Detailed information for compound 287026

Basic information

Technical information
  • TDR Targets ID: 287026
  • Name: N-butyl-N-ethyl-5-methyl-3-(2,4,6-trimethylpy ridin-3-yl)triazolo[4,5-d]pyrimidin-7-amine
  • MW: 353.465 | Formula: C19H27N7
  • H donors: 0 H acceptors: 5 LogP: 3.96 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCN(c1nc(C)nc2c1nnn2c1c(C)cc(nc1C)C)CC
  • InChi: 1S/C19H27N7/c1-7-9-10-25(8-2)18-16-19(22-15(6)21-18)26(24-23-16)17-12(3)11-13(4)20-14(17)5/h11H,7-10H2,1-6H3
  • InChiKey: RXHRJWRPKHOYIX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-butyl-N-ethyl-5-methyl-3-(2,4,6-trimethyl-3-pyridyl)triazolo[4,5-d]pyrimidin-7-amine
  • N-butyl-N-ethyl-5-methyl-3-(2,4,6-trimethyl-3-pyridyl)-7-triazolo[4,5-d]pyrimidinamine
  • N-butyl-N-ethyl-5-methyl-3-(2,4,6-trimethylpyridin-3-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine
  • butyl-ethyl-[5-methyl-3-(2,4,6-trimethyl-3-pyridyl)triazolo[4,5-d]pyrimidin-7-yl]amine
  • N-butyl-N-ethyl-5-methyl-3-(2,4,6-trimethylpyridin-3-yl)triazolo[4,5-e]pyrimidin-7-amine
  • N-butyl-N-ethyl-5-methyl-3-(2,4,6-trimethyl-3-pyridyl)triazolo[4,5-e]pyrimidin-7-amine
  • N-butyl-N-ethyl-5-methyl-3-(2,4,6-trimethyl-3-pyridyl)-7-triazolo[4,5-e]pyrimidinamine
  • butyl-ethyl-[5-methyl-3-(2,4,6-trimethyl-3-pyridyl)triazolo[4,5-e]pyrimidin-7-yl]amine
  • N-butyl-N-ethyl-5-methyl-3-(2,4,6-trimethylpyridin-3-yl)-[1,2,3]triazolo[4,5-e]pyrimidin-7-amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens corticotropin releasing hormone receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR001879,Hormone receptor, extracellular,domain-containing Get druggable targets OG5_130760 All targets in OG5_130760
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 Get druggable targets OG5_130760 All targets in OG5_130760
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130760 All targets in OG5_130760
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative Get druggable targets OG5_130760 All targets in OG5_130760
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 Get druggable targets OG5_130760 All targets in OG5_130760
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 corticotropin releasing hormone receptor 1 444 aa 445 aa 25.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier protein] synthase 1 KasA (beta-ketoacyl-ACP synthase) (KAS I) 0.0048 0.0142 0.0095
Mycobacterium leprae 3-oxoacyl-[acyl-carrier-protein] synthase 2 KasB (BETA-KETOACYL-ACP SYNTHASE) (KAS I) 0.0048 0.0142 0.1064
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0067 0.0417 0.4155
Toxoplasma gondii type I fatty acid synthase, putative 0.008 0.0611 0.8047
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.008 0.0611 0.0566
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0718 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0316 0.0933
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0055 0.0239 0.0193
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0076 0.0541 0.0496
Mycobacterium leprae Probable polyketide synthase Pks1 0.008 0.0611 0.6337
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0102 0.0937 0.0894
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0316 0.0933
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.0087 0.0713 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0067 0.0417 0.0417
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0059 0.03 0.2072
Mycobacterium ulcerans Type I modular polyketide synthase 0.0077 0.0564 0.0564
Onchocerca volvulus 0.0115 0.1122 0.9548
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0718 1 1
Entamoeba histolytica fatty acid elongase, putative 0.0093 0.0802 0.5
Mycobacterium ulcerans thioesterase TesA 0.0043 0.0057 0.0057
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0077 0.0564 0.0519
Loa Loa (eye worm) hypothetical protein 0.0245 0.3043 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.006 0.0309 0.2941
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0718 1 1
Mycobacterium ulcerans polyketide synthase Pks9 0.006 0.0309 0.0309
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.008 0.0611 0.0566
Mycobacterium leprae 3-oxoacyl-[acyl-carrier-protein] synthase 1 KasA (BETA-KETOACYL-ACP SYNTHASE) (KAS I) 0.0048 0.0142 0.1064
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.008 0.0611 0.0611
Entamoeba histolytica fatty acid elongase, putative 0.0093 0.0802 0.5
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.008 0.0611 0.0611
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.008 0.0611 0.6337
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.008 0.0611 0.6337
Loa Loa (eye worm) hypothetical protein 0.0112 0.1077 0.3462
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0718 1 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0077 0.0564 0.581
Leishmania major beta-ketoacyl synthase family protein, putative,3-oxoacyl-acyl carrier protein synthase ii, putative 0.0087 0.0713 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0718 1 1
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0087 0.0713 0.0713
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0076 0.0541 0.0496
Onchocerca volvulus Fatty acid synthase homolog 0.0118 0.1169 1
Brugia malayi AMP-binding enzyme family protein 0.0048 0.0133 0.0325
Entamoeba histolytica fatty acid elongase, putative 0.0093 0.0802 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0204 0.2437 1
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier protein] synthase 2 KasB (beta-ketoacyl-ACP synthase) (KAS I) 0.0048 0.0142 0.0095
Mycobacterium ulcerans fatty acid synthase Fas 0.0042 0.0048 0.0048
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0204 0.2437 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0067 0.0417 0.0417
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0077 0.0564 0.0519
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0123 0.1239 0.4002
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.0087 0.0713 1
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0044 0.007 0.0022
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0245 0.3043 1
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0087 0.0713 0.5
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0077 0.0564 0.1759
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0068 0.0427 0.0381
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0087 0.0713 0.2253
Entamoeba histolytica fatty acid elongase, putative 0.0093 0.0802 0.5
Mycobacterium tuberculosis Probable thioesterase TesA 0.0043 0.0057 0.001
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0102 0.0937 0.0894
Mycobacterium tuberculosis Polyketide synthase Pks12 0.008 0.0611 0.0566
Toxoplasma gondii type I fatty acid synthase, putative 0.0062 0.0347 0.2984
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0077 0.0564 0.581
Mycobacterium ulcerans Type I modular polyketide synthase 0.0077 0.0564 0.0564
Mycobacterium ulcerans polyketide synthase 0.0077 0.0564 0.0564
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0077 0.0564 0.0519
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0043 0.0057 0.0107
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0718 1 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.0233 0.0657
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0048 0.0133 0.0086
Mycobacterium leprae Polyketide synthase Pks13 0.0102 0.0937 1
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.0087 0.0713 0.2253
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.006 0.0309 0.0309
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0718 1 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0077 0.0564 0.0564
Mycobacterium ulcerans polyketide synthase 0.008 0.0611 0.0611
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0048 0.0133 0.0325
Mycobacterium ulcerans polyketide synthase Pks13 0.0102 0.0937 0.0937
Mycobacterium ulcerans Type I modular polyketide synthase 0.0077 0.0564 0.0564
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0087 0.0713 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0047 0.0116 0.0068
Mycobacterium ulcerans thioesterase 0.0043 0.0057 0.0057
Entamoeba histolytica fatty acid elongase, putative 0.0093 0.0802 0.5
Loa Loa (eye worm) fatty acid synthase 0.005 0.0173 0.0457
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0087 0.0713 0.5
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0087 0.0713 0.0713

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 65 nM Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells ChEMBL. 10072681
Ki (binding) = 65 nM Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells ChEMBL. 10072681

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

1 literature reference was collected for this gene.

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