Detailed information for compound 1447940

Basic information

Technical information
  • TDR Targets ID: 1447940
  • Name: N-butyl-9-(4-diethylaminobutyl)-2-methyl-8-ph enylpurin-6-amine
  • MW: 408.583 | Formula: C24H36N6
  • H donors: 1 H acceptors: 3 LogP: 5.1 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCNc1nc(C)nc2c1nc(n2CCCCN(CC)CC)c1ccccc1
  • InChi: 1S/C24H36N6/c1-5-8-16-25-22-21-24(27-19(4)26-22)30(18-13-12-17-29(6-2)7-3)23(28-21)20-14-10-9-11-15-20/h9-11,14-15H,5-8,12-13,16-18H2,1-4H3,(H,25,26,27)
  • InChiKey: PDWJTSPUWUEWCZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-butyl-9-(4-diethylaminobutyl)-2-methyl-8-phenyl-purin-6-amine
  • N-butyl-9-(4-diethylaminobutyl)-2-methyl-8-phenyl-6-purinamine
  • 4-(6-butylamino-2-methyl-8-phenyl-purin-9-yl)butyl-diethyl-amine
  • NCGC00090227-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Bacillus anthracis Anthrax lethal factor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0037 0.0786 0.0786
Echinococcus granulosus geminin 0.0174 0.5607 0.5585
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0389 0.2527
Echinococcus granulosus organic anion transporting polypeptide 30B 0.0054 0.1395 0.1353
Brugia malayi sodium-independent organic anion transporter family protein 0.0054 0.1395 0.1395
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0389 1
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0037 0.0786 0.0786
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0778 0.0733
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0016 0.0048 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.0786 0.0786
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0389 1
Echinococcus multilocularis geminin 0.0174 0.5607 0.5585
Echinococcus multilocularis zinc finger transcription factor gli2 0.0299 1 1
Onchocerca volvulus 0.0054 0.1395 0.0823
Schistosoma mansoni hypothetical protein 0.0174 0.5607 0.8274
Loa Loa (eye worm) transcription factor SMAD2 0.0123 0.3795 0.3795
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0048 0.0346
Loa Loa (eye worm) agrin synaptic family protein 0.0037 0.0786 0.0786
Entamoeba histolytica hypothetical protein 0.0037 0.0778 0.5
Brugia malayi hypothetical protein 0.0017 0.0065 0.0065
Loa Loa (eye worm) MH2 domain-containing protein 0.0123 0.3795 0.3795
Toxoplasma gondii protease inhibitor PI2 0.0037 0.0786 0.5481
Schistosoma mansoni jun-related protein 0.0207 0.6766 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0287 0.9573 0.9573
Onchocerca volvulus Putative organic anion transporter 0.0054 0.1395 0.0823
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0048 0.1244
Leishmania major hypothetical protein, conserved 0.0026 0.0389 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0048 0.0048
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0016 0.0048 0.0346
Onchocerca volvulus 0.0247 0.8183 1
Entamoeba histolytica hypothetical protein 0.0037 0.0778 0.5
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0016 0.0048 0.1244
Toxoplasma gondii transporter, major facilitator family protein 0.0054 0.1395 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0389 0.0389
Schistosoma mansoni organic anion transporter 0.0054 0.1395 0.2005
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0037 0.0786 0.5481
Onchocerca volvulus 0.0054 0.1395 0.0823
Schistosoma mansoni organic anion transporter 0.0054 0.1395 0.2005
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0037 0.0786 0.5481
Echinococcus granulosus follistatin 0.0037 0.0786 0.0742
Loa Loa (eye worm) hypothetical protein 0.0054 0.1395 0.1395
Brugia malayi hypothetical protein 0.0054 0.1395 0.1395
Loa Loa (eye worm) hypothetical protein 0.0054 0.1395 0.1395
Onchocerca volvulus Putative organic anion transporter 0.0054 0.1395 0.0823
Entamoeba histolytica hypothetical protein 0.0037 0.0778 0.5
Schistosoma mansoni hypothetical protein 0.0037 0.0778 0.1087
Loa Loa (eye worm) hypothetical protein 0.0054 0.1395 0.1395
Echinococcus granulosus Solute carrier organic anion transporter family 0.0054 0.1395 0.1353
Onchocerca volvulus 0.0054 0.1395 0.0823
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0037 0.0786 0.0786
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0037 0.0786 0.5481
Echinococcus granulosus agrin 0.0037 0.0786 0.0742
Brugia malayi prostaglandin transporter 0.0054 0.1395 0.1395
Loa Loa (eye worm) hypothetical protein 0.0037 0.0786 0.0786
Schistosoma mansoni hypothetical protein 0.0174 0.5607 0.8274
Loa Loa (eye worm) zinc finger protein 0.0299 1 1
Echinococcus granulosus jun protein 0.0255 0.8446 0.8438
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0389 0.2786
Onchocerca volvulus 0.02 0.652 0.7752
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0389 0.2786
Brugia malayi hypothetical protein 0.02 0.652 0.652
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0255 0.8446 0.8438
Echinococcus multilocularis expressed protein 0.0037 0.0786 0.0742
Brugia malayi isocitrate dehydrogenase 0.0016 0.0048 0.0048
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0048 0.0048
Echinococcus multilocularis Solute carrier organic anion transporter family 0.0054 0.1395 0.1353
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0778 0.0733
Loa Loa (eye worm) sodium-independent organic anion transporter 0.0054 0.1395 0.1395
Brugia malayi hypothetical protein 0.0026 0.0389 0.0389
Loa Loa (eye worm) hypothetical protein 0.0054 0.1395 0.1395
Brugia malayi hypothetical protein 0.0054 0.1395 0.1395
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0389 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.1395 0.1395
Echinococcus multilocularis follistatin 0.0037 0.0786 0.0742
Loa Loa (eye worm) pax transcription factor protein 2 0.0247 0.8183 0.8183
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0389 1
Onchocerca volvulus Putative organic anion transporter 0.0054 0.1395 0.0823
Loa Loa (eye worm) hypothetical protein 0.0248 0.82 0.82
Entamoeba histolytica hypothetical protein 0.0037 0.0778 0.5
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0037 0.0786 0.5481
Echinococcus multilocularis agrin 0.0037 0.0786 0.0742
Echinococcus multilocularis organic anion transporting polypeptide 30B 0.0054 0.1395 0.1353
Echinococcus granulosus zinc finger transcription factor gli2 0.0299 1 1
Onchocerca volvulus 0.0054 0.1395 0.0823
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0778 0.1087
Onchocerca volvulus 0.0054 0.1395 0.0823
Brugia malayi sodium-independent organic anion transporter family protein 0.0054 0.1395 0.1395
Schistosoma mansoni agrin 0.0037 0.0786 0.1099
Brugia malayi SPARC precursor 0.0037 0.0786 0.0786
Schistosoma mansoni hypothetical protein 0.0207 0.6766 1
Brugia malayi follicle stimulating hormone receptor 0.0287 0.9573 0.9573
Brugia malayi bZIP transcription factor family protein 0.0255 0.8446 0.8446
Loa Loa (eye worm) kazal-type serine protease inhibitor domain-containing protein 0.0037 0.0786 0.0786
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0048 0.1244
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0037 0.0786 0.0786
Loa Loa (eye worm) hypothetical protein 0.0054 0.1395 0.1395
Trypanosoma cruzi MFS transporter, putative 0.0054 0.1395 1
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0255 0.8446 0.8438
Brugia malayi hypothetical protein 0.0037 0.0778 0.0778
Loa Loa (eye worm) hypothetical protein 0.0037 0.0786 0.0786
Brugia malayi sodium-independent organic anion transporter family protein 0.0054 0.1395 0.1395
Echinococcus multilocularis jun protein 0.0255 0.8446 0.8438
Brugia malayi Pax transcription factor protein 2 0.0247 0.8183 0.8183
Brugia malayi secreted modular calcium-binding protein 1 0.0037 0.0786 0.0786
Brugia malayi MH2 domain containing protein 0.0123 0.3795 0.3795
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0015 0 0.5
Schistosoma mansoni follistatin 0.0037 0.0786 0.1099
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0037 0.0786 0.0786
Loa Loa (eye worm) hypothetical protein 0.0054 0.1395 0.1395

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) ChEMBL. No reference
Potency (ADMET) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 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

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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