Detailed information for compound 1310706

Basic information

Technical information
  • TDR Targets ID: 1310706
  • Name: 1-cyclohexyl-4-[1-[1-[(4-fluorophenyl)methyl] tetrazol-5-yl]-2-methylpropyl]piperazine
  • MW: 400.536 | Formula: C22H33FN6
  • H donors: 0 H acceptors: 3 LogP: 4.12 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C(c1nnnn1Cc1ccc(cc1)F)N1CCN(CC1)C1CCCCC1)C
  • InChi: 1S/C22H33FN6/c1-17(2)21(28-14-12-27(13-15-28)20-6-4-3-5-7-20)22-24-25-26-29(22)16-18-8-10-19(23)11-9-18/h8-11,17,20-21H,3-7,12-16H2,1-2H3
  • InChiKey: BJJOTOMTWWBPGZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-cyclohexyl-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methyl-propyl]piperazine
  • 1-cyclohexyl-4-[1-[1-[(4-fluorophenyl)methyl]-5-tetrazolyl]-2-methylpropyl]piperazine
  • 1-cyclohexyl-4-[1-[1-(4-fluorobenzyl)tetrazol-5-yl]-2-methyl-propyl]piperazine
  • 1-cyclohexyl-4-[1-[1-[(4-fluorophenyl)methyl]-1,2,3,4-tetrazol-5-yl]-2-methyl-propyl]piperazine
  • SMR000004981
  • 1-Cyclohexyl-4-{1-[1-(4-fluoro-benzyl)-1H-tetrazol-5-yl]-2-methyl-propyl}-piperazine
  • MLS000070782
  • ASN 05556019

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lamin A/C Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
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 penicillin-binding protein, putative 0.0043 0.0135 0.5
Mycobacterium tuberculosis Probable anthranilate phosphoribosyltransferase TrpD 0.0548 0.2758 0.2658
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0135 0.5
Onchocerca volvulus 0.0043 0.0135 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0135 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0135 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0135 0.5
Mycobacterium ulcerans thymidine phosphorylase 0.194 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0135 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0135 0.5
Brugia malayi beta-lactamase 0.0043 0.0135 1
Trichomonas vaginalis esterase, putative 0.0043 0.0135 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0079 0.5808
Loa Loa (eye worm) hypothetical protein 0.0032 0.0076 0.5579
Toxoplasma gondii ABC1 family protein 0.0043 0.0135 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0135 0.5
Echinococcus multilocularis thymidine phosphorylase 0.194 1 1
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0079 0.5808
Mycobacterium ulcerans anthranilate phosphoribosyltransferase 0.0548 0.2758 0.2658
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.0548 0.2758 1
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.194 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0135 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0135 1
Onchocerca volvulus 0.0043 0.0135 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0135 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0079 0.5808
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0135 0.5
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0135 0.0057
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.1354 0.1235
Brugia malayi beta-lactamase family protein 0.0043 0.0135 1
Brugia malayi beta-lactamase family protein 0.0043 0.0135 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0135 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0135 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0135 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0135 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0135 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0135 0.0057
Brugia malayi intermediate filament protein 0.0033 0.0079 0.5808
Loa Loa (eye worm) beta-lactamase 0.0043 0.0135 1
Leishmania major hypothetical protein, conserved 0.0043 0.0135 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.0079 0.5808
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0135 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0135 1
Onchocerca volvulus 0.0043 0.0135 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0355 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.1042 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) = 0.7943 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
Potency (functional) = 22.3872 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) 31.6228 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 125.8925 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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