Detailed information for compound 1278963

Basic information

Technical information
  • TDR Targets ID: 1278963
  • Name: N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]pro pan-2-yl]-3-methoxyaniline
  • MW: 337.419 | Formula: C19H23N5O
  • H donors: 1 H acceptors: 3 LogP: 4.03 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)NC(c1nnnn1c1c(C)cccc1C)(C)C
  • InChi: 1S/C19H23N5O/c1-13-8-6-9-14(2)17(13)24-18(21-22-23-24)19(3,4)20-15-10-7-11-16(12-15)25-5/h6-12,20H,1-5H3
  • InChiKey: QRHWBNDQGIHIGO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-1-methyl-ethyl]-3-methoxy-aniline
  • N-[1-[1-(2,6-dimethylphenyl)-5-tetrazolyl]-1-methylethyl]-3-methoxyaniline
  • [1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-1-methyl-ethyl]-(3-methoxyphenyl)amine
  • N-[2-[1-(2,6-dimethylphenyl)-1,2,3,4-tetrazol-5-yl]propan-2-yl]-3-methoxy-aniline
  • MLS000767171
  • SMR000429496
  • {1-[1-(2,6-Dimethyl-phenyl)-1H-tetrazol-5-yl]-1-methyl-ethyl}-(3-methoxy-phenyl)-amine
  • 1H-Tetrazole-5-methanamine, 1-(2,6-dimethylphenyl)-N-(3-methoxyphenyl)-.alpha.,.alpha.-dimethyl-
  • N-(1-[1-(2,6-Dimethylphenyl)-1H-tetraazol-5-yl]-1-methylethyl)-3-methoxyaniline
  • STOCK1S-58447
  • ZINC04794614

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) metallo-beta-lactamase superfamily protein 0.0286 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.7104 0.7063
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.159 0.147
Loa Loa (eye worm) MH2 domain-containing protein 0.0009 0.014 0.014
Mycobacterium ulcerans glyoxalase II, GloB 0.0286 1 0.5
Loa Loa (eye worm) MH1 domain-containing protein 0.0009 0.014 0.014
Loa Loa (eye worm) hydroxyacylglutathione hydrolase 0.0286 1 1
Plasmodium vivax hydroxyacyl glutathione hydrolase, putative 0.0286 1 0.5
Echinococcus multilocularis metallo beta lactamase domain containing protein 0.0286 1 1
Entamoeba histolytica metallo-beta-lactamase family protein 0.0286 1 0.5
Mycobacterium tuberculosis Conserved protein 0.0286 1 0.5
Giardia lamblia Hydroxyacylglutathione hydrolase 0.0286 1 0.5
Mycobacterium tuberculosis Beta lactamase like protein 0.0286 1 0.5
Mycobacterium ulcerans hydrolase 0.0286 1 0.5
Mycobacterium tuberculosis Conserved protein 0.0286 1 0.5
Mycobacterium leprae conserved hypothetical protein 0.0286 1 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0286 1 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0129 0.4428 0.4428
Entamoeba histolytica alkyl sulfatase, putative 0.0286 1 0.5
Entamoeba histolytica metallo-beta-lactamase family protein 0.0286 1 0.5
Entamoeba histolytica metallo-beta-lactamase superfamily protein 0.0286 1 0.5
Leishmania major hypothetical protein, conserved 0.0286 1 0.5
Mycobacterium ulcerans hypothetical protein 0.0286 1 0.5
Echinococcus granulosus metallo beta lactamase domain containing protein 0.0286 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0286 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0286 1 0.5
Mycobacterium tuberculosis Possible hydrolase 0.0286 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0286 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.159 0.159
Trichomonas vaginalis beta lactamase domain, putative 0.0286 1 0.5
Echinococcus granulosus ETHE1 protein 0.0286 1 1
Trypanosoma brucei cleavage and polyadenylation specificity factor subunit, putative 0.0286 1 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.7104 0.7063
Brugia malayi MH2 domain containing protein 0.0009 0.014 0.014
Mycobacterium ulcerans hypothetical protein 0.0286 1 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.159 0.147
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.159 0.147
Trypanosoma cruzi metallo-beta-lactamase-like protein, putative 0.0286 1 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.159 0.147
Trypanosoma cruzi metallo-beta-lactamase-like protein, putative 0.0286 1 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0025 0.0721 0.0721
Echinococcus granulosus zinc phosphodiesterase 0.0286 1 1
Entamoeba histolytica metallo-beta-lactamase superfamily protein 0.0286 1 0.5
Brugia malayi MH1 domain containing protein 0.0009 0.014 0.014
Loa Loa (eye worm) hypothetical protein 0.0286 1 1
Brugia malayi MH2 domain containing protein 0.0009 0.014 0.014
Trichomonas vaginalis disulfide oxidoreductase, putative 0.0286 1 0.5
Brugia malayi Cytochrome P450 family protein 0.0025 0.0721 0.0721
Leishmania major metallo-beta-lactamase family-like protein 0.0286 1 0.5
Trypanosoma brucei metallo-beta-lactamase-like protein, putative 0.0286 1 0.5
Mycobacterium leprae POSSIBLE HYDROLASE 0.0286 1 0.5
Echinococcus multilocularis geminin 0.0205 0.7104 0.7063
Schistosoma mansoni hypothetical protein 0.0286 1 1
Mycobacterium leprae Beta-lactamase-like protein 0.0286 1 0.5
Trypanosoma cruzi glyoxalase II 0.0286 1 0.5
Mycobacterium ulcerans hypothetical protein 0.0286 1 0.5
Onchocerca volvulus 0.0286 1 0.5
Brugia malayi MH2 domain containing protein 0.0129 0.4428 0.4428
Trichomonas vaginalis conserved hypothetical protein 0.0286 1 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.159 0.159
Schistosoma mansoni hypothetical protein 0.0286 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0286 1 0.5
Trichomonas vaginalis A-type flavoprotein 0.0286 1 0.5
Plasmodium falciparum cytosolic glyoxalase II 0.0286 1 0.5
Mycobacterium ulcerans Zn-dependent glyoxylase 0.0286 1 0.5
Trypanosoma cruzi hydroxyacylglutathione hydrolase, putative 0.0286 1 0.5
Trichomonas vaginalis beta lactamase domain, putative 0.0286 1 0.5
Leishmania major hydroxyacylglutathione hydrolase, putative,glyoxalase II, putative 0.0286 1 0.5
Trypanosoma cruzi metallo-beta-lactamase superfamily, putative 0.0286 1 0.5
Onchocerca volvulus Putative hydrolase PNKD 0.0286 1 0.5
Giardia lamblia Metallo-beta-lactamase superfamily protein 0.0286 1 0.5
Brugia malayi metallo-beta-lactamase superfamily protein 0.0286 1 1
Schistosoma mansoni zinc phosphodiesterase 0.0286 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.159 0.147
Brugia malayi hypothetical protein 0.0286 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0286 1 0.5
Leishmania major metallo-beta-lactamase family protein-like protein 0.0286 1 0.5
Loa Loa (eye worm) hydroxyacylglutathione hydrolase cytoplasmic 0.0286 1 1
Schistosoma mansoni zinc phosphodiesterase 0.0286 1 1
Mycobacterium leprae conserved hypothetical protein 0.0286 1 0.5
Echinococcus multilocularis hydroxyacylglutathione hydrolase 0.0286 1 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0286 1 0.5
Mycobacterium ulcerans beta lactamase-like protein 0.0286 1 0.5
Onchocerca volvulus Hydroxyacylglutathione hydrolase, mitochondrial homolog 0.0286 1 0.5
Trichomonas vaginalis beta lactamase domain, putative 0.0286 1 0.5
Trichomonas vaginalis beta lactamase domain, putative 0.0286 1 0.5
Trypanosoma cruzi metallo-beta-lactamase superfamily, putative 0.0286 1 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.159 0.147
Trypanosoma cruzi glyoxalase II 0.0286 1 0.5
Trichomonas vaginalis apoptosis inducing factor, putative 0.0286 1 0.5
Mycobacterium ulcerans hypothetical protein 0.0286 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0286 1 1
Loa Loa (eye worm) Smad1 0.0009 0.014 0.014
Loa Loa (eye worm) transcription factor SMAD2 0.0129 0.4428 0.4428
Schistosoma mansoni hydroxyacylglutathione hydrolase (Glyoxalase II) (Glx II) 0.0286 1 1
Brugia malayi metallo-beta-lactamase superfamily protein 0.0286 1 1
Echinococcus granulosus geminin 0.0205 0.7104 0.7063
Plasmodium vivax unspecified product 0.0286 1 0.5
Wolbachia endosymbiont of Brugia malayi metallo-beta-lactamase superfamily hydrolase 0.0286 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0286 1 0.5
Entamoeba histolytica alkyl sulfatase, putative 0.0286 1 0.5
Mycobacterium tuberculosis Conserved protein 0.0286 1 0.5
Toxoplasma gondii hydroxyacylglutathione hydrolase 0.0286 1 0.5
Trypanosoma cruzi glyoxalase II 0.0286 1 0.5
Trichomonas vaginalis beta lactamase domain, putative 0.0286 1 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0286 1 0.5
Brugia malayi Smad1 0.0009 0.014 0.014
Onchocerca volvulus 0.0286 1 0.5
Mycobacterium ulcerans hydrolase 0.0286 1 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0286 1 0.5
Treponema pallidum ribonuclease Z 0.0286 1 0.5
Trypanosoma brucei hydroxyacylglutathione hydrolase, putative 0.0286 1 0.5
Trypanosoma cruzi hydroxyacylglutathione hydrolase, putative 0.0286 1 0.5
Mycobacterium tuberculosis Possible hydrolase 0.0286 1 0.5
Leishmania major cleavage and polyadenylation specificity factor, putative 0.0286 1 0.5
Brugia malayi MH1 domain containing protein 0.0009 0.014 0.014
Trichomonas vaginalis beta lactamase domain, putative 0.0286 1 0.5
Echinococcus granulosus metallo beta lactamase domain containing protein 0.0286 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0286 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0286 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0286 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.159 0.147
Echinococcus multilocularis ETHE1 protein 0.0286 1 1
Schistosoma mansoni hypothetical protein 0.0286 1 1
Mycobacterium ulcerans hydrolase 0.0286 1 0.5
Brugia malayi Chain A, Human Glyoxalase Ii With Cacodylate And Acetate Ions Present In The Active Site. 0.0286 1 1
Echinococcus multilocularis zinc phosphodiesterase 0.0286 1 1
Giardia lamblia Hydroxyacylglutathione hydrolase 0.0286 1 0.5
Entamoeba histolytica metallo-beta-lactamase family protein 0.0286 1 0.5
Toxoplasma gondii metallo-beta-lactamase domain-containing protein 0.0286 1 0.5
Chlamydia trachomatis ribonuclease Z 0.0286 1 0.5
Trypanosoma brucei glyoxalase II 0.0286 1 0.5
Echinococcus multilocularis metallo beta lactamase domain containing protein 0.0286 1 1
Echinococcus granulosus hydroxyacylglutathione hydrolase 0.0286 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 50 uM PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800] ChEMBL. No reference
Potency (functional) 0.13 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.9433 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 39.8107 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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