Detailed information for compound 1631060

Basic information

Technical information
  • TDR Targets ID: 1631060
  • Name: 2-[[4-[[4-(phenylmethylsulfanyl)pyrazolo[4,5- e]pyrimidin-1-yl]methyl]triazol-1-yl]methoxy] ethanol
  • MW: 397.454 | Formula: C18H19N7O2S
  • H donors: 1 H acceptors: 6 LogP: 1.12 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCOCn1nnc(c1)Cn1ncc2c1ncnc2SCc1ccccc1
  • InChi: 1S/C18H19N7O2S/c26-6-7-27-13-24-9-15(22-23-24)10-25-17-16(8-21-25)18(20-12-19-17)28-11-14-4-2-1-3-5-14/h1-5,8-9,12,26H,6-7,10-11,13H2
  • InChiKey: SFGCUMYIORUHLM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[4-[[4-(phenylmethylthio)-1-pyrazolo[4,5-e]pyrimidinyl]methyl]-1-triazolyl]methoxy]ethanol
  • 2-[[4-[[4-(benzylthio)pyrazolo[4,5-e]pyrimidin-1-yl]methyl]triazol-1-yl]methoxy]ethanol
  • 2-[[4-[[4-(phenylmethylsulfanyl)pyrazolo[4,5-e]pyrimidin-1-yl]methyl]-1,2,3-triazol-1-yl]methoxy]ethanol
  • NSC710499
  • AIDS-077948
  • AIDS077948
  • NCI60_038892
  • 4-benzylthio-1-{[(1-(2-hydroxyethoxy)methyl)-1,2,3-triazol-4-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidine

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
Trypanosoma cruzi adenosine kinase, putative 0.0083 0.023 1
Leishmania major putative PfkB family sugar kinase 0.0083 0.023 1
Brugia malayi Ribokinase 0.0083 0.023 0.023
Leishmania major adenosine kinase-like protein 0.0083 0.023 1
Entamoeba histolytica fructokinase, putative 0.0083 0.023 1
Trypanosoma cruzi adenosine kinase, putative 0.0083 0.023 1
Schistosoma mansoni ribokinase 0.0083 0.023 1
Mycobacterium tuberculosis Ribokinase RbsK 0.0083 0.023 0.5
Mycobacterium ulcerans carbohydrate kinase CbhK 0.0083 0.023 0.5
Trichomonas vaginalis ribokinase, putative 0.0083 0.023 1
Mycobacterium tuberculosis Adenosine kinase 0.0083 0.023 0.5
Leishmania major adenosine kinase, putative 0.0083 0.023 1
Trypanosoma cruzi adenosine kinase, putative 0.0083 0.023 1
Plasmodium falciparum cyclin 0.0034 0 0.5
Onchocerca volvulus Ribokinase homolog 0.0083 0.023 0.023
Entamoeba histolytica kinase, PfkB family 0.0083 0.023 1
Entamoeba histolytica Hypothetical protein T24C12.3, putative 0.0083 0.023 1
Leishmania major tagatose-6-phosphate kinase-like protein 0.0083 0.023 1
Leishmania major adenosine kinase-like protein 0.0083 0.023 1
Brugia malayi Adenosine kinase-like 0.0083 0.023 0.023
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.023 1
Trichomonas vaginalis ribokinase, putative 0.0083 0.023 1
Giardia lamblia Ribokinase 0.0083 0.023 1
Onchocerca volvulus 0.2177 1 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.023 0.023
Trypanosoma cruzi adenosine kinase, putative 0.0083 0.023 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.023 0.023
Entamoeba histolytica tagatose-6-phosphate kinase, putative 0.0083 0.023 1
Leishmania major ribokinase, putative 0.0083 0.023 1
Echinococcus granulosus ribokinase 0.0083 0.023 1
Onchocerca volvulus Putative pyridoxal kinase 0.0083 0.023 0.023
Trypanosoma brucei adenosine kinase, putative 0.0083 0.023 1
Trichomonas vaginalis ribokinase, putative 0.0083 0.023 1
Schistosoma mansoni adenosine kinase 0.0083 0.023 1
Toxoplasma gondii kinase, pfkB family protein 0.0083 0.023 0.5
Trypanosoma brucei adenosine kinase, putative 0.0083 0.023 1
Mycobacterium leprae Probable adenosine kinase adk 0.0083 0.023 0.5
Echinococcus multilocularis ribokinase 0.0083 0.023 1
Entamoeba histolytica ribokinase, putative 0.0083 0.023 1
Toxoplasma gondii kinase, pfkB family protein 0.0083 0.023 0.5
Leishmania major tagatose-6-phosphate kinase-like protein 0.0083 0.023 1
Mycobacterium tuberculosis 6-phosphofructokinase PfkB (phosphohexokinase) (phosphofructokinase) 0.0083 0.023 0.5
Loa Loa (eye worm) hypothetical protein 0.2177 1 1
Echinococcus granulosus adenosine kinase 0.0083 0.023 1
Schistosoma mansoni adenosine kinase 0.0083 0.023 1
Echinococcus multilocularis pseudouridine metabolizing bifunctional protein 0.0083 0.023 1
Echinococcus granulosus pseudouridine metabolizing bifunctional protein 0.0083 0.023 1
Echinococcus multilocularis adenosine kinase 0.0083 0.023 1
Trypanosoma cruzi ribokinase, putative 0.0083 0.023 1
Trypanosoma brucei ribokinase, putative 0.0083 0.023 1
Trypanosoma brucei ribokinase, putative 0.0083 0.023 1
Mycobacterium ulcerans fructokinase, PfkB 0.0083 0.023 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.863 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) -4.841 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) -4.417 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) -4.409 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) -4.36 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) -4.209 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) -4.188 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) -4.118 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) -4.003 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) -4.001 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

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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