0.0678
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0132 0.0678 0.0678
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0137 0.0817 0.5
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0137 0.0817 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0509 1 1
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0137 0.0817 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0132 0.0678 0.0678
Echinococcus granulosus nmda type glutamate receptor 0.0443 0.8384 0.8384
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0132 0.0678 0.0678
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0132 0.0678 0.0678
Echinococcus granulosus nmda type glutamate receptor 0.028 0.4348 0.4348
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0132 0.0678 0.0678
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0137 0.0817 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.028 0.4348 0.4348
Echinococcus multilocularis nmda type glutamate receptor 0.0443 0.8384 0.8384
Schistosoma mansoni glutamate receptor NMDA 0.0384 0.6922 1
Brugia malayi follicle stimulating hormone receptor 0.0287 0.4508 1
Echinococcus granulosus glutamate receptor NMDA 0.0253 0.367 0.367
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0137 0.0817 0.5
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0132 0.0678 0.0678
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0287 0.4508 1
Echinococcus multilocularis glutamate receptor NMDA 0.0253 0.367 0.367
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0132 0.0678 0.0678

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (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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