Detailed information for compound 183928

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 199.187 | Formula: C9H14NO2P
  • H donors: 2 H acceptors: 2 LogP: -0.02 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCC(c1ccccc1)CP(=O)O
  • InChi: 1S/C9H14NO2P/c10-6-9(7-13(11)12)8-4-2-1-3-5-8/h1-5,9,13H,6-7,10H2,(H,11,12)
  • InChiKey: UQSUKRWHUNWKRZ-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens gamma-aminobutyric acid (GABA) B receptor, 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 Get druggable targets OG5_132263 All targets in OG5_132263
Brugia malayi metabotropic GABA-B receptor subtype 2 Get druggable targets OG5_132263 All targets in OG5_132263

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
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0225 0.0245 0.0251
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0225 0.0245 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0225 0.0245 0.0251
Brugia malayi hypothetical protein 0.0119 0.0026 0.0027
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0225 0.0245 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0225 0.0245 1
Loa Loa (eye worm) hypothetical protein 0.0119 0.0026 0.0027
Loa Loa (eye worm) hypothetical protein 0.0225 0.0245 0.0251
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0225 0.0245 0.0251
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0301 0.0403 0.0413
Loa Loa (eye worm) hypothetical protein 0.0119 0.0026 0.0027
Echinococcus multilocularis FTZ F1 alpha 0.0225 0.0245 1
Schistosoma mansoni retinoic acid receptor RXR 0.0225 0.0245 1
Loa Loa (eye worm) hypothetical protein 0.0119 0.0026 0.0027
Loa Loa (eye worm) hypothetical protein 0.0225 0.0245 0.0251
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0225 0.0245 0.0251
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0225 0.0245 0.0251
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0119 0.0026 0.1071
Brugia malayi nuclear receptor NHR-88 0.0225 0.0245 0.0251
Brugia malayi Nuclear hormone receptor-like 1 0.0225 0.0245 0.0251
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0225 0.0245 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0225 0.0245 1
Loa Loa (eye worm) hypothetical protein 0.0225 0.0245 0.0251
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0225 0.0245 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0225 0.0245 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0225 0.0245 1
Brugia malayi steroid hormone receptor 0.0225 0.0245 0.0251
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0225 0.0245 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0225 0.0245 0.0251
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0225 0.0245 0.0251
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0225 0.0245 0.0251
Schistosoma mansoni steroid hormone receptor ad4bp 0.0225 0.0245 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0225 0.0245 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0225 0.0245 0.0251
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0225 0.0245 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0119 0.0026 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0225 0.0245 0.0251
Echinococcus granulosus ecdysone induced protein 78C 0.0225 0.0245 1
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0309 0.0419 0.0429
Schistosoma mansoni thyroid hormone receptor 0.0225 0.0245 1
Schistosoma mansoni nuclear hormone receptor 0.0225 0.0245 1
Loa Loa (eye worm) hypothetical protein 0.0225 0.0245 0.0251
Brugia malayi Nuclear hormone receptor-like 1 0.0119 0.0026 0.0027
Loa Loa (eye worm) hypothetical protein 0.0225 0.0245 0.0251
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0225 0.0245 1
Schistosoma mansoni thyroid hormone receptor 0.0225 0.0245 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0225 0.0245 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0225 0.0245 0.0251
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0119 0.0026 0.1071
Echinococcus multilocularis thyroid hormone receptor alpha 0.0225 0.0245 1
Schistosoma mansoni coup transcription factor 0.0225 0.0245 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0225 0.0245 0.0251
Loa Loa (eye worm) nuclear receptor nhr-7B 0.4831 0.9755 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0225 0.0245 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0225 0.0245 0.0251
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0225 0.0245 0.0251
Onchocerca volvulus Bile acid receptor homolog 0.0225 0.0245 0.0245
Loa Loa (eye worm) hypothetical protein 0.0119 0.0026 0.0027
Loa Loa (eye worm) hypothetical protein 0.0225 0.0245 0.0251
Loa Loa (eye worm) hypothetical protein 0.0119 0.0026 0.0027
Onchocerca volvulus 0.0225 0.0245 0.0245
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0225 0.0245 1
Schistosoma mansoni RAR-like nuclear receptor 0.0225 0.0245 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0225 0.0245 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0225 0.0245 0.0251
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0119 0.0026 0.0027
Brugia malayi nuclear hormone receptor 0.0225 0.0245 0.0251
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0119 0.0026 0.1071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0225 0.0245 0.0251
Onchocerca volvulus Protein ultraspiracle homolog 0.0225 0.0245 0.0245
Echinococcus granulosus FTZ F1 alpha 0.0225 0.0245 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0225 0.0245 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0225 0.0245 0.0251
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0225 0.0245 1
Loa Loa (eye worm) steroid hormone receptor 0.0225 0.0245 0.0251
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0225 0.0245 1
Brugia malayi hypothetical protein 0.0119 0.0026 0.0027
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0225 0.0245 0.0251
Brugia malayi ecdysteroid receptor 0.0225 0.0245 0.0251
Brugia malayi Steroid receptor seven-up type 2 0.0225 0.0245 0.0251
Brugia malayi nuclear receptor RXR 0.0119 0.0026 0.0027
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0225 0.0245 0.0251
Loa Loa (eye worm) hypothetical protein 0.0225 0.0245 0.0251
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0225 0.0245 0.0251
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0225 0.0245 1
Loa Loa (eye worm) hypothetical protein 0.0225 0.0245 0.0251
Brugia malayi nuclear hormone receptor 0.4831 0.9755 1
Brugia malayi Nuclear hormone receptor-like 1 0.0119 0.0026 0.0027
Loa Loa (eye worm) hypothetical protein 0.4725 0.9536 0.9775
Brugia malayi photoreceptor-specific nuclear receptor 0.0225 0.0245 0.0251

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.88 uM Inhibition of [3H]-baclofen binding to Gamma-aminobutyric acid type B receptor of cat cerebellum ChEMBL. 7650684
IC50 (binding) = 0.88 uM Inhibition of [3H]-baclofen binding to Gamma-aminobutyric acid type B receptor of cat cerebellum ChEMBL. 7650684

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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