Detailed information for compound 1532553

Basic information

Technical information
  • TDR Targets ID: 1532553
  • Name: 1-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4 -[3-(trifluoromethyl)phenyl]piperidin-4-ol hy drochloride
  • MW: 421.845 | Formula: C17H23ClF3N5O2
  • H donors: 1 H acceptors: 4 LogP: 2.06 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCn1nnnc1CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F.Cl
  • InChi: 1S/C17H22F3N5O2.ClH/c1-27-10-9-25-15(21-22-23-25)12-24-7-5-16(26,6-8-24)13-3-2-4-14(11-13)17(18,19)20;/h2-4,11,26H,5-10,12H2,1H3;1H
  • InChiKey: WRCATXJKZGVCJG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[[1-(2-methoxyethyl)-5-tetrazolyl]methyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol hydrochloride
  • 1-[[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol hydrochloride
  • 1-[1-(2-Methoxy-ethyl)-1H-tetrazol-5-ylmethyl]-4-(3-trifluoromethyl-phenyl)-piperidin-4-ol
  • MLS000035169
  • SMR000008133

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0036 0.0547 0.0849
Loa Loa (eye worm) cytochrome P450 family protein 0.0017 0.018 0.0217
Giardia lamblia Fructose-bisphosphate aldolase 0.029 0.5312 0.5
Schistosoma mansoni hypothetical protein 0.0036 0.0547 0.0638
Echinococcus granulosus geminin 0.0168 0.3025 0.3
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0036 0.0547 0.0512
Loa Loa (eye worm) hypothetical protein 0.0078 0.1333 0.2203
Schistosoma mansoni hypothetical protein 0.0168 0.3025 0.3735
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0536 0.0625
Brugia malayi Latrophilin receptor protein 2 0.0036 0.0547 0.0849
Echinococcus multilocularis protein quaking 0.0027 0.0377 0.0341
Echinococcus granulosus Smad4 0.001 0.0054 0.0018
Trichomonas vaginalis set domain proteins, putative 0.0278 0.5072 0.9547
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0536 0.4451
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0339 0.5
Toxoplasma gondii histone lysine methyltransferase SET1 0.0059 0.0981 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.2571 0.4337
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0831 0.0993
Loa Loa (eye worm) hypothetical protein 0.0027 0.0377 0.0556
Loa Loa (eye worm) CXXC zinc finger family protein 0.0031 0.0444 0.0671
Loa Loa (eye worm) latrophilin receptor protein 2 0.0036 0.0547 0.0849
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.029 0.5312 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.029 0.5312 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0536 0.0625
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0011 0.0081 0.0044
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0536 0.0502
Brugia malayi latrophilin 2 splice variant baaae 0.0078 0.1333 0.2203
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0114 0.201 0.3369
Brugia malayi cytochrome P450 0.0017 0.018 0.0217
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.029 0.5312 1
Schistosoma mansoni cpg binding protein 0.0031 0.0444 0.0509
Schistosoma mansoni smad1 5 8 and 0.001 0.0054 0.0022
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0831 0.0797
Echinococcus multilocularis neuropeptide s receptor 0.0541 1 1
Schistosoma mansoni hypothetical protein 0.0036 0.0547 0.0638
Echinococcus multilocularis Smad4 0.001 0.0054 0.0018
Schistosoma mansoni smad 0.001 0.0054 0.0022
Echinococcus granulosus mothers against decapentaplegic 5 0.001 0.0054 0.0018
Schistosoma mansoni hypothetical protein 0.0011 0.0081 0.0055
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.029 0.5312 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0831 0.0993
Schistosoma mansoni hypothetical protein 0.0436 0.8039 1
Echinococcus granulosus dnaJ subfamily B 0.0436 0.8039 0.8032
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0142 0.2529 1
Loa Loa (eye worm) CYP4Cod1 0.0017 0.018 0.0217
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0339 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.001 0.0054 0.0018
Brugia malayi Pre-SET motif family protein 0.0244 0.4442 0.7559
Schistosoma mansoni hypothetical protein 0.0036 0.0547 0.0638
Loa Loa (eye worm) cytochrome P450 family protein 0.0017 0.018 0.0217
Schistosoma mansoni smad1 5 8 and 0.001 0.0054 0.0022
Echinococcus granulosus smad 0.001 0.0054 0.0018
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0536 0.0502
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0339 1
Treponema pallidum fructose-bisphosphate aldolase 0.029 0.5312 0.5
Echinococcus multilocularis GPCR, family 2 0.0036 0.0547 0.0512
Schistosoma mansoni hypothetical protein 0.0017 0.018 0.0179
Onchocerca volvulus 0.0278 0.5072 1
Schistosoma mansoni cytochrome P450 0.0017 0.018 0.0179
Schistosoma mansoni hypothetical protein 0.0168 0.3025 0.3735
Echinococcus multilocularis 0.0017 0.018 0.0144
Brugia malayi tumor suppressor. 0.032 0.5858 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0066 0.1111 0.1342
Brugia malayi CXXC zinc finger family protein 0.0031 0.0444 0.0671
Schistosoma mansoni smad1 5 8 and 0.001 0.0054 0.0022
Schistosoma mansoni hypothetical protein 0.0078 0.1333 0.1619
Echinococcus multilocularis geminin 0.0168 0.3025 0.3
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.2571 0.4337
Schistosoma mansoni hypothetical protein 0.0027 0.0377 0.0425
Echinococcus granulosus hypothetical protein 0.0027 0.0377 0.0341
Echinococcus multilocularis dnaJ subfamily B 0.0436 0.8039 0.8032
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0536 0.0625
Brugia malayi hypothetical protein 0.0016 0.0173 0.0205
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0114 0.201 0.3369
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0831 0.0797
Plasmodium vivax SET domain protein, putative 0.0036 0.0536 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.029 0.5312 1
Echinococcus granulosus neuropeptide receptor A26 0.0541 1 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0142 0.2529 1
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0069 0.0026
Echinococcus granulosus protein quaking 0.0027 0.0377 0.0341
Schistosoma mansoni hypothetical protein 0.0027 0.0377 0.0425
Brugia malayi Cytochrome P450 family protein 0.0017 0.018 0.0217
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.029 0.5312 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0142 0.2529 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0061 0.1016 0.1657
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0036 0.0547 0.0512
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0036 0.0547 0.0849
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0339 0.5
Echinococcus granulosus GPCR family 2 0.0036 0.0547 0.0512
Loa Loa (eye worm) hypothetical protein 0.0025 0.0339 0.0492
Brugia malayi hypothetical protein 0.0027 0.0377 0.0556
Echinococcus multilocularis TGF beta signal transducer SmadC 0.001 0.0054 0.0018
Brugia malayi Pre-SET motif family protein 0.0036 0.0536 0.0831
Brugia malayi MH2 domain containing protein 0.0144 0.2571 0.4337
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0036 0.0547 0.0512
Loa Loa (eye worm) hypothetical protein 0.0036 0.0536 0.0831
Schistosoma mansoni hypothetical protein 0.0036 0.0547 0.0638
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0011 0.0081 0.0044
Loa Loa (eye worm) hypothetical protein 0.0114 0.201 0.3369
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0831 0.0797
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.029 0.5312 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0831 0.0993
Echinococcus multilocularis mothers against decapentaplegic 5 0.001 0.0054 0.0018
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0244 0.4442 0.7559
Echinococcus multilocularis neuropeptide receptor A26 0.0541 1 1
Schistosoma mansoni cpg binding protein 0.0032 0.0476 0.0549
Leishmania major hypothetical protein, conserved 0.0025 0.0339 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0036 0.0547 0.0512
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0536 0.0502
Brugia malayi Calcitonin receptor-like protein seb-1 0.0114 0.201 0.3369
Loa Loa (eye worm) cytochrome P450 0.0017 0.018 0.0217
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0072 0.0035
Brugia malayi Temporarily assigned gene name protein 44 0.0027 0.0377 0.0556
Brugia malayi Cytochrome P450 family protein 0.0061 0.1016 0.1657
Echinococcus multilocularis cpg binding protein 0.0032 0.0476 0.0441
Echinococcus granulosus cpg binding protein 0.0032 0.0476 0.0441
Loa Loa (eye worm) tumor suppressor 0.032 0.5858 1
Schistosoma mansoni cpg binding protein 0.0032 0.0476 0.0549
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.029 0.5312 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0072 0.0035
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.0831 0.1339
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0536 0.0625
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0831 0.0797
Brugia malayi Cytochrome P450 family protein 0.0017 0.018 0.0217
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.029 0.5312 1
Brugia malayi Cytochrome P450 family protein 0.0017 0.018 0.0217
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.0831 0.1339
Brugia malayi hypothetical protein 0.0025 0.0339 0.0492
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.029 0.5312 0.5
Schistosoma mansoni Smad4 0.001 0.0054 0.0022
Echinococcus granulosus cytochrome P450 2K1 0.0017 0.018 0.0144
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0339 0.1989
Echinococcus multilocularis smad 0.001 0.0054 0.0018
Schistosoma mansoni TGF-beta signal transducer Smad2 0.001 0.0054 0.0022
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0072 0.003
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0339 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0034 0.05 0.0465
Onchocerca volvulus 0.0036 0.0536 0.0201

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.6234 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] 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

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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