Detailed information for compound 1515519

Basic information

Technical information
  • TDR Targets ID: 1515519
  • Name: [(4aS,6S,7S,7aR)-6-(6-amino-2-chloropurin-9-y l)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[ 4,5-d][1,3]dioxin-7-yl] methanesulfonate
  • MW: 419.841 | Formula: C14H18ClN5O6S
  • H donors: 1 H acceptors: 5 LogP: 0.17 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1nc(N)c2c(n1)n(cn2)[C@H]1O[C@@H]2[C@H]([C@@H]1OS(=O)(=O)C)OC(OC2)(C)C
  • InChi: 1S/C14H18ClN5O6S/c1-14(2)23-4-6-8(25-14)9(26-27(3,21)22)12(24-6)20-5-17-7-10(16)18-13(15)19-11(7)20/h5-6,8-9,12H,4H2,1-3H3,(H2,16,18,19)/t6-,8+,9-,12-/m0/s1
  • InChiKey: QRELBCVFRNDZJZ-CIPNSKCISA-N  


Substructure search Similarity search

Network

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Synonyms

  • [(4aS,6S,7S,7aR)-6-(6-amino-2-chloro-purin-9-yl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[4,5-d][1,3]dioxin-7-yl] methanesulfonate
  • methanesulfonic acid [(4aS,6S,7S,7aR)-6-(6-amino-2-chloro-9-purinyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[4,5-d][1,3]dioxin-7-yl] ester
  • methanesulfonic acid [(4aS,6S,7S,7aR)-6-(6-amino-2-chloro-purin-9-yl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[4,5-d][1,3]dioxin-7-yl] ester
  • NCGC00013955
  • NSC-90841

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 tuberculosis Hypothetical protein 0.0332 0.1025 0.1025
Loa Loa (eye worm) thymidylate synthase 0.0698 0.222 0.222
Brugia malayi Protein kinase domain containing protein 0.1911 0.6181 0.6181
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.1911 0.6181 0.6181
Echinococcus granulosus 3-phosphoinositide-dependent protein kinase 1 0.1911 0.6181 0.6181
Trichomonas vaginalis AGC family protein kinase 0.1911 0.6181 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0935 0.2995 0.2995
Trichomonas vaginalis AGC family protein kinase 0.1911 0.6181 1
Mycobacterium ulcerans thymidylate synthase 0.0698 0.222 0.222
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1876 0.6066 1
Echinococcus multilocularis 3 phosphoinositide dependent protein kinase 1 0.1911 0.6181 0.6181
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.1911 0.6181 0.6181
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1876 0.6066 1
Schistosoma mansoni serine/threonine protein kinase 0.1911 0.6181 0.6181
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1876 0.6066 1
Brugia malayi thymidylate synthase 0.0698 0.222 0.222
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0332 0.1025 0.169
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1876 0.6066 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1876 0.6066 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0698 0.222 0.222
Onchocerca volvulus 0.0698 0.222 1
Mycobacterium ulcerans short chain dehydrogenase 0.0935 0.2995 0.2995
Brugia malayi phosphoinositide-dependent protein kinase I 0.1911 0.6181 0.6181
Trichomonas vaginalis conserved hypothetical protein 0.0332 0.1025 0.1659
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1876 0.6066 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0698 0.222 0.222
Echinococcus multilocularis thymidylate synthase 0.0698 0.222 0.222
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0698 0.222 0.222
Trichomonas vaginalis AGC family protein kinase 0.1911 0.6181 1
Brugia malayi hypothetical protein 0.0332 0.1025 0.1025
Entamoeba histolytica protein kinase, putative 0.1911 0.6181 1
Echinococcus granulosus thymidylate synthase 0.0698 0.222 0.222

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active 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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