Detailed information for compound 1408955

Basic information

Technical information
  • TDR Targets ID: 1408955
  • Name: 7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-prop-2- enylsulfanylpurine-2,6-dione
  • MW: 326.802 | Formula: C13H15ClN4O2S
  • H donors: 1 H acceptors: 3 LogP: 2.27 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCSc1nc2c(n1C/C=C(\Cl)/C)c(=O)[nH]c(=O)n2C
  • InChi: 1S/C13H15ClN4O2S/c1-4-7-21-13-15-10-9(18(13)6-5-8(2)14)11(19)16-12(20)17(10)3/h4-5H,1,6-7H2,2-3H3,(H,16,19,20)/b8-5-
  • InChiKey: FXGGULQSRNAWLZ-YVMONPNESA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 8-allylsulfanyl-7-[(Z)-3-chlorobut-2-enyl]-3-methyl-purine-2,6-dione
  • 8-(allylthio)-7-[(Z)-3-chlorobut-2-enyl]-3-methylpurine-2,6-dione
  • 8-(allylthio)-7-[(Z)-3-chlorobut-2-enyl]-3-methyl-xanthine
  • 7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-prop-2-enylsulfanyl-purine-2,6-dione
  • SMR000009021
  • ZINC02229639
  • 8-Allylsulfanyl-7-(3-chloro-but-2-enyl)-3-methyl-3,7-dihydro-purine-2,6-dione
  • BAS 00491878
  • 8-Allylsulfanyl-7-((Z)-3-chloro-but-2-enyl)-3-methyl-3,7-dihydro-purine-2,6-dione
  • MLS000070374
  • ST5232375

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens mitogen-activated protein kinase 1 Starlite/ChEMBL No references
Mus musculus transient receptor potential cation channel, subfamily C, member 4 Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis transient receptor potential ion channel A Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum ko:K05328 transient receptor potential cation channel, subfamily C,, putative Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus multilocularis transient receptor potential gamma protein Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus multilocularis mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440,map kinase Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi MAP kinase sur-1 Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Short transient receptor potential channel 5, putative Get druggable targets OG5_128782 All targets in OG5_128782
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus transient receptor potential ion channel A Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma cruzi mitogen activated protein kinase 2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Cryptosporidium hominis MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
Giardia lamblia Kinase, CMGC MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Transient receptor potential-gamma protein, putative Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma cruzi mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum ko:K05328 transient receptor potential cation channel, subfamily C,, putative Get druggable targets OG5_128782 All targets in OG5_128782
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium parvum MAPK, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus transient receptor potential gamma protein Get druggable targets OG5_128782 All targets in OG5_128782
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Short transient receptor potential channel 5, putative Get druggable targets OG5_128782 All targets in OG5_128782
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans MAP kinase implicated in PKC1-controlled signalling pathway Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma brucei gambiense protein kinase, putative,tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma mansoni transient receptor potential channel Get druggable targets OG5_128782 All targets in OG5_128782
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
Leishmania braziliensis mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani mitogen-activated protein kinase 4 Get druggable targets OG5_126781 All targets in OG5_126781
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni transient receptor potential channel 4 Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum ko:K04371 extracellular signal-regulated kinase 1/2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma brucei gambiense mitogen-activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis TRP (transient receptor potential) channel Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana mitogen-activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma congolense tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Transient-receptor-potential like protein Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus TRP transient receptor potential channel Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Echinococcus multilocularis short transient receptor potential channel 6 transient receptor potential cation channel, subfamily C, member 4 890 aa 799 aa 31.2 %
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 1 360 aa 361 aa 33.2 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Transient-receptor-potential like protein 0.0044 0.0504 0.1197
Trypanosoma brucei protein kinase, putative 0.0062 0.2818 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0062 0.2818 0.268
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.4339 0.423
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0062 0.2818 0.5
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0062 0.2818 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.2818 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.4339 0.5
Echinococcus granulosus mitogen activated protein kinase 3 0.0062 0.2818 0.2437
Echinococcus multilocularis transient receptor potential ion channel A 0.0113 0.9496 0.9469
Echinococcus multilocularis short transient receptor potential channel 6 0.0078 0.4881 0.4609
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2646 0.9346
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0062 0.2818 0.2818
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.2818 0.5
Echinococcus multilocularis transient receptor potential gamma protein 0.0117 1 1
Schistosoma mansoni transient receptor potential channel 0.0078 0.4881 0.4782
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.4339 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.2818 0.5
Schistosoma mansoni transient receptor potential channel 4 0.0117 1 1
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.4339 1
Echinococcus granulosus mitogen activated protein kinase 0.0062 0.2818 0.2437
Loa Loa (eye worm) hypothetical protein 0.0074 0.4377 0.4377
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.2818 0.5
Giardia lamblia Kinase, CMGC MAPK 0.0062 0.2818 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0189 0.0189
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.4339 0.423
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.2818 0.5
Echinococcus granulosus transient receptor potential ion channel A 0.0113 0.9496 0.9469
Echinococcus granulosus short transient receptor potential channel 6 0.0078 0.4881 0.4609
Loa Loa (eye worm) hypothetical protein 0.0117 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2646 0.9346
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.4339 0.4039
Schistosoma mansoni transient receptor potential channel 0.0117 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.2818 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.2646 0.2646
Echinococcus granulosus short transient receptor potential channel 6 0.0078 0.4881 0.4609
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0062 0.2818 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.4339 0.5
Schistosoma mansoni transient receptor potential channel 0.0078 0.4881 0.4782
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2646 0.2646
Brugia malayi MAP kinase sur-1 0.0062 0.2818 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.4339 1
Echinococcus multilocularis mitogen activated protein kinase 0.0062 0.2818 0.2437
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.4339 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.4339 0.4039
Echinococcus multilocularis mitogen activated protein kinase 3 0.0062 0.2818 0.2437
Loa Loa (eye worm) hypothetical protein 0.0044 0.0504 0.0504
Echinococcus multilocularis short transient receptor potential channel 6 0.0078 0.4881 0.4609

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 2.3707 uM PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256] ChEMBL. No reference
Potency (functional) 4.1475 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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