Detailed information for compound 587173

Basic information

Technical information
  • TDR Targets ID: 587173
  • Name: 2-(4-butylanilino)-9-[(2R,4S,5R)-4-hydroxy-5- (hydroxymethyl)tetrahydrofuran-2-yl]-3H-purin -6-one
  • MW: 399.444 | Formula: C20H25N5O4
  • H donors: 4 H acceptors: 4 LogP: 2.08 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCc1ccc(cc1)Nc1[nH]c(=O)c2c(n1)n(cn2)[C@H]1C[C@@H]([C@H](O1)CO)O
  • InChi: 1S/C20H25N5O4/c1-2-3-4-12-5-7-13(8-6-12)22-20-23-18-17(19(28)24-20)21-11-25(18)16-9-14(27)15(10-26)29-16/h5-8,11,14-16,26-27H,2-4,9-10H2,1H3,(H2,22,23,24,28)/t14-,15+,16+/m0/s1
  • InChiKey: HPXCEMUJBTUFGO-ARFHVFGLSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(4-butylanilino)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]-3H-purin-6-one
  • 2-[(4-butylphenyl)amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one
  • 2-(4-butylanilino)-9-[(2R,4S,5R)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]-3H-purin-6-one
  • 2-(4-butylanilino)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one
  • N(2)-(4-n-butylphenyl) 2'-deoxyguanosine
  • 2-[(4-butylphenyl)amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purin-6-one
  • 2-[(4-butylphenyl)amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]-3H-purin-6-one
  • 2-[(4-butylphenyl)amino]-9-[(2R,4S,5R)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]-3H-purin-6-one
  • 87781-96-2
  • 1,9-Dihydro-2-((4-butylphenyl)amino)-9-(2-deoxy-beta-D-erythro-pentofuranosyl)-6H-purin-6-one
  • 6H-Purin-6-one, 1,9-dihydro-2-((4-butylphenyl)amino)-9-(2-deoxy-beta-D-erythro-pentofuranosyl)-
  • Butylphenyldeoxyguanosine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed), alpha 1, catalytic subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus DNA polymerase alpha catalytic subunit homolog Get druggable targets OG5_128177 All targets in OG5_128177
Giardia lamblia DNA polymerase alpha subunit A Get druggable targets OG5_128177 All targets in OG5_128177
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative Get druggable targets OG5_128177 All targets in OG5_128177
Trypanosoma brucei DNA polymerase alpha catalytic subunit Get druggable targets OG5_128177 All targets in OG5_128177
Plasmodium falciparum DNA polymerase alpha catalytic subunit A Get druggable targets OG5_128177 All targets in OG5_128177
Trypanosoma cruzi DNA polymerase I alpha catalytic subunit, putative Get druggable targets OG5_128177 All targets in OG5_128177
Leishmania donovani DNA polymerase I alpha catalytic subunit, putative Get druggable targets OG5_128177 All targets in OG5_128177
Leishmania major DNA polymerase I alpha catalytic subunit, putative Get druggable targets OG5_128177 All targets in OG5_128177
Theileria parva DNA polymerase alpha, putative Get druggable targets OG5_128177 All targets in OG5_128177
Trypanosoma congolense DNA polymerase alpha catalytic subunit Get druggable targets OG5_128177 All targets in OG5_128177
Neospora caninum DNA polymerase alpha catalytic subunit, putative Get druggable targets OG5_128177 All targets in OG5_128177
Schistosoma mansoni DNA polymerase alpha catalytic subunit Get druggable targets OG5_128177 All targets in OG5_128177
Echinococcus granulosus DNA polymerase alpha catalytic subunit Get druggable targets OG5_128177 All targets in OG5_128177
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128177 All targets in OG5_128177
Trichomonas vaginalis DNA polymerase II, putative Get druggable targets OG5_128177 All targets in OG5_128177
Leishmania infantum DNA polymerase I alpha catalytic subunit, putative Get druggable targets OG5_128177 All targets in OG5_128177
Entamoeba histolytica DNA polymerase alpha catalytic subunit, putative Get druggable targets OG5_128177 All targets in OG5_128177
Leishmania mexicana DNA polymerase I alpha catalytic subunit, putative Get druggable targets OG5_128177 All targets in OG5_128177
Echinococcus multilocularis DNA polymerase alpha catalytic subunit Get druggable targets OG5_128177 All targets in OG5_128177
Brugia malayi DNA polymerase alpha catalytic subunit Get druggable targets OG5_128177 All targets in OG5_128177
Cryptosporidium parvum DNA polymerase alpha catalytic subunit Get druggable targets OG5_128177 All targets in OG5_128177
Candida albicans likely DNA polymerase I alpha subunit p180 Get druggable targets OG5_128177 All targets in OG5_128177
Candida albicans likely DNA polymerase I alpha subunit p180 Get druggable targets OG5_128177 All targets in OG5_128177
Schistosoma japonicum ko:K02320 DNA polymerase alpha subunit A, putative Get druggable targets OG5_128177 All targets in OG5_128177
Plasmodium vivax DNA polymerase alpha, putative Get druggable targets OG5_128177 All targets in OG5_128177
Plasmodium knowlesi DNA polymerase alpha catalytic subunit A, putative Get druggable targets OG5_128177 All targets in OG5_128177
Toxoplasma gondii DNA polymerase (pol2) superfamily protein Get druggable targets OG5_128177 All targets in OG5_128177
Trypanosoma brucei gambiense DNA polymerase alpha catalytic subunit,DNA polymerase I, putative Get druggable targets OG5_128177 All targets in OG5_128177
Babesia bovis DNA polymerase alpha subunit, putative Get druggable targets OG5_128177 All targets in OG5_128177
Plasmodium yoelii DNA polymerase alpha-related Get druggable targets OG5_128177 All targets in OG5_128177
Leishmania braziliensis DNA polymerase I alpha catalytic subunit, putative Get druggable targets OG5_128177 All targets in OG5_128177
Plasmodium berghei DNA polymerase alpha catalytic subunit A, putative Get druggable targets OG5_128177 All targets in OG5_128177
Cryptosporidium hominis DNA polymerase alpha, DNAPol alpha Get druggable targets OG5_128177 All targets in OG5_128177
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
Plasmodium falciparum DNA polymerase alpha catalytic subunit A 0.0019 0 0.5
Trypanosoma cruzi DNA polymerase I alpha catalytic subunit, putative 0.0029 0.0569 0.5
Leishmania major DNA polymerase I alpha catalytic subunit, putative 0.0029 0.0569 0.5
Entamoeba histolytica DNA polymerase alpha catalytic subunit, putative 0.0019 0 0.5
Toxoplasma gondii DNA polymerase (pol2) superfamily protein 0.0054 0.1959 0.5
Plasmodium vivax DNA polymerase alpha, putative 0.0054 0.1959 0.5
Echinococcus multilocularis cyclin dependent kinase 6 0.0197 1 1
Giardia lamblia DNA polymerase alpha subunit A 0.0056 0.209 0.5
Onchocerca volvulus DNA polymerase alpha catalytic subunit homolog 0.0091 0.4049 0.5
Loa Loa (eye worm) hypothetical protein 0.0091 0.4049 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0197 1 1
Trichomonas vaginalis DNA polymerase II, putative 0.0029 0.0569 0.5
Trypanosoma brucei DNA polymerase alpha catalytic subunit 0.0029 0.0569 0.5
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0029 0.0569 0.5
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.0066 0.2659 0.2402
Brugia malayi DNA polymerase alpha catalytic subunit 0.0054 0.1959 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 25 uM Inhibitory activity against Herpes simplex virus type-I specific thymidine kinase ChEMBL. 2840499
Ki (binding) = 2.3 uM Compound was tested for its inhibitory activity against HeLa DNA polymerase alpha, Ki values were obtained in the absence of dGTP ChEMBL. 6694166
Ki (binding) = 22 uM Compound was tested for its inhibitory activity against HeLa DNA polymerase alpha, Ki values were obtained in the absence of dGTP ChEMBL. 6694166
Ki (binding) = 37 uM Compound was tested for its inhibitory activity against HeLa DNA polymerase alpha, Ki values were obtained in the absence of dGTP ChEMBL. 6694166

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.

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