Detailed information for compound 1847459

Basic information

Technical information
  • TDR Targets ID: 1847459
  • Name: 4-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5 -(hydroxymethyl)oxolan-2-yl]pyrrolo[5,4-d]pyr imidine-5-carbothioamide
  • MW: 327.335 | Formula: C12H14FN5O3S
  • H donors: 4 H acceptors: 4 LogP: -0.84 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1O[C@H]([C@H]([C@@H]1O)F)n1cc(c2c1ncnc2N)C(=S)N
  • InChi: 1S/C12H14FN5O3S/c13-7-8(20)5(2-19)21-12(7)18-1-4(10(15)22)6-9(14)16-3-17-11(6)18/h1,3,5,7-8,12,19-20H,2H2,(H2,15,22)(H2,14,16,17)/t5-,7+,8-,12-/m1/s1
  • InChiKey: KXABSFMWMQVAIC-ADVRJHOBSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrrolo[5,4-d]pyrimidine-5-carbothioamide
  • 4-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]-5-pyrrolo[5,4-d]pyrimidinecarbothioamide
  • 4-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]pyrrolo[5,4-d]pyrimidine-5-carbothioamide
  • 4-Amino-7-(2-deoxy-2-fluoro-.beta.-D-arabinofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide
  • AIDS-292201
  • AIDS292201

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 reverse transcriptase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
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
Giardia lamblia AAA family ATPase 0.0215 0.4742 0.5
Trypanosoma brucei Valosin-containing protein 0.0341 0.9326 1
Brugia malayi valosin containing protein 0.0211 0.4584 1
Toxoplasma gondii cell division protein CDC48CY 0.0359 1 1
Mycobacterium tuberculosis Putative conserved ATPase 0.0215 0.4742 0.5
Entamoeba histolytica transitional endoplasmic reticulum ATPase, putative 0.0341 0.9326 0.5
Trichomonas vaginalis spermatogenesis associated factor, putative 0.0359 1 1
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0149 0.232 0.1874
Loa Loa (eye worm) vesicle-fusing ATPase 0.0211 0.4584 1
Leishmania major Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog 0.0341 0.9326 0.5
Onchocerca volvulus Transitional endoplasmic reticulum ATPase homolog 0.0359 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0211 0.4584 1
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.0359 1 1
Plasmodium falciparum cell division cycle protein 48 homologue, putative 0.0341 0.9326 0.5
Entamoeba histolytica cdc48-like protein, putative 0.0341 0.9326 0.5
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0359 1 1
Toxoplasma gondii cell division protein CDC48AP 0.0215 0.4742 0.0000097958
Brugia malayi vesicle-fusing ATPase 0.0211 0.4584 1
Mycobacterium ulcerans ATPase 0.0215 0.4742 0.5
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0341 0.9326 0.9287
Plasmodium vivax cell division cycle protein 48 homologue, putative 0.0341 0.9326 1
Trypanosoma cruzi Valosin-containing protein, putative 0.0341 0.9326 0.5

Activities

Activity type Activity value Assay description Source Reference
Growth rate (functional) = 5 uM Antiproliferative activity in L1210 Murine Leukemia in vitro expressed as Growth rate in the presence of compound ChEMBL. 7562946
IC50 (binding) = 0.07 uM antiviral activity in Human immunodeficiency virus-1 as reverse transcriptase activity in culture supernatant ChEMBL. 7562946
IC50 (functional) = 2 uM Visual cytotoxicity scored on CEM cells at time of HCMV plaque enumeration ChEMBL. 7562946
IC50 (functional) = 3 uM cell growth inhibition was determined in KB cells in quadruplicate assays ChEMBL. 7562946
IC50 (functional) = 3.1 uM Visual cytotoxicity scored on HFF cells at time of HCMV plaque enumeration ChEMBL. 7562946
IC50 (functional) = 5 uM antiproliferative activity in L1210 Murine Leukemia in vitro expressed as concentration required to decrease growth rate to 50% of control ChEMBL. 7562946

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 7562946
Homo sapiens ChEMBL23 7562946

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.