Detailed information for compound 443618

Basic information

Technical information
  • TDR Targets ID: 443618
  • Name: (2R,3S,5R)-5-(2-amino-6-thiophen-2-ylpurin-9- yl)-2-(hydroxymethyl)oxolan-3-ol
  • MW: 333.366 | Formula: C14H15N5O3S
  • H donors: 3 H acceptors: 5 LogP: 0.45 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc(N)nc2c1cccs1
  • InChi: 1S/C14H15N5O3S/c15-14-17-11(9-2-1-3-23-9)12-13(18-14)19(6-16-12)10-4-7(21)8(5-20)22-10/h1-3,6-8,10,20-21H,4-5H2,(H2,15,17,18)/t7-,8+,10+/m0/s1
  • InChiKey: BWDWIFXRRSJJQJ-QXFUBDJGSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2R,3S,5R)-5-[2-amino-6-(2-thienyl)purin-9-yl]-2-(hydroxymethyl)tetrahydrofuran-3-ol
  • (2R,3S,5R)-5-[2-amino-6-(2-thienyl)-9-purinyl]-2-(hydroxymethyl)-3-tetrahydrofuranol
  • (2R,3S,5R)-5-(2-azanyl-6-thiophen-2-yl-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
  • (2R,3S,5R)-5-[2-amino-6-(2-thienyl)purin-9-yl]-2-methylol-tetrahydrofuran-3-ol
  • (2R,3S,5R)-5-(2-amino-6-thiophen-2-yl-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol

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
Mycobacterium ulcerans cytoplasmic peptidase PepQ 0.0028 0 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0225 1 1
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0158 0.6579 0.6579
Echinococcus multilocularis methionyl aminopeptidase 2 0.0225 1 1
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.0225 1 1
Mycobacterium ulcerans methionine aminopeptidase MapB 0.0028 0 0.5
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.0028 0 0.5
Brugia malayi gamma-secretase subunit aph-1 0.0158 0.6579 0.6579
Plasmodium vivax methionine aminopeptidase 2, putative 0.0225 1 1
Trypanosoma cruzi Aph-1 protein, putative 0.0061 0.1698 0.1698
Wolbachia endosymbiont of Brugia malayi Xaa-Pro aminopeptidase 0.0028 0 0.5
Trypanosoma cruzi Aph-1 protein, putative 0.0061 0.1698 0.1698
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.0028 0 0.5
Mycobacterium ulcerans dipeptidase PepE 0.0028 0 0.5
Mycobacterium tuberculosis Dipeptidase PepE 0.0028 0 0.5
Giardia lamblia Methionine aminopeptidase 0.0225 1 1
Entamoeba histolytica methionine aminopeptidase, putative 0.0225 1 1
Leishmania major methionine aminopeptidase 2, putative 0.0225 1 1
Toxoplasma gondii methionine aminopeptidase 2, putative 0.0225 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0225 1 1
Echinococcus granulosus gamma secretase subunit aph 1 0.0158 0.6579 0.6579
Chlamydia trachomatis aminopeptidase P 0.0028 0 0.5
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.0028 0 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0225 1 1
Loa Loa (eye worm) initiation factor 2-associated protein 0.0225 1 1
Mycobacterium tuberculosis Probable cytoplasmic peptidase PepQ 0.0028 0 0.5
Plasmodium falciparum methionine aminopeptidase 2 0.0225 1 1
Treponema pallidum methionine aminopeptidase (map) 0.0028 0 0.5
Schistosoma mansoni hypothetical protein 0.0029 0.0059 0.0059
Trypanosoma brucei Aph-1 protein, putative 0.0061 0.1698 0.1698
Echinococcus multilocularis gamma secretase subunit aph 1 0.0158 0.6579 0.6579
Mycobacterium ulcerans aminopeptidase 0.0028 0 0.5
Mycobacterium ulcerans methionine aminopeptidase 0.0028 0 0.5
Mycobacterium leprae Probable cytoplasmic peptidase PepQ 0.0028 0 0.5
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.0028 0 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0225 1 1
Onchocerca volvulus 0.009 0.3162 0.3162
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.0225 1 1
Schistosoma mansoni gamma-secretase subunit aph-1 0.0158 0.6579 0.6579
Chlamydia trachomatis methionine aminopeptidase 0.0028 0 0.5
Treponema pallidum aminopeptidase P 0.0028 0 0.5
Mycobacterium ulcerans dipeptidase 0.0028 0 0.5
Trypanosoma brucei methionine aminopeptidase 2, putative 0.0225 1 1
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0225 1 1
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.0225 1 1
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0225 1 1
Echinococcus granulosus methionyl aminopeptidase 2 0.0225 1 1
Trypanosoma brucei RNA helicase, putative 0.0029 0.0059 0.0059
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.0028 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 38 uM Cytostatic activity against human HT1080 cells by MTT assay ChEMBL. 17804231
IC50 (functional) = 38 uM Cytostatic activity against human HT1080 cells by MTT assay ChEMBL. 17804231
IC50 (functional) = 340 uM Cytostatic activity against human CCRFCEM cells by MTT assay ChEMBL. 17804231
IC50 (functional) = 340 uM Cytostatic activity against human CCRFCEM cells by MTT assay ChEMBL. 17804231
IC50 (ADMET) = 500 uM Cytostatic activity against human WI38 cells MTT assay ChEMBL. 17804231
Survival (functional) = 69 % Cytostatic activity against human HT1080 cells assessed as relative percent survival at 25 uM by MTT assay ChEMBL. 17804231
Survival (functional) = 69 % Cytostatic activity against human HT1080 cells assessed as relative percent survival at 25 uM by MTT assay ChEMBL. 17804231
Survival (functional) = 91 % Cytostatic activity against human WI38 cells assessed as relative percent survival at 25 uM by MTT assay ChEMBL. 17804231
Survival (functional) = 91 % Cytostatic activity against human WI38 cells assessed as relative percent survival at 25 uM by MTT assay ChEMBL. 17804231
Survival (ADMET) = 92 % Cytostatic activity against human WI38 cells assessed as relative percent survival at 5 uM by MTT assay ChEMBL. 17804231
Survival (functional) = 97 % Cytostatic activity against human HT1080 cells assessed as relative percent survival at 5 uM by MTT assay ChEMBL. 17804231
Survival (functional) = 97 % Cytostatic activity against human HT1080 cells assessed as relative percent survival at 5 uM by MTT assay ChEMBL. 17804231

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

1 literature reference was collected for this gene.

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