Detailed information for compound 1649933

Basic information

Technical information
  • TDR Targets ID: 1649933
  • Name: methyl 3-cyano-3-[(3,4-dimethyl-2-oxo-5-pheny l-1-oxa-3-aza-2$l^{5}-phosphacyclopent-2-yl)o xy]-3-phenylpropanoate
  • MW: 414.391 | Formula: C21H23N2O5P
  • H donors: 0 H acceptors: 3 LogP: 2.57 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)CC(c1ccccc1)(OP1(=O)OC(C(N1C)C)c1ccccc1)C#N
  • InChi: 1S/C21H23N2O5P/c1-16-20(17-10-6-4-7-11-17)27-29(25,23(16)2)28-21(15-22,14-19(24)26-3)18-12-8-5-9-13-18/h4-13,16,20H,14H2,1-3H3
  • InChiKey: XGWHBQUKHSXNBJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 3-cyano-3-[(3,4-dimethyl-2-oxo-5-phenyl-1-oxa-3-aza-2$l^{5}-phosphacyclopent-2-yl)oxy]-3-phenyl-propanoate
  • 3-cyano-3-[(3,4-dimethyl-2-oxo-5-phenyl-1-oxa-3-aza-2$l^{5}-phosphacyclopent-2-yl)oxy]-3-phenylpropanoic acid methyl ester
  • 3-cyano-3-[(2-keto-3,4-dimethyl-5-phenyl-1-oxa-3-aza-2$l^{5}-phosphacyclopent-2-yl)oxy]-3-phenyl-propionic acid methyl ester
  • NSC711747
  • NCI60_039195

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
Schistosoma mansoni RAR-like nuclear receptor 0.002 0.0221 0.0679
Schistosoma mansoni hypothetical protein 0.0021 0.0235 0.0721
Brugia malayi sulfakinin receptor protein 0.0244 0.4811 0.4845
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.002 0.0221 0.0223
Entamoeba histolytica hypothetical protein 0.0021 0.0235 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.002 0.0221 0.0223
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0186 0.5
Loa Loa (eye worm) hypothetical protein 0.0011 0.002 0.002
Loa Loa (eye worm) steroid hormone receptor 0.002 0.0221 0.0223
Loa Loa (eye worm) hypothetical protein 0.0011 0.0024 0.0024
Brugia malayi hypothetical protein 0.0011 0.0024 0.0024
Brugia malayi nuclear hormone receptor 0.002 0.0221 0.0223
Echinococcus granulosus nuclear receptor 2DBD gamma 0.002 0.0221 0.0221
Leishmania major hypothetical protein, conserved 0.0021 0.0235 1
Toxoplasma gondii exonuclease III APE 0.0019 0.0186 0.5
Schistosoma mansoni thyroid hormone receptor 0.002 0.0221 0.0679
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0011 0.0024 0.0024
Echinococcus granulosus FTZ F1 alpha 0.002 0.0221 0.0221
Schistosoma mansoni retinoid-x-receptor (RXR) 0.002 0.0221 0.0679
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.002 0.0221 0.0679
Brugia malayi Nuclear hormone receptor family member nhr-40 0.002 0.0221 0.0223
Trichomonas vaginalis GTP binding protein rare7l, putative 0.0021 0.0235 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0011 0.0024 0.0024
Brugia malayi Nuclear hormone receptor family member nhr-31 0.002 0.0221 0.0223
Onchocerca volvulus 0.0021 0.0235 0.0357
Loa Loa (eye worm) hypothetical protein 0.0021 0.0235 0.0236
Loa Loa (eye worm) hypothetical protein 0.002 0.0221 0.0223
Schistosoma mansoni hypothetical protein 0.0168 0.3259 1
Brugia malayi Protein kinase domain containing protein 0.0493 0.9931 1
Trichomonas vaginalis hypothetical protein 0.0021 0.0235 1
Schistosoma mansoni metabotropic glutamate receptor 0.002 0.0217 0.0665
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0186 0.5
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0011 0.002 0.002
Loa Loa (eye worm) hypothetical protein 0.002 0.0221 0.0223
Echinococcus multilocularis GTP binding protein Parf 0.0021 0.0235 0.0236
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0186 0.0186
Loa Loa (eye worm) hypothetical protein 0.0021 0.0235 0.0236
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.002 0.0221 0.0223
Loa Loa (eye worm) hypothetical protein 0.002 0.0221 0.0223
Schistosoma mansoni thyroid hormone receptor 0.002 0.0221 0.0679
Brugia malayi Nuclear hormone receptor family member nhr-25 0.002 0.0221 0.0223
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.002 0.0221 0.0223
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0051 0.0849 0.0855
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.002 0.0221 0.0223
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.002 0.0221 0.0223
Brugia malayi Nuclear hormone receptor-like 1 0.002 0.0221 0.0223
Brugia malayi Nuclear hormone receptor family member nhr-49 0.002 0.0221 0.0223
Echinococcus granulosus retinoic acid receptor rxr beta a 0.002 0.0221 0.0221
Brugia malayi metabotropic glutamate receptor type 2 0.002 0.0217 0.0218
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0186 0.0187
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.002 0.0221 0.0223
Brugia malayi Steroid receptor seven-up type 2 0.002 0.0221 0.0223
Onchocerca volvulus Protein ultraspiracle homolog 0.002 0.0221 0.0336
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0186 0.0187
Plasmodium falciparum ras-related protein Rab-5A 0.0021 0.0235 1
Schistosoma mansoni nuclear hormone receptor 0.002 0.0221 0.0679
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0035 0.0514 0.0518
Schistosoma mansoni Tr4/Tr2 (homologue) 0.002 0.0221 0.0679
Loa Loa (eye worm) hypothetical protein 0.0011 0.0024 0.0024
Loa Loa (eye worm) hypothetical protein 0.0011 0.0024 0.0024
Echinococcus granulosus GTP binding protein Parf 0.0021 0.0235 0.0235
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.002 0.0221 0.0221
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.002 0.0221 0.0223
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0011 0.0024 0.0024
Trypanosoma cruzi Rab-like 5, small G protein 0.0021 0.0235 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.002 0.0221 0.0223
Brugia malayi nuclear receptor RXR 0.0011 0.0024 0.0024
Schistosoma mansoni ap endonuclease 0.0019 0.0186 0.0571
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0011 0.002 0.002
Brugia malayi hypothetical protein 0.0244 0.4811 0.4845
Brugia malayi Nuclear hormone receptor family member nhr-19 0.002 0.0221 0.0223
Echinococcus multilocularis ecdysone induced protein 78C 0.002 0.0221 0.0223
Loa Loa (eye worm) hypothetical protein 0.002 0.0221 0.0223
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0011 0.0024 0.0073
Loa Loa (eye worm) hypothetical protein 0.002 0.0221 0.0223
Trypanosoma cruzi hypothetical protein, conserved 0.0021 0.0235 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.002 0.0221 0.0221
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.002 0.0221 0.0221
Echinococcus multilocularis geminin 0.0168 0.3259 0.3281
Brugia malayi Metabotropic glutamate receptor precursor. 0.0041 0.0652 0.0657
Plasmodium vivax ras-related protein Rab-5A, putative 0.0021 0.0235 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0186 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.002 0.0221 0.0223
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.002 0.0221 0.0679
Brugia malayi hypothetical protein 0.0021 0.0235 0.0236
Onchocerca volvulus Bile acid receptor homolog 0.033 0.6576 1
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0235 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.002 0.0221 0.0223
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.002 0.0221 0.0223
Brugia malayi Nuclear hormone receptor family member nhr-14 0.002 0.0221 0.0223
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0047 0.0769 0.236
Trypanosoma cruzi hypothetical protein, conserved 0.0021 0.0235 1
Schistosoma mansoni ap endonuclease 0.0019 0.0186 0.0571
Trypanosoma cruzi hypothetical protein, conserved 0.0021 0.0235 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.002 0.0221 0.0679
Schistosoma mansoni retinoic acid receptor RXR 0.002 0.0221 0.0679
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.002 0.0221 0.0223
Loa Loa (eye worm) hypothetical protein 0.033 0.6576 0.6621
Loa Loa (eye worm) hypothetical protein 0.0021 0.0235 0.0236
Loa Loa (eye worm) hypothetical protein 0.0011 0.0024 0.0024
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.0024 0.0073
Entamoeba histolytica hypothetical protein 0.0021 0.0235 1
Onchocerca volvulus 0.002 0.0221 0.0336
Brugia malayi steroid hormone receptor 0.002 0.0221 0.0223
Brugia malayi hypothetical protein 0.0011 0.0024 0.0024
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.002 0.0221 0.0223
Echinococcus granulosus geminin 0.0168 0.3259 0.3259
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.002 0.0221 0.0221
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.002 0.0221 0.0221
Loa Loa (eye worm) hypothetical protein 0.002 0.0221 0.0223
Brugia malayi RAB, member of RAS oncogene family-like 5 0.0021 0.0235 0.0236
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0186 0.5
Loa Loa (eye worm) hypothetical protein 0.0011 0.0024 0.0024
Echinococcus multilocularis ras-related protein rab-5 0.0021 0.0235 0.0236
Schistosoma mansoni metabotropic glutamate receptor 0.0035 0.0514 0.1579
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.0024 0.0024
Echinococcus multilocularis leucine rich repeat serine:threonine protein 0.0493 0.9931 1
Schistosoma mansoni coup transcription factor 0.002 0.0221 0.0679
Brugia malayi Receptor family ligand binding region containing protein 0.0011 0.002 0.002
Brugia malayi ecdysteroid receptor 0.033 0.6576 0.6621
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.002 0.0221 0.0336
Brugia malayi Nuclear hormone receptor family member nhr-1 0.002 0.0221 0.0223
Loa Loa (eye worm) hypothetical protein 0.0051 0.0849 0.0855
Echinococcus multilocularis thyroid hormone receptor alpha 0.002 0.0221 0.0223
Loa Loa (eye worm) hypothetical protein 0.0244 0.4811 0.4845
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.002 0.0221 0.0223
Brugia malayi Nuclear hormone receptor family member nhr-41 0.002 0.0221 0.0223
Echinococcus multilocularis FTZ F1 alpha 0.002 0.0221 0.0223
Brugia malayi Nuclear hormone receptor family member nhr-25 0.002 0.0221 0.0223
Brugia malayi photoreceptor-specific nuclear receptor 0.002 0.0221 0.0223
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.0024 0.0024
Brugia malayi Ras-related protein ypt4 0.0021 0.0235 0.0236
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0037 0.0573 0.0576
Schistosoma mansoni steroid hormone receptor ad4bp 0.002 0.0221 0.0679
Loa Loa (eye worm) glutamate receptor 0.0016 0.0137 0.0138
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.002 0.0221 0.0223
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.002 0.0221 0.0679
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.002 0.0221 0.0223
Echinococcus granulosus metabotropic glutamate receptor 5 0.0051 0.0849 0.0849
Trypanosoma brucei Rab-like 5, small G protein 0.0021 0.0235 1
Brugia malayi nuclear receptor NHR-88 0.002 0.0221 0.0223
Onchocerca volvulus Mitochondrial Rho GTPase homolog 0.0021 0.0235 0.0357
Leishmania major hypothetical protein, conserved 0.0021 0.0235 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0221 0.0223
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0186 0.5
Echinococcus multilocularis rab protein 3 0.0021 0.0235 0.0236
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0186 0.0187
Echinococcus granulosus rab protein 3 0.0021 0.0235 0.0235
Echinococcus granulosus metabotropic glutamate receptor 2 0.0035 0.0514 0.0514
Loa Loa (eye worm) TKL/LRRK protein kinase 0.0493 0.9931 1
Echinococcus granulosus ecdysone induced protein 78C 0.002 0.0221 0.0221
Schistosoma mansoni hypothetical protein 0.0168 0.3259 1
Loa Loa (eye worm) glutamate receptor 0.0041 0.0652 0.0657

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.919 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) -4.623 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) -4.586 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) -4.572 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) -4.528 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) -4.502 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) -4.491 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) -4.49 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) -4.426 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) -4.379 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
GI50 (functional) -4.192 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

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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