Detailed information for compound 1274377

Basic information

Technical information
  • TDR Targets ID: 1274377
  • Name: N-cyclohexyl-N-methyl-2-[5-[3-(trifluoromethy l)phenyl]tetrazol-2-yl]acetamide
  • MW: 367.369 | Formula: C17H20F3N5O
  • H donors: 0 H acceptors: 4 LogP: 4.11 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N(C1CCCCC1)C)Cn1nnc(n1)c1cccc(c1)C(F)(F)F
  • InChi: 1S/C17H20F3N5O/c1-24(14-8-3-2-4-9-14)15(26)11-25-22-16(21-23-25)12-6-5-7-13(10-12)17(18,19)20/h5-7,10,14H,2-4,8-9,11H2,1H3
  • InChiKey: WACWFXZNMXPUDX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-cyclohexyl-N-methyl-2-[5-[3-(trifluoromethyl)phenyl]-2-tetrazolyl]acetamide
  • N-cyclohexyl-N-methyl-2-[5-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrazol-2-yl]ethanamide
  • ASN 07876900
  • N-Cyclohexyl-N-methyl-2-[5-(3-trifluoromethyl-phenyl)-tetrazol-2-yl]-acetamide
  • ZINC04968222
  • MLS000528404
  • SMR000120979

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens glutaminase Starlite/ChEMBL No references
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
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Loa Loa (eye worm) transcription factor SMAD2 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
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
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
Echinococcus granulosus glycogen phosphorylase 0.0226 0.5819 0.5964
Chlamydia trachomatis glycogen phosphorylase 0.0226 0.5819 0.5
Toxoplasma gondii hypothetical protein 0.0059 0.0767 1
Plasmodium falciparum importin beta, putative 0.0033 0 0.5
Echinococcus granulosus Glycosyl transferase family 35 0.0226 0.5819 0.5964
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0591 0.0606
Trichomonas vaginalis glutaminase, putative 0.033 0.8956 1
Giardia lamblia Glycogen phosphorylase 0.0226 0.5819 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0809 0.0903
Loa Loa (eye worm) glycogen phosphorylase 0.0226 0.5819 0.5964
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0062 0.0878 0.0358
Plasmodium vivax importin-beta 2, putative 0.0033 0 0.5
Echinococcus granulosus glycogen phosphorylase 0.0226 0.5819 0.5964
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0591 0.0606
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0591 0.0606
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0809 0.0903
Schistosoma mansoni glycogen phosphorylase 0.0226 0.5819 0.5964
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0591 0.0606
Brugia malayi RNA, U transporter 1 0.0095 0.1859 0.2076
Loa Loa (eye worm) hypothetical protein 0.0041 0.0234 0.0239
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0591 0.0606
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0051 0.0539 0.0539
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0357 0.9757 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.3343 0.3426
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.4201 0.4201
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0591 0.0606
Schistosoma mansoni hypothetical protein 0.0196 0.4918 0.504
Echinococcus multilocularis Glycosyl transferase, family 35 0.0226 0.5819 0.5964
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0591 0.066
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.4201 0.3871
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.479 1
Schistosoma mansoni glutaminase 0.033 0.8956 0.9178
Echinococcus multilocularis geminin 0.0196 0.4918 0.504
Schistosoma mansoni hypothetical protein 0.0041 0.0234 0.0239
Schistosoma mansoni hypothetical protein 0.0196 0.4918 0.504
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 1 1
Brugia malayi glutaminase DH11.1 0.033 0.8956 1
Entamoeba histolytica glycogen phosphorylase, putative 0.0226 0.5819 1
Echinococcus multilocularis snurportin 1 0.0357 0.9757 1
Echinococcus multilocularis glycogen phosphorylase 0.0226 0.5819 0.5964
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 1 1
Schistosoma mansoni glycogen phosphorylase 0.0226 0.5819 0.5964
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0591 0.0606
Echinococcus granulosus geminin 0.0196 0.4918 0.504
Mycobacterium ulcerans hypothetical protein 0.0192 0.479 0.4059
Echinococcus multilocularis glycogen phosphorylase 0.0226 0.5819 0.5964
Onchocerca volvulus Glycogen phosphorylase homolog 0.0226 0.5819 0.5
Brugia malayi MH2 domain containing protein 0.0144 0.3343 0.3733
Brugia malayi carbohydrate phosphorylase 0.0226 0.5819 0.6498
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0809 0.0829
Schistosoma mansoni glycogen phosphorylase 0.0098 0.1944 0.1992
Loa Loa (eye worm) glutaminase 0.033 0.8956 0.9178
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.3343 0.3426
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0234 0.0261
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0591 0.0606
Loa Loa (eye worm) glutaminase 2 0.033 0.8956 0.9178
Entamoeba histolytica glycogen phosphorylase, putative 0.0226 0.5819 1
Echinococcus granulosus snurportin 1 0.0357 0.9757 1
Mycobacterium ulcerans glutaminase 0.033 0.8956 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0809 0.0829
Schistosoma mansoni hypothetical protein 0.0357 0.9757 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
EC50 (binding) > 112.219 um PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)] ChEMBL. No reference
Potency (functional) 0.0104 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.9953 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) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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