Detailed information for compound 1364683

Basic information

Technical information
  • TDR Targets ID: 1364683
  • Name: 1-cyclopentyl-4-[(3,4-dimethoxyphenyl)-(1-phe nethyltetrazol-5-yl)methyl]piperazine hydroch loride
  • MW: 513.075 | Formula: C27H37ClN6O2
  • H donors: 0 H acceptors: 3 LogP: 4.85 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(ccc1OC)C(c1nnnn1CCc1ccccc1)N1CCN(CC1)C1CCCC1.Cl
  • InChi: 1S/C27H36N6O2.ClH/c1-34-24-13-12-22(20-25(24)35-2)26(32-18-16-31(17-19-32)23-10-6-7-11-23)27-28-29-30-33(27)15-14-21-8-4-3-5-9-21;/h3-5,8-9,12-13,20,23,26H,6-7,10-11,14-19H2,1-2H3;1H
  • InChiKey: AOKBRXJWZBHQLA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-cyclopentyl-4-[(3,4-dimethoxyphenyl)-(1-phenethyl-5-tetrazolyl)methyl]piperazine hydrochloride
  • 1-cyclopentyl-4-[(3,4-dimethoxyphenyl)-(1-phenethyl-1,2,3,4-tetrazol-5-yl)methyl]piperazine hydrochloride
  • MLS000880473
  • 1-Cyclopentyl-4-[(3,4-dimethoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-piperazine
  • MLS000074101
  • SMR000005101

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 2 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum IPR015063,Domain of unknown function DUF1873,domain-containing Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, putative Get druggable targets OG5_127431 All targets in OG5_127431
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K01072 ubiquitin thiolesterase [EC3.1.2.15], putative Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum expressed protein Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma congolense ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 Get druggable targets OG5_127431 All targets in OG5_127431
Cryptosporidium hominis ubiquitin specific protease 66 Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus ubiquitin specific protease 41 Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania mexicana ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis ubiquitin specific protease 41 Get druggable targets OG5_127431 All targets in OG5_127431
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
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein Get druggable targets OG5_127431 All targets in OG5_127431
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania donovani ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans ubiquitin-specific protease Get druggable targets OG5_127431 All targets in OG5_127431
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
Trypanosoma brucei gambiense ubiquitin carboxyl-terminal hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 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
Leishmania braziliensis ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) Get druggable targets OG5_127431 All targets in OG5_127431
Cryptosporidium parvum ubiquitin C-terminal hydrolase of the cysteine proteinase fold Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum IPR001394,Peptidase C19, ubiquitin carboxyl-terminal hydrolase 2,domain-containing Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania infantum ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
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 %
Plasmodium falciparum ubiquitin specific protease, putative ubiquitin specific peptidase 2 362 aa 378 aa 25.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0045 0.7796 0.7796
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0045 0.7796 0.7796
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0045 0.7796 0.6686
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.3348 0.4295
Trypanosoma brucei unspecified product 0.0016 0.1841 0.2362
Plasmodium falciparum DNA repair protein REV1, putative 0.0007 0 0.5
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0045 0.7796 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 1 1
Onchocerca volvulus 0.0023 0.3252 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.3348 0.4295
Toxoplasma gondii BRCA1 C Terminus (BRCT) domain-containing protein 0.0007 0 0.5
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.3348 0.5
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0.7796 1
Echinococcus multilocularis ubiquitin specific protease 41 0.0045 0.7796 0.6686
Giardia lamblia DINP protein human, muc B family 0.0023 0.3348 0.4295
Echinococcus granulosus ubiquitin specific protease 41 0.0045 0.7796 0.6686
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.3348 0.4295
Loa Loa (eye worm) hypothetical protein 0.0023 0.3348 0.3348
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0045 0.7796 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.3348 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.3348 0.4295
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.3348 0.3348
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.3348 0.4295
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.3348 0.4295
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0045 0.7796 1
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.3348 0.4295
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.1841 0.2362
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.3348 0.3348
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0045 0.7796 0.6686
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0045 0.7796 0.7796
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 1 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.3348 0.3348
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0.7796 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.7796 0.7796
Leishmania major DNA polymerase kappa, putative 0.0023 0.3348 0.4295
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0045 0.7796 0.6686
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.3348 0.4295
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0007 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 1 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0.3348 0.4295
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.3348 0.3348
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0045 0.7796 0.6686
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.3348 0.4295
Trypanosoma brucei unspecified product 0.0023 0.3348 0.4295
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.3348 0.4295
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.3348 0.4295
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.7796 1
Schistosoma mansoni DNA polymerase eta 0.0023 0.3348 0.3348
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.3348 0.4295
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.3348 0.4295
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 1 1
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0045 0.7796 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.3348 0.4295
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.3348 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.3348 0.4295
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.3348 0.4295
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 1 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.3348 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.1841 0.2362
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.3348 0.4295
Plasmodium vivax DNA repair protein REV1, putative 0.0007 0 0.5
Leishmania major DNA polymerase eta, putative 0.0023 0.3348 0.4295
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0045 0.7796 1
Trypanosoma brucei unspecified product 0.0016 0.1841 0.2362
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0007 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.1841 0.2362
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.3348 0.4295
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0.7796 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.3348 0.4295
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.3348 0.3348

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5858 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 1.9953 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) 7.9433 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 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) 79.4328 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) 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.

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