Detailed information for compound 1419767

Basic information

Technical information
  • TDR Targets ID: 1419767
  • Name: 1-[(3-chlorophenyl)methyl]-8-(2-hydroxypropyl amino)-3,7-dimethylpurine-2,6-dione
  • MW: 377.825 | Formula: C17H20ClN5O3
  • H donors: 2 H acceptors: 4 LogP: 1.76 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CNc1nc2c(n1C)c(=O)n(c(=O)n2C)Cc1cccc(c1)Cl)O
  • InChi: 1S/C17H20ClN5O3/c1-10(24)8-19-16-20-14-13(21(16)2)15(25)23(17(26)22(14)3)9-11-5-4-6-12(18)7-11/h4-7,10,24H,8-9H2,1-3H3,(H,19,20)
  • InChiKey: DLRWPRBNAIEJDS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[(3-chlorophenyl)methyl]-8-(2-hydroxypropylamino)-3,7-dimethyl-purine-2,6-dione
  • 1-(3-chlorobenzyl)-8-(2-hydroxypropylamino)-3,7-dimethyl-xanthine
  • 1-(3-Chloro-benzyl)-8-(2-hydroxy-propylamino)-3,7-dimethyl-3,7-dihydro-purine-2,6-dione
  • MLS001207895
  • SMR000517528
  • STK088932
  • Oprea1_870472
  • BAS 02224483
  • Oprea1_841492

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
Treponema pallidum catabolite gene activator (Crp) 0.0016 0 0.5
Echinococcus granulosus segment polarity protein dishevelled 0.0036 0.0262 0.0635
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0246 0.3024 0.3024
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0025 0.0128 0.0138
Trypanosoma brucei cAMP binding protein, putative 0.0016 0 0.5
Entamoeba histolytica hypothetical protein 0.0025 0.0128 0.5
Loa Loa (eye worm) TAR-binding protein 0.033 0.4131 0.4131
Mycobacterium ulcerans transcriptional regulatory protein 0.0016 0 0.5
Echinococcus multilocularis son of sevenless 1 0.0025 0.0128 0.031
Trypanosoma brucei cyclic nucleotide-binding domain containing protein, putative 0.0016 0 0.5
Echinococcus granulosus regulator of G protein signaling 7 0.0036 0.0262 0.0635
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0025 0.0128 0.5
Mycobacterium tuberculosis Probable transcriptional regulatory protein Cmr 0.0016 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.033 0.4131 0.6101
Schistosoma mansoni hypothetical protein 0.0246 0.3024 0.4466
Schistosoma mansoni tar DNA-binding protein 0.033 0.4131 0.6101
Brugia malayi N-terminal motif family protein 0.0724 0.9292 0.9292
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0246 0.3024 0.732
Schistosoma mansoni dishevelled 0.0036 0.0262 0.0388
Loa Loa (eye worm) RasGEF domain-containing protein 0.0025 0.0128 0.0128
Brugia malayi hypothetical protein 0.0036 0.0262 0.0262
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0025 0.0128 0.0189
Echinococcus multilocularis regulator of G protein signaling 7 0.0036 0.0262 0.0635
Mycobacterium ulcerans hypothetical protein 0.0016 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0.0128 0.0128
Echinococcus granulosus GPCR family 2 0.0246 0.3024 0.732
Brugia malayi Latrophilin receptor protein 2 0.0246 0.3024 0.3024
Loa Loa (eye worm) hypothetical protein 0.0246 0.3024 0.3024
Echinococcus multilocularis rap guanine nucleotide exchange factor 6 0.0025 0.0128 0.031
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0778 1 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0262 0.0262
Loa Loa (eye worm) hypothetical protein 0.0778 1 1
Loa Loa (eye worm) hypothetical protein 0.0532 0.6771 0.6771
Onchocerca volvulus 0.0036 0.0262 0.0282
Loa Loa (eye worm) hypothetical protein 0.0724 0.9292 0.9292
Leishmania major protein kinase, putative 0.0016 0 0.5
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0025 0.0128 0.5
Mycobacterium tuberculosis Probable glutamine-transport ATP-binding protein ABC transporter GlnQ 0.0016 0 0.5
Echinococcus granulosus rap guanine nucleotide exchange factor 6 0.0025 0.0128 0.031
Schistosoma mansoni hypothetical protein 0.0532 0.6771 1
Schistosoma mansoni guanine-nucleotide-exchange-factor 0.0025 0.0128 0.0189
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.033 0.4131 0.4131
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0036 0.0262 0.0388
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0025 0.0128 0.5
Mycobacterium ulcerans regulatory protein 0.0016 0 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0016 0 0.5
Leishmania major hypothetical protein, conserved 0.0016 0 0.5
Trypanosoma cruzi hypothetical protein 0.0025 0.0128 1
Schistosoma mansoni camp-dependent rap1 guanine-nucleotide exchange factor 0.0024 0.0112 0.0165
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0246 0.3024 0.732
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0025 0.0128 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0246 0.3024 0.732
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0025 0.0128 0.5
Echinococcus multilocularis ras GTP exchange factor 0.0025 0.0128 0.031
Echinococcus granulosus regulator of G protein signaling 7 0.0036 0.0262 0.0635
Trypanosoma cruzi hypothetical protein 0.0025 0.0128 1
Trichomonas vaginalis ras GTP exchange factor, putative 0.0025 0.0128 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0262 0.0262
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0246 0.3024 0.732
Loa Loa (eye worm) DIX domain-containing protein 0.0036 0.0262 0.0262
Schistosoma mansoni regulator of G protein signaling 0.0036 0.0262 0.0388
Mycobacterium ulcerans hypothetical protein 0.0016 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.033 0.4131 0.6101
Schistosoma mansoni dep domain containing protein 0.0036 0.0262 0.0388
Onchocerca volvulus Segment polarity protein dishevelled homolog 0.0036 0.0262 0.0282
Brugia malayi Calcitonin receptor-like protein seb-1 0.0778 1 1
Mycobacterium ulcerans hypothetical protein 0.0016 0 0.5
Brugia malayi regulator of G-protein signaling egl-10 0.0036 0.0262 0.0262
Onchocerca volvulus 0.015 0.1764 0.1899
Echinococcus granulosus tar DNA binding protein 0.033 0.4131 1
Echinococcus multilocularis tar DNA binding protein 0.033 0.4131 1
Brugia malayi MH2 domain containing protein 0.0118 0.1343 0.1343
Leishmania major hypothetical protein, conserved 0.0016 0 0.5
Leishmania major cyclic nucleotide-binding protein-like protein 0.0016 0 0.5
Plasmodium falciparum cAMP-dependent protein kinase regulatory subunit 0.0016 0 0.5
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0724 0.9292 1
Mycobacterium ulcerans hypothetical protein 0.0016 0 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0016 0 0.5
Trypanosoma brucei cyclic nucleotide-binding domain containing protein, putative 0.0016 0 0.5
Brugia malayi DIX domain containing protein 0.0036 0.0262 0.0262
Toxoplasma gondii hypothetical protein 0.0036 0.0262 1
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.0036 0.0262 0.0635
Echinococcus multilocularis segment polarity protein dishevelled 0.0036 0.0262 0.0635
Schistosoma mansoni ras GTP exchange factor 0.0025 0.0128 0.0189
Brugia malayi TAR-binding protein 0.033 0.4131 0.4131
Brugia malayi latrophilin 2 splice variant baaae 0.0532 0.6771 0.6771
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0025 0.0128 0.0189
Plasmodium vivax rap guanine nucleotide exchange factor, putative 0.0016 0 0.5
Echinococcus granulosus segment polarity protein dishevelled 0.0036 0.0262 0.0635
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0025 0.0128 0.5
Giardia lamblia CAMP-dependent protein kinase regulatory chain 0.0016 0 0.5
Schistosoma mansoni hypothetical protein 0.0246 0.3024 0.4466
Brugia malayi N-terminal motif family protein 0.0025 0.0128 0.0128
Mycobacterium tuberculosis Conserved protein 0.0016 0 0.5
Schistosoma mansoni z-protein (S1r protein) 0.0036 0.0262 0.0388
Schistosoma mansoni dishevelled 0.0036 0.0262 0.0388
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0036 0.0262 0.0262
Trichomonas vaginalis ras GTP exchange factor, son of sevenless, putative 0.0025 0.0128 1
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.1343 0.1343
Leishmania major regulatory subunit of protein kinase a-like protein 0.0016 0 0.5
Brugia malayi RasGEF domain containing protein 0.0025 0.0128 0.0128
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0025 0.0128 0.5
Treponema pallidum catabolite gene activator 0.0016 0 0.5
Echinococcus multilocularis rap guanine nucleotide exchange factor 1 0.0025 0.0128 0.031
Echinococcus multilocularis Protein son of sevenless 0.0025 0.0128 0.031
Mycobacterium ulcerans transmembrane transport protein 0.0016 0 0.5
Brugia malayi hypothetical protein 0.015 0.1764 0.1764
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0036 0.0262 0.0262
Leishmania major protein kinase, putative 0.0016 0 0.5
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.0016 0 0.5
Brugia malayi RasGEF domain containing protein 0.0025 0.0128 0.0128
Mycobacterium tuberculosis Probable conserved transmembrane transport protein 0.0016 0 0.5
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0025 0.0128 0.5
Treponema pallidum cyclic nucleotide binding protein 0.0016 0 0.5
Brugia malayi hypothetical protein 0.0036 0.0262 0.0262
Loa Loa (eye worm) hypothetical protein 0.0036 0.0262 0.0262
Mycobacterium tuberculosis Conserved hypothetical protein 0.0016 0 0.5
Loa Loa (eye worm) RNA binding protein 0.033 0.4131 0.4131
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0025 0.0128 0.5
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0036 0.0262 0.0262
Brugia malayi RasGEF domain containing protein 0.0025 0.0128 0.0128
Loa Loa (eye worm) latrophilin receptor protein 2 0.0246 0.3024 0.3024
Echinococcus multilocularis GPCR, family 2 0.0246 0.3024 0.732
Echinococcus granulosus son of sevenless 1 0.0025 0.0128 0.031
Schistosoma mansoni hypothetical protein 0.0246 0.3024 0.4466
Brugia malayi RNA recognition motif domain containing protein 0.033 0.4131 0.4131
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0025 0.0128 0.5
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0025 0.0128 0.0189
Trypanosoma brucei Flagellar Member 6 0.0016 0 0.5
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0025 0.0128 0.5
Loa Loa (eye worm) RasGEF domain-containing protein 0.0025 0.0128 0.0128
Schistosoma mansoni tar DNA-binding protein 0.033 0.4131 0.6101
Loa Loa (eye worm) RasGEF domain-containing protein 0.0025 0.0128 0.0128
Echinococcus multilocularis segment polarity protein dishevelled 0.0036 0.0262 0.0635
Plasmodium falciparum cGMP-dependent protein kinase 0.0016 0 0.5
Echinococcus granulosus rap guanine nucleotide exchange factor 1 0.0025 0.0128 0.031
Trichomonas vaginalis guanine nucleotide exchange factor, putative 0.0025 0.0128 1
Treponema pallidum cyclic nucleotide binding protein 0.0016 0 0.5
Echinococcus multilocularis regulator of G protein signaling 7 0.0036 0.0262 0.0635
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0025 0.0128 0.5
Brugia malayi N-terminal motif family protein 0.0025 0.0128 0.0128
Schistosoma mansoni tar DNA-binding protein 0.033 0.4131 0.6101
Trypanosoma brucei cAMP response protein 1, putative 0.0016 0 0.5
Echinococcus granulosus ras GTP exchange factor 0.0025 0.0128 0.031
Leishmania major protein kinase A regulatory subunit, putative 0.0016 0 0.5
Leishmania major hypothetical protein, unknown function 0.0016 0 0.5
Plasmodium vivax CAMP-dependent protein kinase regulatory subunit, putative 0.0016 0 0.5
Trypanosoma cruzi guanine nucleotide releasing protein, putative 0.0025 0.0128 1
Loa Loa (eye worm) hypothetical protein 0.015 0.1764 0.1764
Trypanosoma brucei protein kinase A regulatory subunit 0.0016 0 0.5
Echinococcus granulosus Pleckstrin G protein interacting region 0.0036 0.0262 0.0635
Onchocerca volvulus 0.0025 0.0128 0.0138
Schistosoma mansoni hypothetical protein 0.0246 0.3024 0.4466
Chlamydia trachomatis cAMP-dependent protein kinase regulatory subunit 0.0016 0 0.5
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0025 0.0128 0.5
Echinococcus granulosus Protein son of sevenless 0.0025 0.0128 0.031
Trichomonas vaginalis ras GTP exchange factor, putative 0.0025 0.0128 1
Brugia malayi RNA binding protein 0.033 0.4131 0.4131
Leishmania major hypothetical protein, conserved 0.0016 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0.0128 0.0128
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.1343 0.1343

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 18.526 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) 20.5962 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 39.8107 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

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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