Detailed information for compound 772938

Basic information

Technical information
  • TDR Targets ID: 772938
  • Name: 1-[(3-fluorophenyl)methyl]-8-(3-hydroxypropyl amino)-3,7-dimethylpurine-2,6-dione
  • MW: 361.371 | Formula: C17H20FN5O3
  • H donors: 2 H acceptors: 4 LogP: 1.7 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCCNc1nc2c(n1C)c(=O)n(c(=O)n2C)Cc1cccc(c1)F
  • InChi: 1S/C17H20FN5O3/c1-21-13-14(20-16(21)19-7-4-8-24)22(2)17(26)23(15(13)25)10-11-5-3-6-12(18)9-11/h3,5-6,9,24H,4,7-8,10H2,1-2H3,(H,19,20)
  • InChiKey: NCNAECHUEOQHNH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[(3-fluorophenyl)methyl]-8-(3-hydroxypropylamino)-3,7-dimethyl-purine-2,6-dione
  • 1-(3-fluorobenzyl)-8-(3-hydroxypropylamino)-3,7-dimethyl-xanthine
  • NCGC00102189-01
  • TULIP024758
  • ZINC02864196

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 acyl-CoA synthetase, putative 0.0023 0.0058 0.5587
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0034 0.3749
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0017 0.0038 0.3588
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0058 0.5587
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0105 1
Brugia malayi Inositol-1 0.0036 0.0105 0.0105
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0058 0.5587
Echinococcus granulosus geminin 0.0166 0.0567 0.0567
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.0105 1
Echinococcus multilocularis geminin 0.0166 0.0567 0.0567
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0034 0.3749
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0105 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0038 0.0038
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0058 0.0058
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0058 0.5587
Loa Loa (eye worm) hypothetical protein 0.0023 0.0058 0.0059
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.0058 0.5587
Plasmodium falciparum acyl-CoA synthetase 0.0017 0.0038 1
Schistosoma mansoni hypothetical protein 0.0166 0.0567 0.0567
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0851 0.3009 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0038 0.0038
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0058 0.6416
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0032 0.0091 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0034 0.3749
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.0105 1
Schistosoma mansoni inositol monophosphatase 0.0036 0.0105 0.0105
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0105 1
Mycobacterium ulcerans hypothetical protein 0.0023 0.0058 0.5587
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0058 0.0058
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0032 0.0091 1
Schistosoma mansoni protein kinase 0.2813 1 1
Schistosoma mansoni hypothetical protein 0.0166 0.0567 0.0567
Loa Loa (eye worm) hypothetical protein 0.0017 0.0038 0.0038
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.0105 1
Onchocerca volvulus 0.0023 0.0058 1
Echinococcus multilocularis muscleblind protein 1 0.0147 0.0499 0.0499
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0058 0.5587
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0038 0.412
Echinococcus multilocularis muscleblind protein 0.0147 0.0499 0.0499
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0798 0.2819 0.2819
Schistosoma mansoni inositol monophosphatase 0.0036 0.0105 0.0105
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0058 0.5587
Brugia malayi Muscleblind-like protein 0.0147 0.0499 0.0499
Plasmodium vivax acyl-CoA synthetase, putative 0.0017 0.0038 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0058 0.5587
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0058 0.5587
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0058 0.0058
Loa Loa (eye worm) hypothetical protein 0.0017 0.0038 0.0038
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.0105 0.5
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0058 0.6416
Loa Loa (eye worm) hypothetical protein 0.0147 0.0499 0.05
Loa Loa (eye worm) hypothetical protein 0.0023 0.0058 0.0059
Loa Loa (eye worm) STE/STE11/ASK protein kinase 0.0851 0.3009 0.3014
Loa Loa (eye worm) inositol-1 0.0036 0.0105 0.0105
Echinococcus granulosus muscleblind protein 0.0147 0.0499 0.0499
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0105 0.0348
Loa Loa (eye worm) hypothetical protein 0.0147 0.0499 0.05
Loa Loa (eye worm) hypothetical protein 0.0847 0.2994 0.2999
Loa Loa (eye worm) hypothetical protein 0.0023 0.0058 0.0059
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0038 0.5
Schistosoma mansoni protein kinase 0.2813 1 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0058 0.5587
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0851 0.3009 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0058 0.6416
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.2813 1 1
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0105 0.0105
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0105 0.0105
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.2813 1 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0058 0.5587
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0034 0.3749
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0058 0.5587
Loa Loa (eye worm) hypothetical protein 0.0017 0.0038 0.0038
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0105 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0105 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0058 0.6416
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0058 0.5587
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0105 0.0348
Loa Loa (eye worm) hypothetical protein 0.2809 0.9985 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 100 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

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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