Detailed information for compound 1411305

Basic information

Technical information
  • TDR Targets ID: 1411305
  • Name: N-butyl-9-(3-dimethylamino-2,2-dimethylpropyl )-2-methyl-8-phenylpurin-6-amine
  • MW: 394.556 | Formula: C23H34N6
  • H donors: 1 H acceptors: 3 LogP: 4.84 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCNc1nc(C)nc2c1nc(n2CC(CN(C)C)(C)C)c1ccccc1
  • InChi: 1S/C23H34N6/c1-7-8-14-24-20-19-22(26-17(2)25-20)29(16-23(3,4)15-28(5)6)21(27-19)18-12-10-9-11-13-18/h9-13H,7-8,14-16H2,1-6H3,(H,24,25,26)
  • InChiKey: ILHVHPISYZEMSQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-butyl-9-(3-dimethylamino-2,2-dimethyl-propyl)-2-methyl-8-phenyl-purin-6-amine
  • N-butyl-9-(3-dimethylamino-2,2-dimethylpropyl)-2-methyl-8-phenyl-6-purinamine
  • [3-(6-butylamino-2-methyl-8-phenyl-purin-9-yl)-2,2-dimethyl-propyl]-dimethyl-amine
  • NCGC00090217-02
  • NCGC00090217-01

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 arachidonate 15-lipoxygenase, type B Starlite/ChEMBL No references
Homo sapiens hydroxysteroid (17-beta) dehydrogenase 10 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Loa Loa (eye worm) CYP4Cod1 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
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 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
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Cryptosporidium hominis scully CG7113-PA Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum ko:K00022 3-hydroxyacyl-CoA dehydrogenase [EC1.1.1.35], putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing Get druggable targets OG5_127482 All targets in OG5_127482
Candida albicans cytochrome P450 556 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
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma japonicum ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative Get druggable targets OG5_127482 All targets in OG5_127482
Trypanosoma brucei 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
Leishmania major 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
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Cryptosporidium parvum scully CG7113-PA, putative Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
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
Leishmania braziliensis 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 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 %
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase hydroxysteroid (17-beta) dehydrogenase 10 252 aa 251 aa 24.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni lipoxygenase 0.01 0.0815 0.0815
Mycobacterium ulcerans pyruvate phosphate dikinase 0.0185 0.3099 0.3099
Mycobacterium ulcerans hypothetical protein 0.0185 0.3099 0.3099
Echinococcus granulosus pyruvate kinase 0.0441 1 1
Schistosoma mansoni pyruvate kinase 0.0226 0.4226 0.4226
Echinococcus granulosus pyruvate kinase 0.0226 0.4226 0.4226
Onchocerca volvulus Pyruvate kinase homolog 0.0441 1 0.5
Plasmodium falciparum pyruvate kinase 0.0441 1 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0142 0.1967 0.1967
Echinococcus multilocularis pyruvate kinase 0.0226 0.4226 0.4226
Echinococcus granulosus pyruvate kinase 0.0226 0.4226 0.4226
Mycobacterium leprae Probable pyruvate kinase PykA 0.0441 1 1
Giardia lamblia Pyruvate kinase 0.0226 0.4226 0.1633
Loa Loa (eye worm) pyruvate kinase-PB 0.0308 0.641 0.6166
Mycobacterium tuberculosis Probable pyruvate, phosphate dikinase PpdK 0.0185 0.3099 0.3099
Trypanosoma brucei pyruvate kinase 1, putative 0.0441 1 1
Echinococcus multilocularis pyruvate kinase 0.0226 0.4226 0.4226
Leishmania major pyruvate phosphate dikinase, putative 0.0185 0.3099 0.3099
Loa Loa (eye worm) hypothetical protein 0.0308 0.641 0.6166
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0441 1 1
Trichomonas vaginalis pyruvate kinase, putative 0.0441 1 1
Echinococcus multilocularis pyruvate kinase 0.0441 1 1
Brugia malayi pyruvate kinase, muscle isozyme 0.0093 0.0636 0.0636
Trichomonas vaginalis pyruvate kinase, putative 0.0441 1 1
Wolbachia endosymbiont of Brugia malayi pyruvate phosphate dikinase 0.0185 0.3099 0.5
Leishmania major pyruvate kinase 0.0441 1 1
Trypanosoma cruzi pyruvate kinase 2, putative 0.0441 1 1
Brugia malayi pyruvate kinase 0.0093 0.0636 0.0636
Mycobacterium ulcerans pyruvate kinase 0.0441 1 1
Echinococcus multilocularis pyruvate kinase 0.0348 0.7501 0.7501
Trypanosoma cruzi pyruvate kinase 2, putative 0.0441 1 1
Toxoplasma gondii pyruvate kinase PyK1 0.0441 1 1
Loa Loa (eye worm) hypothetical protein 0.0441 1 1
Schistosoma mansoni pyruvate kinase 0.0441 1 1
Echinococcus multilocularis pyruvate kinase 0.0226 0.4226 0.4226
Mycobacterium tuberculosis Conserved hypothetical protein 0.0185 0.3099 0.3099
Loa Loa (eye worm) pyruvate kinase 0.0441 1 1
Loa Loa (eye worm) pyruvate kinase 0.0441 1 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0142 0.1967 0.1967
Echinococcus granulosus pyruvate kinase 0.0441 1 1
Onchocerca volvulus Pyruvate kinase homolog 0.0441 1 0.5
Echinococcus granulosus pyruvate kinase 0.0226 0.4226 0.4226
Leishmania major pyruvate kinase 0.0441 1 1
Brugia malayi Pyruvate kinase, M2 isozyme 0.0441 1 1
Loa Loa (eye worm) pyruvate kinase 0.0441 1 1
Plasmodium vivax pyruvate kinase, putative 0.0441 1 1
Onchocerca volvulus Pyruvate kinase homolog 0.0441 1 0.5
Schistosoma mansoni lipoxygenase 0.0142 0.1967 0.1967
Treponema pallidum pyruvate phosphate dikinase 0.0185 0.3099 0.5
Brugia malayi Pyruvate kinase, alpha/beta domain containing protein 0.0133 0.1727 0.1727
Schistosoma mansoni pyruvate kinase 0.0441 1 1
Echinococcus multilocularis pyruvate kinase 0.0441 1 1
Giardia lamblia Pyruvate kinase 0.0441 1 1
Entamoeba histolytica pyruvate kinase, putative 0.0308 0.641 1
Trypanosoma brucei pyruvate kinase 1 0.0441 1 1
Chlamydia trachomatis pyruvate kinase 0.0441 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (ADMET) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 10 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) 12.5893 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO-2 (15-human lipoxygenase 2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2312, AID2537, AID2702] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 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) = 28.1838 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 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

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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