Detailed information for compound 1644202

Basic information

Technical information
  • TDR Targets ID: 1644202
  • Name: Dimethyl 3,5-dioxo-4-phenyl-1,2,4-triazolidin e-1,2-dicarboxylate
  • MW: 293.232 | Formula: C12H11N3O6
  • H donors: 0 H acceptors: 4 LogP: 1.42 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)n1n(C(=O)OC)c(=O)n(c1=O)c1ccccc1
  • InChi: 1S/C12H11N3O6/c1-20-11(18)14-9(16)13(8-6-4-3-5-7-8)10(17)15(14)12(19)21-2/h3-7H,1-2H3
  • InChiKey: CYKNMYXRNSGXHN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3,5-dioxo-4-phenyl-1,2,4-triazolidine-1,2-dicarboxylic acid dimethyl ester
  • 3,5-diketo-4-phenyl-1,2,4-triazolidine-1,2-dicarboxylic acid dimethyl ester
  • NCI60_033226
  • AIDS-151622
  • AIDS151622
  • NSC692611

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
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.092 1 1
Brugia malayi cathepsin Z-like cysteine proteinase 0.0174 0.1347 0.1347
Loa Loa (eye worm) hypothetical protein 0.0174 0.1347 0.1347
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0324 0.3094 0.2019
Schistosoma mansoni cathepsin s 0.0303 0.2843 0.1729
Loa Loa (eye worm) hypothetical protein 0.0303 0.2843 0.2843
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0476 0.4855 0.4054
Trypanosoma cruzi cysteine peptidase, putative 0.092 1 1
Brugia malayi Cathepsin L-like precursor 0.0617 0.6492 0.6492
Leishmania major cathepsin L-like protease 0.092 1 1
Leishmania major cathepsin L-like protease 0.092 1 1
Loa Loa (eye worm) hypothetical protein 0.0174 0.1347 0.1347
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0476 0.4855 0.4054
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.092 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.092 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.092 1 1
Brugia malayi cathepsin L precursor 0.0174 0.1347 0.1347
Echinococcus multilocularis cathepsin L cysteine protease 0.092 1 1
Brugia malayi cathepsin B-like cysteine proteinase 0.0324 0.3094 0.3094
Schistosoma mansoni cathepsin F (C01 family) 0.092 1 1
Entamoeba histolytica cysteine protease, putative 0.092 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.092 1 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0174 0.1347 0.1347
Trypanosoma cruzi cruzipain precursor, putative 0.0303 0.2843 0.1729
Echinococcus granulosus cathepsin l1 0.0617 0.6492 0.5946
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.092 1 1
Brugia malayi Papain family cysteine protease containing protein 0.0174 0.1347 0.1347
Loa Loa (eye worm) cysteine protease 0.092 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0324 0.3094 0.2019
Plasmodium vivax vivapain-2 0.092 1 1
Loa Loa (eye worm) cathepsin B 0.022 0.1887 0.1887
Plasmodium vivax vivapain-3 0.0476 0.4855 0.4054
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.092 1 1
Loa Loa (eye worm) hypothetical protein 0.0303 0.2843 0.2843
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0324 0.3094 0.2019
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.022 0.1887 0.0624
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.092 1 1
Leishmania major cathepsin L-like protease 0.092 1 1
Loa Loa (eye worm) hypothetical protein 0.0617 0.6492 0.6492
Brugia malayi Cathepsin L-like precursor 0.0617 0.6492 0.6492
Toxoplasma gondii cathepsin B 0.022 0.1887 0.0624
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0303 0.2843 0.2843
Loa Loa (eye worm) ctsf protein 0.092 1 1
Brugia malayi cathepsin L-like cysteine proteinase, identical 0.0303 0.2843 0.2843
Brugia malayi cahepsin L-like non-peptiedase homolog 0.0174 0.1347 0.1347
Echinococcus granulosus cathepsin l1 0.092 1 1
Loa Loa (eye worm) hypothetical protein 0.0174 0.1347 0.1347
Trypanosoma cruzi cysteine peptidase, putative 0.0476 0.4855 0.4054
Entamoeba histolytica cysteine proteinase, putative 0.0476 0.4855 0.4054
Brugia malayi Papain family cysteine protease containing protein 0.0476 0.4855 0.4855
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0476 0.4855 0.4054
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.092 1 1
Brugia malayi Cathepsin L-like precursor 0.092 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.092 1 1
Leishmania major cathepsin L-like protease 0.092 1 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0476 0.4855 0.4054
Onchocerca volvulus 0.092 1 1
Echinococcus multilocularis cathepsin L cysteine protease 0.092 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0476 0.4855 0.4054
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.092 1 1
Brugia malayi Cathepsin L-like precursor 0.092 1 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0476 0.4855 0.4054
Loa Loa (eye worm) transcription factor SMAD2 0.0137 0.0928 0.0928
Brugia malayi cathepsin F-like cysteine proteinase 0.0303 0.2843 0.2843
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.092 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.092 1 1
Loa Loa (eye worm) hypothetical protein 0.092 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.092 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.092 1 1
Onchocerca volvulus Cathepsin L homolog 0.092 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.092 1 1
Plasmodium falciparum cysteine proteinase falcipain 1 0.0476 0.4855 0.4054
Entamoeba histolytica cysteine protease, putative 0.0476 0.4855 0.4054
Trypanosoma cruzi cysteine proteinase, putative 0.0476 0.4855 0.4054
Entamoeba histolytica cysteine proteinase, putative 0.0476 0.4855 0.4054
Entamoeba histolytica cysteine protease, putative 0.0476 0.4855 0.4054
Giardia lamblia Cathepsin B precursor 0.022 0.1887 1
Brugia malayi cathepsin L-like cysteine proteinase 0.0174 0.1347 0.1347
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0476 0.4855 0.3658
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.022 0.1887 0.0624
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.092 1 1
Entamoeba histolytica cysteine protease, putative 0.0476 0.4855 0.4054
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.092 1 1
Loa Loa (eye worm) cysteine proteinase cathepsin Z 0.0174 0.1347 0.1347
Brugia malayi fibroinase precursor 0.0174 0.1347 0.1347
Schistosoma mansoni cathepsin F (C01 family) 0.0617 0.6492 0.5946
Brugia malayi Cathepsin L-like precursor 0.092 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.092 1 1
Entamoeba histolytica cysteine proteinase, putative 0.092 1 1
Brugia malayi Cathepsin L-like precursor 0.092 1 1
Trypanosoma cruzi cysteine protease, putative 0.0476 0.4855 0.4054
Entamoeba histolytica cysteine proteinase 1, putative 0.0476 0.4855 0.4054
Echinococcus multilocularis cathepsin l cysteine peptidase 0.092 1 1
Echinococcus multilocularis cathepsin L 0.0476 0.4855 0.4054
Entamoeba histolytica cysteine protease, putative 0.0476 0.4855 0.4054
Entamoeba histolytica cysteine protease, putative 0.0476 0.4855 0.4054
Entamoeba histolytica cysteine proteinase 2 0.0476 0.4855 0.4054
Loa Loa (eye worm) hypothetical protein 0.0174 0.1347 0.1347
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0476 0.4855 0.4054
Entamoeba histolytica cysteine proteinase, putative 0.092 1 1
Loa Loa (eye worm) hypothetical protein 0.0174 0.1347 0.1347
Plasmodium vivax vivapain-2 0.092 1 1
Brugia malayi Papain family cysteine protease containing protein 0.0174 0.1347 0.1347
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.092 1 1
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0324 0.3094 0.2019
Plasmodium vivax vivapain-1 0.0476 0.4855 0.4054
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.092 1 1
Entamoeba histolytica cysteine protease, putative 0.0476 0.4855 0.4054
Echinococcus granulosus cathepsin L cysteine protease 0.0476 0.4855 0.4054
Echinococcus multilocularis cathepsin l cysteine peptidase 0.092 1 1
Echinococcus multilocularis cysteine protease 0.092 1 1
Loa Loa (eye worm) fibroinase 0.092 1 1
Plasmodium vivax unspecified product 0.0303 0.2843 0.1729
Entamoeba histolytica cysteine protease, putative 0.0476 0.4855 0.4054
Loa Loa (eye worm) hypothetical protein 0.0617 0.6492 0.6492
Brugia malayi Cathepsin L-like precursor 0.092 1 1
Brugia malayi cathepsin Z-like cysteine proteinase 0.0174 0.1347 0.1347
Entamoeba histolytica cysteine protease, putative 0.0476 0.4855 0.4054
Brugia malayi Papain family cysteine protease containing protein 0.0174 0.1347 0.1347
Plasmodium falciparum cysteine proteinase falcipain 2a 0.092 1 1
Entamoeba histolytica cysteine protease, putative 0.0476 0.4855 0.4054
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.092 1 1
Brugia malayi Cathepsin L-like precursor 0.0303 0.2843 0.2843
Loa Loa (eye worm) hypothetical protein 0.0324 0.3094 0.3094
Echinococcus multilocularis cysteine protease 0.092 1 1
Onchocerca volvulus 0.092 1 1
Toxoplasma gondii cathepsin CPL 0.092 1 1
Leishmania major cathepsin L-like protease 0.092 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.092 1 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.092 1 1
Leishmania major cathepsin L-like protease 0.092 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.092 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.092 1 1
Loa Loa (eye worm) hypothetical protein 0.0174 0.1347 0.1347
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.092 1 1
Onchocerca volvulus 0.092 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.092 1 1
Echinococcus granulosus cathepsin b 0.0324 0.3094 0.2019
Trypanosoma cruzi cysteine proteinase, putative 0.0476 0.4855 0.4054
Brugia malayi MH2 domain containing protein 0.0137 0.0928 0.0928
Loa Loa (eye worm) papain family cysteine protease containing protein 0.092 1 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0617 0.6492 0.5946
Trypanosoma cruzi cysteine peptidase, putative 0.092 1 1
Echinococcus granulosus cathepsin L 0.0476 0.4855 0.4054
Brugia malayi Papain family cysteine protease containing protein 0.092 1 1
Entamoeba histolytica cysteine protease, putative 0.0476 0.4855 0.4054
Echinococcus granulosus cathepsin L cysteine proteinase 0.092 1 1
Leishmania major cathepsin L-like protease 0.092 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0324 0.3094 0.2019
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.092 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.092 1 1
Loa Loa (eye worm) hypothetical protein 0.0303 0.2843 0.2843
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0174 0.1347 0.1347
Entamoeba histolytica cysteine protease, putative 0.0476 0.4855 0.4054
Brugia malayi cathepsin F-like cysteine proteinase 0.0174 0.1347 0.1347
Plasmodium falciparum cysteine proteinase falcipain 2b 0.092 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.092 1 1
Echinococcus multilocularis cathepsin b 0.0324 0.3094 0.2019
Plasmodium vivax unspecified product 0.0476 0.4855 0.4054
Echinococcus granulosus cathepsin b 0.0324 0.3094 0.2019
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.092 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0617 0.6492 0.5946
Onchocerca volvulus Cathepsin L homolog 0.092 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.092 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.092 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.092 1 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.092 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.092 1 1
Brugia malayi cathepsin L-like precursor 0.0617 0.6492 0.6492
Echinococcus granulosus cathepsin l cysteine peptidase 0.092 1 1
Onchocerca volvulus Cathepsin F homolog 0.092 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.092 1 1
Onchocerca volvulus 0.092 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0617 0.6492 0.5946
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.022 0.1887 0.0624
Leishmania major cathepsin L-like protease 0.092 1 1
Leishmania major cysteine peptidase A (CPA) 0.092 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0137 0.0928 0.0928
Brugia malayi Cathepsin L-like cysteine proteinase 0.0617 0.6492 0.6492
Onchocerca volvulus 0.092 1 1
Echinococcus multilocularis cathepsin b 0.0324 0.3094 0.2019
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.092 1 1
Loa Loa (eye worm) hypothetical protein 0.0617 0.6492 0.6492
Trypanosoma cruzi cruzipain precursor, putative 0.092 1 1
Brugia malayi Papain family cysteine protease containing protein 0.0476 0.4855 0.4855
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.092 1 1
Entamoeba histolytica cysteine protease, putative 0.0476 0.4855 0.4054
Giardia lamblia Cathepsin B precursor 0.022 0.1887 1
Onchocerca volvulus 0.092 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.092 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0476 0.4855 0.3658
Trypanosoma cruzi cysteine peptidase, putative 0.0303 0.2843 0.1729
Onchocerca volvulus 0.0617 0.6492 0.5946
Onchocerca volvulus 0.092 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0476 0.4855 0.4054
Entamoeba histolytica cysteine protease, putative 0.0476 0.4855 0.4054
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0617 0.6492 0.5946
Echinococcus granulosus cysteine protease 0.0476 0.4855 0.4054
Giardia lamblia Cathepsin B precursor 0.022 0.1887 1

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 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 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 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 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 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 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 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

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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