Detailed information for compound 883392

Basic information

Technical information
  • TDR Targets ID: 883392
  • Name: 7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-[(4-nit rophenyl)methylsulfanyl]purine-2,6-dione
  • MW: 421.858 | Formula: C17H16ClN5O4S
  • H donors: 1 H acceptors: 5 LogP: 2.95 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: C/C(=C/Cn1c(SCc2ccc(cc2)[N+](=O)[O-])nc2c1c(=O)[nH]c(=O)n2C)/Cl
  • InChi: 1S/C17H16ClN5O4S/c1-10(18)7-8-22-13-14(21(2)16(25)20-15(13)24)19-17(22)28-9-11-3-5-12(6-4-11)23(26)27/h3-7H,8-9H2,1-2H3,(H,20,24,25)/b10-7-
  • InChiKey: PFCMJZVCOXFUDO-YFHOEESVSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-[(4-nitrophenyl)methylthio]purine-2,6-dione
  • 7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-[(4-nitrobenzyl)thio]xanthine

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
Entamoeba histolytica hypothetical protein 0.0049 0.0093 1
Loa Loa (eye worm) intermediate filament protein 0.0057 0.013 0.013
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0057 0.013 0.013
Toxoplasma gondii HEAT repeat-containing protein 0.0061 0.015 0.0159
Echinococcus multilocularis importin subunit beta 1 0.0061 0.015 0.0133
Brugia malayi hypothetical protein 0.025 0.1081 0.1081
Onchocerca volvulus 0.0057 0.013 0.0116
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0049 0.0093 0.0417
Leishmania major importin beta-1 subunit, putative 0.0049 0.0093 0.008
Echinococcus multilocularis survival motor neuron protein 1 0.025 0.1081 0.1066
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0179 0.0162
Loa Loa (eye worm) thymidylate synthase 0.0571 0.2663 0.2663
Brugia malayi Inositol-1 0.0038 0.0035 0.0035
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1503 0.7253 1
Schistosoma mansoni dihydrofolate reductase 0.2061 1 1
Loa Loa (eye worm) hypothetical protein 0.025 0.1081 0.1081
Brugia malayi glutaminase DH11.1 0.0319 0.142 0.142
Echinococcus granulosus lamin 0.0057 0.013 0.0113
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0051 0.0101 0.0101
Echinococcus granulosus inositol monophosphatase 1 0.0038 0.0035 0.0018
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.2061 1 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0571 0.2663 0.2652
Loa Loa (eye worm) inositol-1 0.0038 0.0035 0.0035
Brugia malayi Calcitonin receptor-like protein seb-1 0.0108 0.038 0.038
Loa Loa (eye worm) RNA binding protein 0.0067 0.0179 0.0179
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.0179 0.0179
Trypanosoma brucei importin beta-1 subunit, putative 0.0061 0.015 0.0159
Loa Loa (eye worm) hypothetical protein 0.0034 0.0017 0.0017
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0088 0.0071
Brugia malayi thymidylate synthase 0.0571 0.2663 0.2663
Brugia malayi hypothetical protein 0.0272 0.1188 0.1188
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0088 0.0071
Brugia malayi Intermediate filament tail domain containing protein 0.0057 0.013 0.013
Echinococcus multilocularis snurportin 1 0.0651 0.3057 0.3045
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0088 0.0071
Schistosoma mansoni inositol monophosphatase 0.0038 0.0035 0.0018
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0179 0.0162
Echinococcus multilocularis lamin 0.0057 0.013 0.0113
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0108 0.038 0.038
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0088 0.0071
Mycobacterium tuberculosis Hypothetical protein 0.0272 0.1188 0.1174
Schistosoma mansoni lamin 0.0057 0.013 0.0113
Loa Loa (eye worm) latrophilin receptor protein 2 0.0034 0.0017 0.0017
Trypanosoma cruzi importin beta-1 subunit, putative 0.0049 0.0093 0.008
Schistosoma mansoni inositol monophosphatase 0.0038 0.0035 0.0018
Schistosoma mansoni glutaminase 0.0319 0.142 0.1405
Echinococcus multilocularis inositol monophosphatase 1 0.0038 0.0035 0.0018
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.2061 1 1
Onchocerca volvulus 0.0057 0.013 0.0116
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0088 0.0088
Loa Loa (eye worm) hypothetical protein 0.0074 0.0212 0.0212
Echinococcus granulosus snurportin 1 0.0651 0.3057 0.3045
Loa Loa (eye worm) TAR-binding protein 0.0067 0.0179 0.0179
Loa Loa (eye worm) glutaminase 0.0319 0.142 0.142
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0571 0.2663 0.2651
Echinococcus multilocularis thymidylate synthase 0.0571 0.2663 0.2651
Echinococcus multilocularis tar DNA binding protein 0.0067 0.0179 0.0162
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0088 0.0071
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0651 0.3057 0.3057
Brugia malayi Dihydrofolate reductase 0.2061 1 1
Brugia malayi intermediate filament protein 0.0057 0.013 0.013
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0571 0.2663 0.2652
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1503 0.7253 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1503 0.7253 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.2061 1 1
Brugia malayi RNA binding protein 0.0067 0.0179 0.0179
Schistosoma mansoni importin beta-1 0.0061 0.015 0.0133
Echinococcus multilocularis musashi 0.0057 0.013 0.0113
Echinococcus granulosus lamin dm0 0.0057 0.013 0.0113
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0108 0.038 0.038
Chlamydia trachomatis dihydrofolate reductase 0.2061 1 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0074 0.0212 0.0212
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0179 0.0162
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0049 0.0093 0.0417
Loa Loa (eye worm) hypothetical protein 0.0108 0.038 0.038
Schistosoma mansoni survival motor neuron protein 0.0051 0.0101 0.0084
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0038 0.0035 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.0179 0.0179
Trichomonas vaginalis importin beta-1, putative 0.0049 0.0093 0.0417
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1503 0.7253 1
Echinococcus granulosus microtubule associated protein 2 0.1491 0.7193 0.7188
Loa Loa (eye worm) hypothetical protein 0.0056 0.0125 0.0125
Mycobacterium ulcerans glutaminase 0.0319 0.142 0.1389
Loa Loa (eye worm) hypothetical protein 0.0057 0.013 0.013
Schistosoma mansoni microtubule-associated protein tau 0.1491 0.7193 0.7188
Echinococcus multilocularis dihydrofolate reductase 0.2061 1 1
Trichomonas vaginalis glutaminase, putative 0.0319 0.142 1
Echinococcus granulosus survival motor neuron protein 1 0.025 0.1081 0.1066
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1503 0.7253 1
Loa Loa (eye worm) glutaminase 2 0.0319 0.142 0.142
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0088 0.0071
Echinococcus granulosus thymidylate synthase 0.0571 0.2663 0.2651
Schistosoma mansoni lamin 0.0057 0.013 0.0113
Mycobacterium ulcerans thymidylate synthase 0.0571 0.2663 0.2637
Brugia malayi TAR-binding protein 0.0067 0.0179 0.0179
Schistosoma mansoni hypothetical protein 0.0074 0.0212 0.0195
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0179 0.0162
Schistosoma mansoni intermediate filament proteins 0.0057 0.013 0.0113
Echinococcus granulosus intermediate filament protein 0.0057 0.013 0.0113
Brugia malayi RNA, U transporter 1 0.0173 0.0704 0.0704
Onchocerca volvulus 0.0571 0.2663 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0034 0.0017 0.0017
Schistosoma mansoni hypothetical protein 0.0651 0.3057 0.3045
Echinococcus multilocularis lamin dm0 0.0057 0.013 0.0113
Brugia malayi Latrophilin receptor protein 2 0.0034 0.0017 0.0017
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0272 0.1188 0.1597
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0088 0.0088
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1503 0.7253 1
Echinococcus multilocularis microtubule associated protein 2 0.1491 0.7193 0.7188
Trichomonas vaginalis conserved hypothetical protein 0.0272 0.1188 0.8326
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0179 0.0162
Brugia malayi Importin beta-1 subunit 0.0061 0.015 0.015
Schistosoma mansoni hypothetical protein 0.0051 0.0101 0.0084
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0088 0.0071
Echinococcus granulosus tar DNA binding protein 0.0067 0.0179 0.0162
Loa Loa (eye worm) hypothetical protein 0.0061 0.015 0.015
Trypanosoma brucei importin beta-1 subunit, putative 0.0061 0.015 0.0159
Echinococcus granulosus importin subunit beta 1 0.0061 0.015 0.0133
Loa Loa (eye worm) dihydrofolate reductase 0.2061 1 1
Echinococcus granulosus dihydrofolate reductase 0.2061 1 1

Activities

No activities found for this compound.

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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