Detailed information for compound 335916

Basic information

Technical information
  • TDR Targets ID: 335916
  • Name: (3-hydroxy-3,3-diphosphonopropyl)-methyl-pent ylazanium
  • MW: 320.237 | Formula: C9H24NO7P2+
  • H donors: 6 H acceptors: 7 LogP: -4.12 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCC[NH+](CCC(P(=O)(O)O)(P(=O)(O)O)O)C
  • InChi: 1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)/p+1
  • InChiKey: MPBVHIBUJCELCL-UHFFFAOYSA-O  

Network

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Synonyms

  • (3-hydroxy-3,3-diphosphono-propyl)-methyl-pentyl-ammonium
  • (3-hydroxy-3,3-diphosphonopropyl)-methyl-pentylammonium
  • (3-hydroxy-3,3-diphosphono-propyl)-methyl-pentyl-azanium
  • amyl-(3-hydroxy-3,3-diphosphono-propyl)-methyl-ammonium
  • AIDS-231602
  • AIDS231602
  • Phosphonic acid, [1-hydroxy-3-(methylpentylamino)propylidene]bis-, conjugate acid

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
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.1415 0.1261 0.5
Echinococcus multilocularis TGF beta receptor type 1 0.141 0.1254 0.3738
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.1415 0.1261 0.1209
Schistosoma mansoni protein kinase 0.141 0.1254 0.1202
Echinococcus granulosus tm gpcr rhodopsin 0.0613 0.0103 0.0138
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.1415 0.1261 0.5
Loa Loa (eye worm) subtilase 0.747 1 1
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.1415 0.1261 0.3759
Echinococcus multilocularis Peptidase S8 S53, subtilisin kexin sedolisin 0.2797 0.3255 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0583 0.0059 0.0059
Schistosoma mansoni tripeptidyl-peptidase II (S08 family) 0.747 1 1
Echinococcus granulosus peptidase s8 s53 subtilisin kexin sedolisin 0.2797 0.3255 1
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0664 0.0176 0.5
Loa Loa (eye worm) TKL/STKR/TYPE2 protein kinase 0.0544 0.0003 0.0003
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0664 0.0176 1
Echinococcus multilocularis activin receptor type 0.0637 0.0138 0.0246
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0664 0.0176 1
Brugia malayi Protein kinase domain containing protein 0.0544 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.1415 0.1261 0.1261
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0664 0.0176 1
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.1415 0.1261 0.1261
Loa Loa (eye worm) TKL/STKR/TYPE1 protein kinase 0.1408 0.1251 0.1251
Schistosoma mansoni protein kinase 0.0635 0.0135 0.0076
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.1415 0.1261 0.3759
Echinococcus granulosus TGF-beta receptor type-1 0.141 0.1254 0.3738
Brugia malayi bone morphogenetic protein type 1 receptor 0.1408 0.1251 0.1251
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0613 0.0103 0.0138
Loa Loa (eye worm) hypothetical protein 0.0583 0.0059 0.0059
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.1415 0.1261 0.5
Loa Loa (eye worm) TKL/STKR/TYPE1 protein kinase 0.0544 0.0003 0.0003
Echinococcus granulosus TGF beta receptor type 1 0.141 0.1254 0.3738
Brugia malayi CHE-14 protein 0.0583 0.0059 0.0059
Echinococcus multilocularis serine:threonine protein kinase receptor R3 0.0637 0.0138 0.0246
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.1415 0.1261 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.1415 0.1261 0.5
Echinococcus granulosus activin receptor type 0.0637 0.0138 0.0246

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 54.92 uM In vitro inhibitory concentration against the growth of Toxoplasma gondii in human foreskin fibroblast monolayer cells (HFF cells) ChEMBL. 15857119
LD50 (functional) = 10.4 uM Lethal dose required to inhibit the growth of human KB (nasopharyngeal carcinoma) cell line ChEMBL. 15857119
TI (functional) = 0.19 Therapeutic index (TI) value as ratio of lethal dose (LD50) to the inhibitory concentration (IC50) ChEMBL. 15857119

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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