Detailed information for compound 417999

Basic information

Technical information
  • TDR Targets ID: 417999
  • Name: 2-fluoro-9-(2-hydroxyethoxymethyl)-3H-purine- 6-thione
  • MW: 244.246 | Formula: C8H9FN4O2S
  • H donors: 1 H acceptors: 4 LogP: 0.17 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCOCn1cnc2c1nc(F)nc2S
  • InChi: 1S/C8H9FN4O2S/c9-8-11-6-5(7(16)12-8)10-3-13(6)4-15-2-1-14/h3,14H,1-2,4H2,(H,11,12,16)
  • InChiKey: UPUUVYPBGSVLJC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6H-Purine-6-thione, 2-fluoro-1,9-dihydro-9-[(2-hydroxyethoxy)methyl]-
  • AIDS-218053
  • AIDS218053

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
Schistosoma mansoni gabp alpha 0.0072 0.1276 0.1691
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0023 0.0189 0.1115
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.1015 0.098
Loa Loa (eye worm) TAR-binding protein 0.0128 0.2559 0.253
Schistosoma mansoni tar DNA-binding protein 0.0128 0.2559 0.3392
Brugia malayi hypothetical protein 0.0037 0.0492 0.041
Echinococcus multilocularis geminin 0.0349 0.7544 0.7534
Echinococcus multilocularis L aminoadipate semialdehyde 0.0083 0.1542 0.1509
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.1015 0.1345
Brugia malayi Bromodomain containing protein 0.0038 0.0512 0.0431
Echinococcus multilocularis snurportin 1 0.0304 0.6532 0.6518
Schistosoma mansoni zinc finger protein 0.0019 0.0095 0.0126
Echinococcus granulosus tar DNA binding protein 0.0128 0.2559 0.253
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0023 0.0189 0.1115
Plasmodium vivax importin-beta 2, putative 0.0028 0.0303 1
Echinococcus granulosus intermediate filament protein 0.0027 0.027 0.0232
Schistosoma mansoni bromodomain containing protein 0.0062 0.1069 0.1417
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0303 1
Loa Loa (eye worm) bromodomain containing protein 0.0017 0.0053 0.0014
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.1015 1
Loa Loa (eye worm) hypothetical protein 0.0458 1 1
Schistosoma mansoni tar DNA-binding protein 0.0128 0.2559 0.3392
Schistosoma mansoni hypothetical protein 0.0349 0.7544 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.1015 0.098
Echinococcus granulosus importin subunit beta 1 0.0028 0.0303 0.0265
Entamoeba histolytica hypothetical protein 0.0037 0.0492 1
Echinococcus multilocularis survival motor neuron protein 1 0.0233 0.4927 0.4907
Schistosoma mansoni intermediate filament proteins 0.0027 0.027 0.0358
Brugia malayi hypothetical protein 0.0233 0.4927 0.4883
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0085 0.2807
Brugia malayi Ets-domain containing protein 0.0072 0.1276 0.1201
Schistosoma mansoni hypothetical protein 0.0048 0.0734 0.0972
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0039 0.0052
Schistosoma mansoni ap endonuclease 0.0019 0.0085 0.0113
Onchocerca volvulus 0.0048 0.0734 0.3646
Plasmodium falciparum importin beta, putative 0.0028 0.0303 1
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0023 0.0189 0.1115
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0085 0.4693
Echinococcus multilocularis zinc finger protein 0.0019 0.0095 0.0056
Schistosoma mansoni hypothetical protein 0.0037 0.0492 0.0652
Echinococcus granulosus lamin 0.0027 0.027 0.0232
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0181 1
Echinococcus multilocularis lamin dm0 0.0027 0.027 0.0232
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.1015 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.1015 1
Brugia malayi Importin beta-1 subunit 0.0028 0.0303 0.022
Schistosoma mansoni lamin 0.0027 0.027 0.0358
Loa Loa (eye worm) hypothetical protein 0.0027 0.027 0.0232
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0083 0.1542 0.2044
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0085 0.0838
Brugia malayi RNA, U transporter 1 0.0081 0.149 0.1417
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0023 0.0189 0.4756
Entamoeba histolytica hypothetical protein 0.0037 0.0492 1
Schistosoma mansoni hypothetical protein 0.0304 0.6532 0.8658
Echinococcus granulosus GA binding protein alpha chain 0.0072 0.1276 0.1242
Echinococcus granulosus muscleblind protein 0.0458 1 1
Schistosoma mansoni importin beta-1 0.0028 0.0303 0.0402
Echinococcus multilocularis musashi 0.0027 0.027 0.0232
Echinococcus multilocularis GA binding protein alpha chain 0.0072 0.1276 0.1242
Schistosoma mansoni survival motor neuron protein 0.0048 0.0734 0.0972
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.027 0.0232
Loa Loa (eye worm) hypothetical protein 0.0028 0.0303 0.0265
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0492 0.0454
Loa Loa (eye worm) hypothetical protein 0.0042 0.0609 0.0572
Brugia malayi Ets-domain containing protein 0.0072 0.1276 0.1201
Echinococcus granulosus zinc finger protein 0.0019 0.0095 0.0056
Loa Loa (eye worm) hypothetical protein 0.0061 0.1042 0.1006
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.027 0.0186
Schistosoma mansoni hypothetical protein 0.0349 0.7544 1
Entamoeba histolytica hypothetical protein 0.0023 0.0189 0.255
Brugia malayi TAR-binding protein 0.0128 0.2559 0.2495
Schistosoma mansoni tar DNA-binding protein 0.0128 0.2559 0.3392
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0161 0.0123
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0161 0.0123
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0085 0.0046
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0181 1
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0023 0.0189 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.1015 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0059 0.0989 0.0954
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.046 0.0422
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.0303 0.2344
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.046 0.0422
Loa Loa (eye worm) hypothetical protein 0.0458 1 1
Echinococcus granulosus L aminoadipate semialdehyde 0.0083 0.1542 0.1509
Brugia malayi Fli-1 protein 0.0217 0.4568 0.4521
Entamoeba histolytica hypothetical protein 0.0023 0.0181 0.2366
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0072 0.1276 0.1242
Brugia malayi RNA recognition motif domain containing protein 0.0128 0.2559 0.2495
Echinococcus granulosus snurportin 1 0.0304 0.6532 0.6518
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0023 0.0189 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0567 0.053
Loa Loa (eye worm) hypothetical protein 0.0038 0.0514 0.0477
Echinococcus multilocularis muscleblind protein 1 0.0458 1 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0161 0.0214
Echinococcus multilocularis lamin 0.0027 0.027 0.0232
Schistosoma mansoni lamin 0.0027 0.027 0.0358
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.1015 0.1345
Echinococcus granulosus survival motor neuron protein 1 0.0233 0.4927 0.4907
Brugia malayi Bromodomain containing protein 0.0074 0.133 0.1256
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0492 0.0652
Echinococcus granulosus geminin 0.0349 0.7544 0.7534
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0303 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0085 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.1015 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.1015 1
Loa Loa (eye worm) hypothetical protein 0.0233 0.4927 0.4907
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0039 0.0052
Echinococcus granulosus lamin dm0 0.0027 0.027 0.0232
Entamoeba histolytica hypothetical protein 0.0037 0.0492 1
Schistosoma mansoni tar DNA-binding protein 0.0128 0.2559 0.3392
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0304 0.6532 0.6518
Loa Loa (eye worm) RNA binding protein 0.0128 0.2559 0.253
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0128 0.2559 0.253
Brugia malayi RNA binding protein 0.0128 0.2559 0.2495
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0039 0.0052
Loa Loa (eye worm) hypothetical protein 0.0027 0.0259 0.022
Brugia malayi intermediate filament protein 0.0027 0.027 0.0186
Leishmania major phosphopantetheinyl transferase-like protein 0.0023 0.0189 0.1859
Loa Loa (eye worm) fli-1 protein 0.0217 0.4568 0.4546
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0023 0.0189 0.1115
Mycobacterium leprae conserved hypothetical protein 0.0023 0.0189 0.5
Schistosoma mansoni hypothetical protein 0.002 0.0119 0.0158
Echinococcus multilocularis tar DNA binding protein 0.0128 0.2559 0.253
Loa Loa (eye worm) hypothetical protein 0.0083 0.1542 0.1509
Schistosoma mansoni ets-related 0.0217 0.4568 0.6055
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0083 0.1542 0.1469
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0181 1
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0181 1
Echinococcus multilocularis muscleblind protein 0.0458 1 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0085 0.0046
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0023 0.0189 0.4756
Loa Loa (eye worm) hypothetical protein 0.007 0.1235 0.12
Brugia malayi PHD-finger family protein 0.0025 0.0214 0.013
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0023 0.0189 1
Loa Loa (eye worm) PHD-finger family protein 0.002 0.0119 0.008
Onchocerca volvulus 0.0083 0.1542 1
Leishmania major importin beta-1 subunit, putative 0.0023 0.0181 0.1786
Loa Loa (eye worm) intermediate filament protein 0.0027 0.027 0.0232
Schistosoma mansoni tar DNA-binding protein 0.0128 0.2559 0.3392
Entamoeba histolytica hypothetical protein 0.0037 0.0492 1
Echinococcus multilocularis importin subunit beta 1 0.0028 0.0303 0.0265
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0734 0.0654
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0059 0.0989 0.0954
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0492 0.0454
Schistosoma mansoni ap endonuclease 0.0019 0.0085 0.0113
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0085 0.4693
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0085 0.0046
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0023 0.0189 0.1115
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0039 0.0052
Trypanosoma brucei hypothetical protein, conserved 0.0023 0.0189 0.6228

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 170 uM Cytotoxicity against mouse L1210/0 cells after 48 hrs ChEMBL. 17341060

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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