Detailed information for compound 1280288

Basic information

Technical information
  • TDR Targets ID: 1280288
  • Name: phenylmethyl 2-[3-[(4-methylphenyl)methyl]-7- oxotriazolo[5,4-d]pyrimidin-6-yl]acetate
  • MW: 389.407 | Formula: C21H19N5O3
  • H donors: 0 H acceptors: 4 LogP: 2.7 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cn1cnc2c(c1=O)nnn2Cc1ccc(cc1)C)OCc1ccccc1
  • InChi: 1S/C21H19N5O3/c1-15-7-9-16(10-8-15)11-26-20-19(23-24-26)21(28)25(14-22-20)12-18(27)29-13-17-5-3-2-4-6-17/h2-10,14H,11-13H2,1H3
  • InChiKey: YHNFRCGVGHVJSA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • phenylmethyl 2-[3-[(4-methylphenyl)methyl]-7-oxo-triazolo[5,4-d]pyrimidin-6-yl]acetate
  • 2-[3-[(4-methylphenyl)methyl]-7-oxo-6-triazolo[5,4-d]pyrimidinyl]acetic acid phenylmethyl ester
  • 2-[7-keto-3-(4-methylbenzyl)triazolo[5,4-d]pyrimidin-6-yl]acetic acid benzyl ester
  • phenylmethyl 2-[3-[(4-methylphenyl)methyl]-7-oxo-[1,2,3]triazolo[5,4-d]pyrimidin-6-yl]ethanoate
  • MLS000102482
  • SMR000016676
  • MLS000092744

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi Protein kinase B 0.0212 0.6622 1
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0193 0.5959 1
Toxoplasma gondii AGC kinase 0.0291 0.9337 1
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0193 0.5959 1
Giardia lamblia Kinase, AGC PKA 0.0193 0.5959 0.5
Entamoeba histolytica protein kinase, putative 0.031 1 1
Leishmania major protein kinase, putative,serine/threonine protein kinase, putative 0.0021 0 0.5
Echinococcus granulosus serine threonine protein kinase nrc 0.0193 0.5959 0.8303
Trichomonas vaginalis AGC family protein kinase 0.031 1 1
Trichomonas vaginalis AGC family protein kinase 0.0119 0.3378 0.3378
Echinococcus multilocularis nervana 2 0.0191 0.5885 0.8113
Schistosoma mansoni serine/threonine-protein kinase 0.0212 0.6622 1
Leishmania major protein kinase, putative 0.0021 0 0.5
Brugia malayi p70 ribosomal S6 kinase beta 0.0291 0.9337 0.909
Trichomonas vaginalis AGC family protein kinase 0.01 0.2715 0.2715
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0193 0.5959 0.8303
Entamoeba histolytica protein kinase, putative 0.0291 0.9337 0.9337
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0193 0.5959 0.8303
Entamoeba histolytica protein kinase 2, putative 0.0193 0.5959 0.5959
Echinococcus multilocularis Glutaredoxin protein 5 0.0191 0.5885 0.8113
Entamoeba histolytica PH domain containing protein kinase, putative 0.0212 0.6622 0.6622
Leishmania major protein kinase, putative 0.0021 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.031 1 1
Entamoeba histolytica protein kinase, putative 0.01 0.2715 0.2715
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0212 0.6622 1
Leishmania major rac serine-threonine kinase, putative,protein kinase, putative 0.0021 0 0.5
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0193 0.5959 0.8999
Leishmania major folate/biopterin transporter, putative 0.0021 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.01 0.2715 0.2715
Echinococcus granulosus nervana 2 0.0191 0.5885 0.8113
Trypanosoma brucei rac serine-threonine kinase, putative 0.031 1 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0212 0.6622 0.6622
Trichomonas vaginalis serine/threonine-protein kinase sgk, putative 0.0098 0.2641 0.2641
Echinococcus multilocularis rac serine:threonine kinase 0.0212 0.6622 1
Trichomonas vaginalis AGC family protein kinase 0.01 0.2715 0.2715
Entamoeba histolytica protein kinase, putative 0.031 1 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0191 0.5885 0.8113
Echinococcus granulosus Glutaredoxin protein 5 0.0191 0.5885 0.8113
Loa Loa (eye worm) AGC/AKT protein kinase 0.031 1 1
Echinococcus multilocularis nervana 2 0.0191 0.5885 0.8113
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0291 0.9337 0.909
Leishmania major serine/threonine-protein kinase a, putative 0.0021 0 0.5
Echinococcus granulosus nervana 2 0.0191 0.5885 0.8113
Trichomonas vaginalis AGC family protein kinase 0.031 1 1
Schistosoma mansoni serine/threonine-protein kinase 0.0212 0.6622 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0191 0.5885 0.8113
Trichomonas vaginalis AGC family protein kinase 0.031 1 1
Echinococcus granulosus serine/threonine protein kinase 0.0212 0.6622 1
Trichomonas vaginalis AGC family protein kinase 0.031 1 1
Trichomonas vaginalis AGC family protein kinase 0.031 1 1
Trichomonas vaginalis AGC family protein kinase 0.031 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.2589 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.3323 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS for Inducers of the Endoplasmic Reticulum Stress Response (ERSR) in Human Glioma: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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