Detailed information for compound 1393628

Basic information

Technical information
  • TDR Targets ID: 1393628
  • Name: N-(diethoxyphosphoryl-phenylmethyl)-4-fluoroa niline
  • MW: 337.326 | Formula: C17H21FNO3P
  • H donors: 1 H acceptors: 1 LogP: 3.61 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOP(=O)(C(c1ccccc1)Nc1ccc(cc1)F)OCC
  • InChi: 1S/C17H21FNO3P/c1-3-21-23(20,22-4-2)17(14-8-6-5-7-9-14)19-16-12-10-15(18)11-13-16/h5-13,17,19H,3-4H2,1-2H3
  • InChiKey: UJIFTMKGZMKICP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(diethoxyphosphoryl-phenyl-methyl)-4-fluoro-aniline
  • (diethoxyphosphoryl-phenyl-methyl)-(4-fluorophenyl)amine
  • NCI60_027207
  • STOCK2S-80691
  • MLS001044362
  • SMR000424903
  • [(4-Fluoro-phenylamino)-phenyl-methyl]-phosphonic acid diethyl ester
  • AIDS-147293
  • AIDS147293
  • Diethyl (4-fluoroanilino)(phenyl)methylphosphonate
  • NSC676745

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0061 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.8468 0.8468
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0061 1 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.3496 0.3496
Entamoeba histolytica hypothetical protein 0.0035 0.3496 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.8468 0.8468
Schistosoma mansoni hypothetical protein 0.0035 0.3496 0.3496
Entamoeba histolytica hypothetical protein 0.0035 0.3496 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0 0.5
Toxoplasma gondii exonuclease III APE 0.0021 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.8468 0.8468
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.8468 0.8468
Trichomonas vaginalis ap endonuclease, putative 0.0021 0 0.5
Brugia malayi TAR-binding protein 0.0061 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.8468 0.8468
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0061 1 1
Loa Loa (eye worm) RNA binding protein 0.0061 1 1
Entamoeba histolytica hypothetical protein 0.0035 0.3496 1
Trichomonas vaginalis ap endonuclease, putative 0.0021 0 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.3496 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.8468 0.8468
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0061 1 1
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.3496 0.3496
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0 0.5
Echinococcus multilocularis tar DNA binding protein 0.0061 1 1
Brugia malayi hypothetical protein 0.0035 0.3496 0.3496
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.8468 0.8468
Schistosoma mansoni tar DNA-binding protein 0.0061 1 1
Echinococcus granulosus tar DNA binding protein 0.0061 1 1
Loa Loa (eye worm) TAR-binding protein 0.0061 1 1
Schistosoma mansoni tar DNA-binding protein 0.0061 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0061 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.3496 0.3496
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.8468 0.8468
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.8468 0.8468
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.359 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) -4.111 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) -4.101 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) -4.085 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) -4.024 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 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 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
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma 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 MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.8913 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 125.8925 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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