Detailed information for compound 1589698

Basic information

Technical information
  • TDR Targets ID: 1589698
  • Name: methyl 2-dihexoxyphosphoryloxy-3,3,3-trifluor opropanoate
  • MW: 406.375 | Formula: C16H30F3O6P
  • H donors: 0 H acceptors: 2 LogP: 5.26 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCOP(=O)(OC(C(F)(F)F)C(=O)OC)OCCCCCC
  • InChi: 1S/C16H30F3O6P/c1-4-6-8-10-12-23-26(21,24-13-11-9-7-5-2)25-14(15(20)22-3)16(17,18)19/h14H,4-13H2,1-3H3
  • InChiKey: VULSCMWMOQMCEZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 2-dihexoxyphosphoryloxy-3,3,3-trifluoro-propanoate
  • 2-dihexoxyphosphoryloxy-3,3,3-trifluoropropanoic acid methyl ester
  • 2-dihexoxyphosphoryloxy-3,3,3-trifluoro-propionic acid methyl ester
  • 108682-55-9
  • AIDS-149648
  • AIDS149648
  • Methyl 2-((bis(hexyloxy)phosphoryl)oxy)-3,3,3-trifluoropropanoate
  • NSC684797
  • NCI60_030451
  • 3,3,3-Trifluorolactic acid methyl ester dihexyl phosphate
  • Lactic acid, 3,3,3-trifluoro-, methyl ester, dihexyl phosphate
  • Propanoic acid, 2-((bis(hexyloxy)phosphinyl)oxy)-3,3,3-trifluoro-, methyl ester

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
Brugia malayi serine/threonine protein kinase 6 0.0489 0.0925 0.236
Mycobacterium leprae putative cytochrome p450 0.0225 0.0358 0.5
Brugia malayi Cytochrome P450 family protein 0.0883 0.177 0.5571
Loa Loa (eye worm) cytochrome P450 family protein 0.0883 0.177 0.577
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0225 0.0358 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0225 0.0358 0.5
Trypanosoma brucei cytochrome P450, putative 0.0367 0.0663 0.1186
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.1426 0.2934 1
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0225 0.0358 0.5
Trichomonas vaginalis CAMK family protein kinase 0.1426 0.2934 1
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0225 0.0358 0.5
Trichomonas vaginalis CAMK family protein kinase 0.1426 0.2934 1
Trypanosoma brucei polo-like protein kinase 0.1426 0.2934 1
Brugia malayi serine/threonine-protein kinase 6 0.0489 0.0925 0.236
Echinococcus multilocularis roundabout 2 0.024 0.039 0.0128
Loa Loa (eye worm) cytochrome P450 family protein 0.0367 0.0663 0.1751
Schistosoma mansoni nephrin 0.0218 0.0343 0.0343
Loa Loa (eye worm) AUR protein kinase 0.0489 0.0925 0.2703
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0225 0.0358 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0489 0.0925 0.0925
Loa Loa (eye worm) CYP4Cod1 0.0367 0.0663 0.1751
Loa Loa (eye worm) hypothetical protein 0.02 0.0305 0.045
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0225 0.0358 0.5
Loa Loa (eye worm) hypothetical protein 0.0222 0.0353 0.0623
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0489 0.0925 0.5
Trichomonas vaginalis CAMK family protein kinase 0.1426 0.2934 1
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0225 0.0358 0.5
Loa Loa (eye worm) hypothetical protein 0.02 0.0305 0.045
Loa Loa (eye worm) hypothetical protein 0.024 0.039 0.0759
Trypanosoma cruzi cytochrome P450, putative 0.0367 0.0663 0.1186
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0225 0.0358 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0225 0.0358 0.5
Loa Loa (eye worm) cytochrome P450 0.0225 0.0358 0.0641
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0225 0.0358 0.5
Trichomonas vaginalis CAMK family protein kinase 0.1426 0.2934 1
Brugia malayi Cytochrome P450 family protein 0.0367 0.0663 0.1362
Brugia malayi serine/threonine kinase 12 0.0489 0.0925 0.236
Echinococcus granulosus twitchin 0.0231 0.0371 0.0098
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0225 0.0358 0.5
Schistosoma mansoni cell adhesion molecule 0.0222 0.0353 0.0353
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0225 0.0358 0.5
Schistosoma mansoni vesicular amine transporter 0.02 0.0305 0.0305
Echinococcus granulosus cytochrome P450 2K1 0.0225 0.0358 0.0079
Onchocerca volvulus Serine\/threonine kinase homolog 0.1426 0.2934 1
Brugia malayi Cytochrome P450 family protein 0.0225 0.0358 0.02
Trypanosoma cruzi polo-like protein kinase, putative 0.1426 0.2934 1
Brugia malayi Cytochrome P450 family protein 0.0367 0.0663 0.1362
Loa Loa (eye worm) AUR protein kinase 0.0489 0.0925 0.2703
Loa Loa (eye worm) hypothetical protein 0.02 0.0305 0.045
Giardia lamblia Kinase, PLK 0.1426 0.2934 1
Loa Loa (eye worm) hypothetical protein 0.02 0.0305 0.045
Loa Loa (eye worm) AUR protein kinase 0.0489 0.0925 0.2703
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0225 0.0358 0.5
Echinococcus multilocularis neuroglian 0.0218 0.0343 0.0056
Echinococcus multilocularis Serine:threonine protein kinase PLK4 0.3309 0.697 1
Loa Loa (eye worm) hypothetical protein 0.024 0.039 0.0759
Loa Loa (eye worm) TK/KIN16 protein kinase 0.1252 0.256 0.8643
Plasmodium falciparum serine/threonine protein kinase, putative 0.0489 0.0925 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0367 0.0663 1
Schistosoma mansoni hypothetical protein 0.0225 0.0358 0.0358
Trypanosoma cruzi polo-like protein kinase, putative 0.1426 0.2934 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0367 0.0663 0.1751
Loa Loa (eye worm) hypothetical protein 0.02 0.0305 0.045
Trypanosoma cruzi aurora B kinase, putative 0.0489 0.0925 0.2204
Schistosoma mansoni Neurotrimin precursor (hNT) 0.02 0.0305 0.0305
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0225 0.0358 0.5
Leishmania major cytochrome p450-like protein 0.0367 0.0663 0.1186
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0222 0.0353 0.0071
Schistosoma mansoni cytochrome P450 0.0225 0.0358 0.0358
Schistosoma mansoni serine/threonine protein kinase 0.1426 0.2934 0.2934
Echinococcus granulosus serine:threonine protein kinase PLK1 0.1426 0.2934 0.3944
Entamoeba histolytica serine/threonine protein kinase, putative 0.1426 0.2934 1
Brugia malayi serine/threonine-protein kinase plk-2 0.1426 0.2934 1
Trypanosoma cruzi cytochrome P450, putative 0.0367 0.0663 0.1186
Schistosoma mansoni protein kinase 0.0489 0.0925 0.0925
Onchocerca volvulus Tyrosine kinase homolog 0.1047 0.2121 0.0858
Trichomonas vaginalis CAMK family protein kinase 0.1426 0.2934 1
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0225 0.0358 0.5
Brugia malayi cytochrome P450 0.0225 0.0358 0.02
Mycobacterium leprae Conserved hypothetical protein 0.0225 0.0358 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0225 0.0358 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0225 0.0358 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0225 0.0358 0.5
Trichomonas vaginalis CAMK family protein kinase 0.1426 0.2934 1
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0489 0.0925 0.093
Trichomonas vaginalis CAMK family protein kinase 0.1426 0.2934 1
Loa Loa (eye worm) hypothetical protein 0.02 0.0305 0.045
Echinococcus granulosus aurora kinase A 0.0489 0.0925 0.093
Trypanosoma brucei aurora B kinase 0.0489 0.0925 0.2204
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0225 0.0358 0.5
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.02 0.0305 0.0305
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.1426 0.2934 0.3944
Brugia malayi Immunoglobulin I-set domain containing protein 0.1252 0.256 0.8579
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0225 0.0358 0.5
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.1426 0.2934 1
Echinococcus granulosus neuroglian 0.0218 0.0343 0.0056
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0489 0.0925 0.093
Toxoplasma gondii aurora kinase 0.0489 0.0925 1
Echinococcus granulosus Serine:threonine protein kinase PLK4 0.3309 0.697 1
Leishmania major protein kinase, putative 0.0489 0.0925 0.2204
Echinococcus multilocularis aurora kinase A 0.0489 0.0925 0.093
Echinococcus multilocularis 0.0225 0.0358 0.0079
Echinococcus granulosus roundabout 2 0.024 0.039 0.0128

Activities

Activity type Activity value Assay description Source 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 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 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 UO-31 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 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 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 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

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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