Detailed information for compound 1334756

Basic information

Technical information
  • TDR Targets ID: 1334756
  • Name: 2-methyl-1-[1-[(1-phenethyltetrazol-5-yl)meth yl]piperidin-4-yl]benzimidazole hydrochloride
  • MW: 437.968 | Formula: C23H28ClN7
  • H donors: 0 H acceptors: 4 LogP: 4.2 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1nc2c(n1C1CCN(CC1)Cc1nnnn1CCc1ccccc1)cccc2.Cl
  • InChi: 1S/C23H27N7.ClH/c1-18-24-21-9-5-6-10-22(21)30(18)20-12-14-28(15-13-20)17-23-25-26-27-29(23)16-11-19-7-3-2-4-8-19;/h2-10,20H,11-17H2,1H3;1H
  • InChiKey: YXKVPJLDVURINW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-methyl-1-[1-[(1-phenethyltetrazol-5-yl)methyl]-4-piperidyl]benzimidazole hydrochloride
  • 2-methyl-1-[1-[(1-phenethyl-5-tetrazolyl)methyl]-4-piperidinyl]benzimidazole hydrochloride
  • 2-methyl-1-[1-[(1-phenethyl-1,2,3,4-tetrazol-5-yl)methyl]piperidin-4-yl]benzimidazole hydrochloride
  • 2-Methyl-1-[1-(1-phenethyl-1H-tetrazol-5-ylmethyl)-piperidin-4-yl]-1H-benzoimidazole
  • MLS000035269
  • SMR000006447

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus 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 granulosus cytoplasmic intermediate filament 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
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed 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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein 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 guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) intermediate filament protein 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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis lamin 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
Schistosoma japonicum ko:K07611 lamin, putative 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
Onchocerca volvulus 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 Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni intermediate filament proteins 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 lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.8839 0.8839
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0375 0.0375
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.3537 0.3537
Schistosoma mansoni lamin 0.0033 0.3537 0.3735
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.8839 1
Entamoeba histolytica hypothetical protein 0.0043 0.6081 0.5
Echinococcus granulosus intermediate filament protein 0.0033 0.3537 0.3735
Brugia malayi intermediate filament protein 0.0033 0.3537 0.3537
Onchocerca volvulus 0.0033 0.3537 0.5
Brugia malayi hypothetical protein 0.0043 0.6081 0.6081
Loa Loa (eye worm) hypothetical protein 0.0041 0.5545 0.5545
Echinococcus multilocularis lamin dm0 0.0033 0.3537 0.3735
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.3537 0.3537
Schistosoma mansoni hypothetical protein 0.0041 0.5545 0.6108
Loa Loa (eye worm) hypothetical protein 0.0032 0.3397 0.3397
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.6081 0.6742
Echinococcus granulosus lamin dm0 0.0033 0.3537 0.3735
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.6081 0.6742
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 1 1
Schistosoma mansoni intermediate filament proteins 0.0033 0.3537 0.3735
Schistosoma mansoni hypothetical protein 0.0043 0.6081 0.6742
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.8839 1
Loa Loa (eye worm) hypothetical protein 0.006 1 1
Schistosoma mansoni lamin 0.0033 0.3537 0.3735
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.5545 0.5545
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0375 0.0375
Echinococcus multilocularis musashi 0.0033 0.3537 0.3735
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.8839 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.6081 0.6742
Echinococcus multilocularis lamin 0.0033 0.3537 0.3735
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.8839 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0375 0.0375
Loa Loa (eye worm) intermediate filament protein 0.0033 0.3537 0.3537
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 1 1
Entamoeba histolytica hypothetical protein 0.0043 0.6081 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0375 0.0375
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.8839 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.8839 0.8839
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.8839 1
Echinococcus granulosus lamin 0.0033 0.3537 0.3735
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.8839 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.3537 0.3537
Entamoeba histolytica hypothetical protein 0.0043 0.6081 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.6081 0.5
Onchocerca volvulus 0.0033 0.3537 0.5

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) 1.636 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 7.0795 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 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) 13.1154 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) 19.9526 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 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) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 50.1187 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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.

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