Detailed information for compound 511582

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 187.133 | Formula: C7H10NO3P
  • H donors: 2 H acceptors: 4 LogP: -0.71 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OP(=O)(CCc1cccnc1)O
  • InChi: 1S/C7H10NO3P/c9-12(10,11)5-3-7-2-1-4-8-6-7/h1-2,4,6H,3,5H2,(H2,9,10,11)
  • InChiKey: VHGPDNZJZXWUDY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Loa Loa (eye worm) hypothetical protein 0.0014 0.0107 0.0148
Loa Loa (eye worm) hypothetical protein 0.0089 0.2473 0.3416
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.0154 0.4501 1
Brugia malayi Steroid receptor seven-up type 2 0.002 0.0297 0.041
Brugia malayi Protein kinase domain containing protein 0.009 0.2487 0.3437
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3839 0.7769
Loa Loa (eye worm) hypothetical protein 0.0014 0.0107 0.0148
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1113 0.1113
Loa Loa (eye worm) hypothetical protein 0.0011 0.0007 0.0009
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.002 0.0297 0.0601
Brugia malayi RNA binding protein 0.0133 0.3839 0.5303
Schistosoma mansoni coup transcription factor 0.002 0.0297 0.0601
Brugia malayi Nuclear hormone receptor-like 1 0.002 0.0297 0.041
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.002 0.0297 0.0297
Plasmodium falciparum FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0014 0.0107 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.002 0.0297 0.041
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.002 0.0297 0.041
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.1113 0.1537
Brugia malayi follicle stimulating hormone receptor 0.0241 0.7238 1
Giardia lamblia Glycerol-3-phosphate dehydrogenase 0.0014 0.0107 0.5
Loa Loa (eye worm) hypothetical protein 0.002 0.0297 0.041
Brugia malayi TAR-binding protein 0.0133 0.3839 0.5303
Schistosoma mansoni thyroid hormone receptor 0.002 0.0297 0.0601
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.002 0.0297 0.0297
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1113 0.2252
Brugia malayi photoreceptor-specific nuclear receptor 0.002 0.0297 0.041
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0241 0.7238 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.002 0.0297 0.0297
Loa Loa (eye worm) steroid hormone receptor 0.002 0.0297 0.041
Brugia malayi Nuclear hormone receptor family member nhr-3 0.002 0.0297 0.041
Echinococcus multilocularis tumor protein p63 0.0329 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.002 0.0297 0.0601
Loa Loa (eye worm) glutamate receptor 0.0017 0.0188 0.026
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1113 0.2252
Schistosoma mansoni nuclear hormone receptor 0.002 0.0297 0.0601
Echinococcus multilocularis tar DNA binding protein 0.0133 0.3839 0.3839
Loa Loa (eye worm) hypothetical protein 0.002 0.0297 0.041
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.009 0.2487 1
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3839 0.7769
Loa Loa (eye worm) hypothetical protein 0.0168 0.4941 0.6826
Echinococcus granulosus ecdysone induced protein 78C 0.002 0.0297 0.0297
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.002 0.0297 0.041
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1113 0.2252
Toxoplasma gondii FAD-dependent glycerol-3-phosphate dehydrogenase 0.0014 0.0107 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.002 0.0297 0.0297
Schistosoma mansoni hypothetical protein 0.0047 0.1142 0.2312
Loa Loa (eye worm) TAR-binding protein 0.0133 0.3839 0.5303
Brugia malayi Nuclear hormone receptor family member nhr-25 0.002 0.0297 0.041
Brugia malayi nuclear hormone receptor 0.002 0.0297 0.041
Echinococcus granulosus metabotropic glutamate receptor 5 0.0052 0.1297 0.1297
Echinococcus granulosus survival motor neuron protein 1 0.023 0.6898 0.6898
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0011 0.0007 0.0009
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.002 0.0297 0.041
Loa Loa (eye worm) hypothetical protein 0.0014 0.0107 0.0148
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.002 0.0297 0.041
Echinococcus granulosus dual specificity 0.009 0.2487 0.2487
Brugia malayi dimethylglycine dehydrogenase, mitochondrial precursor, putative 0.0014 0.0107 0.0148
Onchocerca volvulus Bile acid receptor homolog 0.002 0.0297 0.1772
Brugia malayi Receptor family ligand binding region containing protein 0.0011 0.0007 0.0009
Echinococcus granulosus nuclear receptor 2DBD gamma 0.002 0.0297 0.0297
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.1113 0.1537
Entamoeba histolytica protein kinase domain containing protein 0.009 0.2487 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.002 0.0297 0.0601
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.002 0.0297 0.041
Brugia malayi Nuclear hormone receptor family member nhr-41 0.002 0.0297 0.041
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.002 0.0297 0.041
Schistosoma mansoni thyroid hormone receptor 0.002 0.0297 0.0601
Chlamydia trachomatis D-amino acid dehydrogenase 0.0014 0.0107 0.5
Echinococcus granulosus tar DNA binding protein 0.0133 0.3839 0.3839
Plasmodium vivax FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0014 0.0107 0.5
Echinococcus multilocularis FTZ F1 alpha 0.002 0.0297 0.0297
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1113 0.1113
Schistosoma mansoni d-amino acid oxidase 0.0168 0.4941 1
Brugia malayi RNA recognition motif domain containing protein 0.0133 0.3839 0.5303
Schistosoma mansoni metabotropic glutamate receptor 0.0021 0.0313 0.0633
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0035 0.0776 0.0776
Schistosoma mansoni RAR-like nuclear receptor 0.002 0.0297 0.0601
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.002 0.0297 0.041
Entamoeba histolytica protein kinase, putative 0.009 0.2487 1
Schistosoma mansoni NAD dehydrogenase 0.0014 0.0107 0.0216
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.002 0.0297 0.0601
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.118 0.2388
Echinococcus granulosus metabotropic glutamate receptor 2 0.0035 0.0776 0.0776
Brugia malayi pyruvate dehydrogenase phosphatase regulatory subunit precursor 0.0014 0.0107 0.0148
Schistosoma mansoni fad oxidoreductase 0.0014 0.0107 0.0216
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.009 0.2487 0.3437
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0133 0.3839 0.5303
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.002 0.0297 0.041
Brugia malayi steroid hormone receptor 0.002 0.0297 0.041
Loa Loa (eye worm) RNA binding protein 0.0133 0.3839 0.5303
Onchocerca volvulus Protein ultraspiracle homolog 0.002 0.0297 0.1772
Schistosoma mansoni survival motor neuron protein 0.0047 0.1142 0.2312
Echinococcus granulosus retinoic acid receptor rxr beta a 0.002 0.0297 0.0297
Onchocerca volvulus 0.002 0.0297 0.1772
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.344 0.4752
Brugia malayi Nuclear hormone receptor family member nhr-40 0.002 0.0297 0.041
Loa Loa (eye worm) glutamate receptor 0.0042 0.0991 0.1369
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.344 0.4752
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0011 0.0007 0.0009
Brugia malayi Nuclear hormone receptor family member nhr-31 0.002 0.0297 0.041
Brugia malayi metabotropic glutamate receptor type 2 0.0021 0.0313 0.0432
Schistosoma mansoni serine/threonine protein kinase 0.009 0.2487 0.5035
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.002 0.0297 0.0297
Loa Loa (eye worm) hypothetical protein 0.023 0.6898 0.953
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.009 0.2487 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.002 0.0297 0.0297
Onchocerca volvulus 0.0047 0.1142 0.9651
Loa Loa (eye worm) hypothetical protein 0.002 0.0297 0.041
Loa Loa (eye worm) glycerol-3-phosphate dehydrogenase 0.0014 0.0107 0.0148
Brugia malayi hypothetical protein 0.023 0.6898 0.953
Echinococcus granulosus nuclear receptor 2DBD gamma 0.002 0.0297 0.0297
Loa Loa (eye worm) hypothetical protein 0.0052 0.1297 0.1792
Brugia malayi RE18450p 0.0014 0.0107 0.0148
Entamoeba histolytica protein kinase, putative 0.009 0.2487 1
Brugia malayi nuclear receptor NHR-88 0.002 0.0297 0.041
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.002 0.0297 0.0297
Loa Loa (eye worm) hypothetical protein 0.0089 0.2473 0.3416
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.002 0.0297 0.0601
Echinococcus multilocularis ecdysone induced protein 78C 0.002 0.0297 0.0297
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.002 0.0297 0.0297
Schistosoma mansoni retinoid-x-receptor (RXR) 0.002 0.0297 0.0601
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.002 0.0297 0.0601
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3839 0.7769
Brugia malayi ecdysteroid receptor 0.002 0.0297 0.041
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1113 0.1113
Loa Loa (eye worm) hypothetical protein 0.002 0.0297 0.041
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.1142 0.1578
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.002 0.0297 0.0297
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.002 0.0297 0.1772
Onchocerca volvulus 0.0048 0.118 1
Entamoeba histolytica hypothetical protein 0.009 0.2487 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.002 0.0297 0.041
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0038 0.0867 0.1197
Echinococcus granulosus glycerol 3 phosphate dehydrogenase 0.0014 0.0107 0.0107
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.002 0.0297 0.041
Brugia malayi Nuclear hormone receptor family member nhr-25 0.002 0.0297 0.041
Brugia malayi MH2 domain containing protein 0.012 0.344 0.4752
Brugia malayi Nuclear hormone receptor family member nhr-19 0.002 0.0297 0.041
Loa Loa (eye worm) hypothetical protein 0.002 0.0297 0.041
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3839 0.7769
Brugia malayi cDNA sequence BC016226 0.0014 0.0107 0.0148
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0048 0.1172 0.2373
Brugia malayi Nuclear hormone receptor family member nhr-1 0.002 0.0297 0.041
Schistosoma mansoni retinoic acid receptor RXR 0.002 0.0297 0.0601
Loa Loa (eye worm) hypothetical protein 0.002 0.0297 0.041
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.009 0.2487 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.002 0.0297 0.041
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3839 0.7769
Echinococcus multilocularis dual specificity 0.009 0.2487 0.2487
Loa Loa (eye worm) hypothetical protein 0.002 0.0297 0.041
Schistosoma mansoni ATP:guanidino kinase (Smc74) 0.0014 0.0107 0.0216
Echinococcus multilocularis thyroid hormone receptor alpha 0.002 0.0297 0.0297
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.002 0.0297 0.0297
Echinococcus multilocularis survival motor neuron protein 1 0.023 0.6898 0.6898
Schistosoma mansoni glycerol-3-phosphate dehydrogenase 0.0014 0.0107 0.0216
Toxoplasma gondii hypothetical protein 0.0014 0.0107 0.5
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.0168 0.4941 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.118 0.163
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0052 0.1297 0.1297
Schistosoma mansoni metabotropic glutamate receptor 0.0035 0.0776 0.1571
Echinococcus multilocularis FAD dependent oxidoreductase domain containing protein 0.0014 0.0107 0.0107
Mycobacterium ulcerans D-amino acid oxidase Aao 0.0168 0.4941 1
Echinococcus multilocularis glycerol 3 phosphate dehydrogenase 0.0014 0.0107 0.0107
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.009 0.2487 1
Schistosoma mansoni fad oxidoreductase 0.0014 0.0107 0.0216
Loa Loa (eye worm) hypothetical protein 0.002 0.0297 0.041
Echinococcus granulosus FTZ F1 alpha 0.002 0.0297 0.0297
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1113 0.1113
Brugia malayi Metabotropic glutamate receptor precursor. 0.0042 0.0991 0.1369
Echinococcus granulosus FAD dependent oxidoreductase domain containing protein 0.0014 0.0107 0.0107

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) 0 Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 ChEMBL. 18327899
IC50 (binding) > 800 uM Allosteric inhibition of human recombinant FPPS using GPP and [3H]IPP as substrate incubated with enzyme for 10 mins prior to substrate addition by liquid scintillation counting analysis ChEMBL. 24911527
IC50 (binding) = 824 uM Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins ChEMBL. 18327899
IC50 (binding) = 824 uM Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins ChEMBL. 18327899
Ki (binding) 0 Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 ChEMBL. 18327899
Ki (binding) = 128.3 uM Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins ChEMBL. 18327899
Ki (binding) = 128.3 uM Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins ChEMBL. 18327899

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

2 literature references were collected for this gene.

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