Detailed information for compound 1329849

Basic information

Technical information
  • TDR Targets ID: 1329849
  • Name: 8-(3-hydroxypropylsulfanyl)-3-methyl-7-(3-phe nylpropyl)purine-2,6-dione
  • MW: 374.457 | Formula: C18H22N4O3S
  • H donors: 2 H acceptors: 4 LogP: 2.15 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCCSc1nc2c(n1CCCc1ccccc1)c(=O)[nH]c(=O)n2C
  • InChi: 1S/C18H22N4O3S/c1-21-15-14(16(24)20-17(21)25)22(18(19-15)26-12-6-11-23)10-5-9-13-7-3-2-4-8-13/h2-4,7-8,23H,5-6,9-12H2,1H3,(H,20,24,25)
  • InChiKey: UAYMOGKOJOAKAI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 8-(3-hydroxypropylthio)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
  • 8-(3-hydroxypropylthio)-3-methyl-7-(3-phenylpropyl)xanthine
  • ST5276421
  • BAS 04914707
  • ZINC02199337
  • EU-0012159

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein 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
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0258 0.7823 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0035 0.053 0.1957
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.002 0.004 0.0148
Plasmodium falciparum glutathione reductase 0.0102 0.2707 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0035 0.053 0.1836
Loa Loa (eye worm) thioredoxin reductase 0.0102 0.2707 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0801 0.1248
Onchocerca volvulus 0.0043 0.0801 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0232 0.6975 0.821
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0035 0.053 0.053
Plasmodium vivax thioredoxin reductase, putative 0.0102 0.2707 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0801 0.2961
Toxoplasma gondii thioredoxin reductase 0.0102 0.2707 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0035 0.053 0.1836
Loa Loa (eye worm) hypothetical protein 0.0043 0.0801 0.2961
Plasmodium falciparum thioredoxin reductase 0.0102 0.2707 1
Trichomonas vaginalis glutathione reductase, putative 0.0035 0.053 0.6431
Mycobacterium ulcerans beta-lactamase 0.0043 0.0801 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0258 0.7823 0.9214
Loa Loa (eye worm) hypothetical protein 0.002 0.004 0.0148
Brugia malayi Thioredoxin reductase 0.0102 0.2707 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0801 0.2961
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0035 0.053 0.1836
Loa Loa (eye worm) hypothetical protein 0.0043 0.0801 0.2961
Loa Loa (eye worm) glutathione reductase 0.0102 0.2707 1
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0801 0.0901
Leishmania major hypothetical protein, conserved 0.0043 0.0801 0.2855
Trichomonas vaginalis mercuric reductase, putative 0.0035 0.053 0.6431
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0801 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0801 0.2961
Mycobacterium tuberculosis Conserved protein 0.0043 0.0801 0.0901
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0035 0.053 0.1836
Toxoplasma gondii ABC1 family protein 0.0043 0.0801 0.1248
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0801 0.0901
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0035 0.053 0.6431
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0035 0.053 0.1836
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0801 0.2961
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0232 0.6975 0.8792
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0035 0.053 0.1836
Mycobacterium tuberculosis Probable reductase 0.0232 0.6975 0.821
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0035 0.053 0.1836
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0035 0.053 0.1836
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.002 0.004 0.0148
Trypanosoma brucei trypanothione reductase 0.0102 0.2707 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.002 0.004 0.004
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0102 0.2707 0.3157
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0801 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0801 0.2961
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0801 0.0901
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.002 0.004 0.004
Mycobacterium tuberculosis Conserved protein 0.0043 0.0801 0.0901
Onchocerca volvulus 0.0043 0.0801 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0035 0.053 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.135 0.4987
Loa Loa (eye worm) beta-lactamase 0.0043 0.0801 0.2961
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0801 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0725 0.2679
Brugia malayi beta-lactamase 0.0043 0.0801 0.2961
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0258 0.7823 0.9214
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0035 0.053 0.1957
Brugia malayi glutathione reductase 0.0102 0.2707 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0035 0.053 0.1957
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0035 0.053 0.1836
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0035 0.053 0.6431
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0801 0.2961
Echinococcus granulosus dna polymerase kappa 0.002 0.004 0.0148
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0801 1
Loa Loa (eye worm) hypothetical protein 0.006 0.135 0.4987
Mycobacterium tuberculosis Conserved protein 0.0043 0.0801 0.0901
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0801 0.0901
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0725 0.2679
Echinococcus multilocularis dna polymerase kappa 0.002 0.004 0.0148
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0035 0.053 0.1836
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.004 0.0148
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0232 0.6975 0.821
Mycobacterium ulcerans hypothetical protein 0.0043 0.0801 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0801 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0102 0.2707 1
Schistosoma mansoni hypothetical protein 0.0041 0.0725 0.0725
Giardia lamblia NADH oxidase lateral transfer candidate 0.0035 0.053 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0035 0.053 0.1836
Onchocerca volvulus 0.0043 0.0801 0.5
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.002 0.004 0.0148
Echinococcus granulosus thioredoxin glutathione reductase 0.0102 0.2707 1
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0026 0.0223 0.0825
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0035 0.053 0.1836
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0035 0.053 0.5
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0035 0.053 0.058
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0801 0.0901
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0232 0.6975 0.821
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0035 0.053 0.1836
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0035 0.053 0.1836
Schistosoma mansoni DNA polymerase eta 0.002 0.004 0.004
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0801 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0258 0.7823 0.9214
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0035 0.053 0.1836
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.8487 1
Leishmania major trypanothione reductase 0.0102 0.2707 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0801 0.2961
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.135 0.4987
Entamoeba histolytica deoxycytidyl transferase, putative 0.002 0.004 0.5
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0035 0.053 0.6431
Trypanosoma cruzi trypanothione reductase, putative 0.0035 0.053 0.1836
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0801 0.0801
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.135 0.4987
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0801 0.2855
Brugia malayi beta-lactamase family protein 0.0043 0.0801 0.2961
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0801 0.0801
Brugia malayi beta-lactamase family protein 0.0043 0.0801 0.2961
Loa Loa (eye worm) hypothetical protein 0.0043 0.0801 0.2961
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0801 0.2855
Trichomonas vaginalis esterase, putative 0.0043 0.0801 1
Trypanosoma cruzi trypanothione reductase, putative 0.0102 0.2707 1
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0801 0.0901
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0232 0.6975 0.821
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0035 0.053 0.1836
Mycobacterium ulcerans lipase LipD 0.0043 0.0801 1
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0801 0.2855
Echinococcus granulosus dna polymerase eta 0.002 0.004 0.0148
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0801 0.0901
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0026 0.0223 0.0825
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0801 1
Echinococcus multilocularis dna polymerase eta 0.002 0.004 0.0148
Plasmodium vivax glutathione reductase, putative 0.0102 0.2707 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0232 0.6975 0.821
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.004 0.0148
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0035 0.053 0.5
Treponema pallidum NADH oxidase 0.0035 0.053 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 7.3753 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) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 63.0957 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 63.0957 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) 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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