Detailed information for compound 1387551

Basic information

Technical information
  • TDR Targets ID: 1387551
  • Name: 1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxy phenyl)methyl]-4-methylpiperazine
  • MW: 374.481 | Formula: C19H30N6O2
  • H donors: 0 H acceptors: 3 LogP: 1.78 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)C(c1nnnn1C(C)(C)C)N1CCN(CC1)C
  • InChi: 1S/C19H30N6O2/c1-19(2,3)25-18(20-21-22-25)17(24-11-9-23(4)10-12-24)14-7-8-15(26-5)16(13-14)27-6/h7-8,13,17H,9-12H2,1-6H3
  • InChiKey: AJRGEJXQRBXVBX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-methyl-piperazine
  • 1-[(1-tert-butyl-5-tetrazolyl)-(3,4-dimethoxyphenyl)methyl]-4-methylpiperazine
  • 1-[(1-tert-butyl-1,2,3,4-tetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-methyl-piperazine
  • 1-[(1-tert-Butyl-1H-tetrazol-5-yl)-(3,4-dimethoxy-phenyl)-methyl]-4-methyl-piperazine
  • ASN 05346447
  • SMR000004479
  • MLS000029871
  • Oprea1_776107

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bacillus anthracis Anthrax lethal factor Starlite/ChEMBL No references

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
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.011 0.3437 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0112 0.3545 0.8342
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.1081 0.1922
Trypanosoma brucei glucosidase, putative 0.0038 0.0073 0.0211
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0073 0.0211
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.011 0.3437 0.611
Loa Loa (eye worm) hypothetical protein 0.0159 0.5738 0.5738
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.011 0.3437 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0125 0.4128 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0049 0.0612 0.0985
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0112 0.3545 0.8342
Loa Loa (eye worm) hypoxia-induced factor 1 0.0147 0.5163 0.5163
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.1081 0.1334
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.1081 0.174
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.1081 0.3145
Schistosoma mansoni alpha-glucosidase 0.0146 0.5113 0.9091
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0038 0.0073 0.0211
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0125 0.4128 1
Brugia malayi Muscleblind-like protein 0.0155 0.5556 0.5556
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0073 0.0211
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.1081 1
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.011 0.3437 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0038 0.0073 0.0211
Treponema pallidum ATP-dependent RNA helicase 0.011 0.3437 0.5
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0112 0.3545 0.8342
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.011 0.3437 1
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0038 0.0073 0.0211
Echinococcus multilocularis neutral alpha glucosidase AB 0.0038 0.0073 0.0117
Brugia malayi hypothetical protein 0.0159 0.5738 0.5738
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0112 0.3545 0.8342
Echinococcus multilocularis lysosomal alpha glucosidase 0.0169 0.6212 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0169 0.6212 0.6212
Echinococcus granulosus neutral alpha glucosidase AB 0.0038 0.0073 0.0117
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.011 0.3437 0.8034
Leishmania major eukaryotic initiation factor 4a, putative 0.011 0.3437 1
Brugia malayi Thioredoxin reductase 0.0049 0.0612 0.0612
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0 0.5
Echinococcus multilocularis lysosomal alpha glucosidase 0.0169 0.6212 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.011 0.3437 1
Leishmania major trypanothione reductase 0.0049 0.0612 0.178
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0251 1 1
Trypanosoma brucei trypanothione reductase 0.0049 0.0612 0.178
Schistosoma mansoni aryl hydrocarbon receptor 0.0047 0.0532 0.0946
Leishmania major eukaryotic initiation factor 4a, putative 0.011 0.3437 1
Toxoplasma gondii thioredoxin reductase 0.0049 0.0612 0.178
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.011 0.3437 1
Loa Loa (eye worm) hypothetical protein 0.0155 0.5556 0.5556
Loa Loa (eye worm) hypothetical protein 0.0155 0.5556 0.5556
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.1081 0.3145
Brugia malayi glutathione reductase 0.0049 0.0612 0.0612
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0073 0.0211
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.011 0.3437 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0125 0.4128 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0736 0.0736
Echinococcus granulosus eukaryotic initiation factor 4A 0.011 0.3437 0.5532
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0038 0.0073 0.0073
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0073 0.0211
Loa Loa (eye worm) thioredoxin reductase 0.0049 0.0612 0.0612
Loa Loa (eye worm) hypothetical protein 0.011 0.3437 0.3437
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.011 0.3437 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.1081 1
Echinococcus multilocularis muscleblind protein 0.0155 0.5556 0.8944
Schistosoma mansoni single-minded 0.0047 0.0532 0.0946
Echinococcus granulosus eukaryotic initiation factor 4A III 0.011 0.3437 0.5532
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0038 0.0073 0.0211
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.1081 0.1922
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0736 0.0736
Plasmodium falciparum eukaryotic initiation factor 4A 0.011 0.3437 1
Trichomonas vaginalis sucrase-isomaltase, putative 0.0038 0.0073 0.0211
Brugia malayi eukaryotic initiation factor 4A 0.011 0.3437 0.3437
Leishmania major alpha glucosidase II subunit, putative 0.0038 0.0073 0.0211
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.1081 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0073 0.0211
Echinococcus multilocularis muscleblind protein 1 0.0155 0.5556 0.8944
Schistosoma mansoni alpha-glucosidase 0.0146 0.5113 0.9091
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0038 0.0073 0.0211
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.011 0.3437 0.611
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0038 0.0073 0.0211
Echinococcus granulosus muscleblind protein 0.0155 0.5556 0.8944
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0073 0.0211
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.1081 0.174
Loa Loa (eye worm) hypothetical protein 0.0052 0.0736 0.0736
Brugia malayi Glycosyl hydrolases family 31 protein 0.0169 0.6212 0.6212
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.011 0.3437 0.5532
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0736 0.0736
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0125 0.4128 1
Echinococcus multilocularis eukaryotic initiation factor 4A 0.011 0.3437 0.5532
Trypanosoma cruzi trypanothione reductase, putative 0.0049 0.0612 0.178
Mycobacterium tuberculosis Probable dehydrogenase 0.0112 0.3545 0.8342
Loa Loa (eye worm) glutathione reductase 0.0049 0.0612 0.0612
Echinococcus granulosus thioredoxin glutathione reductase 0.0049 0.0612 0.0985
Giardia lamblia Translation initiation factor eIF-4A, putative 0.011 0.3437 0.5
Plasmodium vivax RNA helicase-1, putative 0.011 0.3437 1
Mycobacterium tuberculosis Probable reductase 0.0112 0.3545 0.8342
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0073 0.0211
Brugia malayi hypoxia-induced factor 1 0.0147 0.5163 0.5163
Echinococcus granulosus lysosomal alpha glucosidase 0.0169 0.6212 1
Schistosoma mansoni alpha glucosidase 0.0038 0.0073 0.0129
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.011 0.3437 1
Brugia malayi PAS domain containing protein 0.0047 0.0532 0.0532
Brugia malayi Glycosyl hydrolases family 31 protein 0.0038 0.0073 0.0073

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 (functional) 63.0957 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.