Detailed information for compound 187054

Basic information

Technical information
  • TDR Targets ID: 187054
  • Name: 3-aminopropyl(pyridin-2-ylmethyl)phosphinic a cid
  • MW: 214.201 | Formula: C9H15N2O2P
  • H donors: 2 H acceptors: 3 LogP: -3.51 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCCP(=O)(Cc1ccccn1)O
  • InChi: 1S/C9H15N2O2P/c10-5-3-7-14(12,13)8-9-4-1-2-6-11-9/h1-2,4,6H,3,5,7-8,10H2,(H,12,13)
  • InChiKey: UHMKIOPYYBOTRB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-aminopropyl(2-pyridylmethyl)phosphinic acid
  • 3-azanylpropyl(pyridin-2-ylmethyl)phosphinic acid
  • 3-aminopropyl-(pyridin-2-ylmethyl)phosphinic acid
  • 3-aminopropyl-(2-pyridylmethyl)phosphinic acid
  • PDSP2_000421
  • PDSP1_000423

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus GABA-B receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) receptor family ligand binding region containing protein Get druggable targets OG5_132256 All targets in OG5_132256
Brugia malayi Receptor family ligand binding region containing protein Get druggable targets OG5_132256 All targets in OG5_132256
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
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0146 1 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0146 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0072 0.1841 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0056 0 0.5
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.009 0.3805 0.2407
Trypanosoma cruzi p450 reductase, putative 0.0146 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.009 0.3805 0.3805
Entamoeba histolytica type A flavoprotein, putative 0.0056 0 0.5
Leishmania major cytochrome P450 reductase, putative 0.0129 0.8159 0.8159
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.014 0.9345 0.9345
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0146 1 1
Giardia lamblia Hypothetical protein 0.0129 0.8159 0.5
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0146 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0056 0 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0056 0 0.5
Leishmania major p450 reductase, putative 0.0146 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0072 0.1841 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0146 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0056 0 0.5
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0146 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0146 1 1
Treponema pallidum flavodoxin 0.0056 0 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0146 1 1
Schistosoma mansoni cytochrome P450 reductase 0.0146 1 1
Brugia malayi Receptor family ligand binding region containing protein 0.014 0.9345 0.9345
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0129 0.8159 0.8159
Plasmodium falciparum nitric oxide synthase, putative 0.0146 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0146 1 1
Plasmodium vivax flavodoxin domain containing protein 0.0129 0.8159 0.8159
Brugia malayi FAD binding domain containing protein 0.0146 1 1
Giardia lamblia Nitric oxide synthase, inducible 0.0129 0.8159 0.5
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0146 1 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0146 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0146 1 0.5
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0146 1 1
Loa Loa (eye worm) hypothetical protein 0.0146 1 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0074 0.1964 0.0151
Trichomonas vaginalis sulfite reductase, putative 0.0146 1 1
Chlamydia trachomatis sulfite reductase 0.009 0.3805 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0146 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0146 1 1
Brugia malayi FAD binding domain containing protein 0.009 0.3805 0.3805

Activities

Activity type Activity value Assay description Source Reference
EC150 (functional) = 30 uM The compound was tested for enhancement of electrically induced release of [3H]-GABA from rat cortical slices. ChEMBL. 7650685
IC50 (binding) = 6 uM Inhibition of binding of [3H]-CGP-27,492 to gamma-aminobutyric acid type B receptor of rat cortex. ChEMBL. 7650685
IC50 (binding) = 6 uM Inhibition of binding of [3H]-CGP-27,492 to gamma-aminobutyric acid type B receptor of rat cortex. ChEMBL. 7650685

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

1 literature reference was collected for this gene.

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