Detailed information for compound 1308678

Basic information

Technical information
  • TDR Targets ID: 1308678
  • Name: 3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-6,7,8, 9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepine
  • MW: 282.383 | Formula: C17H22N4
  • H donors: 0 H acceptors: 2 LogP: 2.55 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: C1CCn2c(CC1)nnc2CN1CCCc2c1cccc2
  • InChi: 1S/C17H22N4/c1-2-10-16-18-19-17(21(16)12-5-1)13-20-11-6-8-14-7-3-4-9-15(14)20/h3-4,7,9H,1-2,5-6,8,10-13H2
  • InChiKey: VPIIZRMCXVWXNW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • T0504-1840
  • Enamine_001387
  • ZINC04057952
  • MLS000097960
  • SMR000060598
  • Oprea1_064163

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tumor susceptibility 101 Starlite/ChEMBL No references
Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1) Human immunodeficiency virus type 1 Tat protein Starlite/ChEMBL No references
Homo sapiens huntingtin Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica tumor susceptibility gene 101 protein, putative Get druggable targets OG5_128950 All targets in OG5_128950
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_128950 All targets in OG5_128950
Schistosoma mansoni tsg101-related Get druggable targets OG5_128950 All targets in OG5_128950
Schistosoma japonicum ko:K01931 tumor suppressor protein 101 [EC:6.3.2.19], putative Get druggable targets OG5_128950 All targets in OG5_128950
Candida albicans weak similarity to S. cerevisiae STP22 putative ubiquitin receptor, and to mouse tumor susceiptibility protein TSG101 Get druggable targets OG5_128950 All targets in OG5_128950
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Echinococcus granulosus tumor susceptibility gene 101 protein Get druggable targets OG5_128950 All targets in OG5_128950
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Echinococcus multilocularis tumor susceptibility gene 101 protein Get druggable targets OG5_128950 All targets in OG5_128950
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Brugia malayi hypothetical protein Get druggable targets OG5_128950 All targets in OG5_128950
Candida albicans weak similarity to S. cerevisiae STP22 putative ubiquitin receptor, and to mouse tumor susceiptibility protein TSG101 Get druggable targets OG5_128950 All targets in OG5_128950
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128950 All targets in OG5_128950
Schistosoma mansoni tsg101-related Get druggable targets OG5_128950 All targets in OG5_128950
Schistosoma japonicum Tumor susceptibility gene 101 protein, putative Get druggable targets OG5_128950 All targets in OG5_128950
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma mansoni tsg101-related Get druggable targets OG5_128950 All targets in OG5_128950
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis squamous cell carcinoma antigen Human immunodeficiency virus type 1 Tat protein   86 aa 79 aa 30.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0194 0.0522 0.0522
Brugia malayi prolyl oligopeptidase family protein 0.0194 0.0522 0.0466
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0824 0.3167 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0194 0.0522 0.5
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0824 0.3167 1
Echinococcus multilocularis prolyl endopeptidase 0.0194 0.0522 0.0466
Brugia malayi prolyl oligopeptidase family protein 0.0194 0.0522 0.0466
Mycobacterium tuberculosis Probable peptidase 0.0194 0.0522 0.5
Brugia malayi hypothetical protein 0.0148 0.0328 0.027
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0194 0.0522 0.5
Plasmodium vivax hypothetical protein, conserved 0.0194 0.0522 0.5
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0194 0.0522 0.5
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0824 0.3167 0.3167
Loa Loa (eye worm) prolyl oligopeptidase 0.2451 1 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0824 0.3167 1
Onchocerca volvulus Prolyl endopeptidase homolog 0.0194 0.0522 0.0201
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0824 0.3167 1
Loa Loa (eye worm) hypothetical protein 0.0194 0.0522 0.0466
Loa Loa (eye worm) hypothetical protein 0.0148 0.0328 0.027
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0194 0.0522 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0194 0.0522 0.5
Echinococcus granulosus prolyl endopeptidase 0.0194 0.0522 0.0466
Loa Loa (eye worm) hypothetical protein 0.0148 0.0328 0.027
Trichomonas vaginalis conserved hypothetical protein 0.0194 0.0522 0.5
Loa Loa (eye worm) hypothetical protein 0.063 0.2351 0.2306
Entamoeba histolytica prolyl oligopeptidase family protein 0.0194 0.0522 0.5
Loa Loa (eye worm) hypothetical protein 0.0194 0.0522 0.0466
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0194 0.0522 0.5
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.2451 1 1
Echinococcus granulosus Dipeptidyl peptidase 9 0.0824 0.3167 0.3127
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0194 0.0522 0.5
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0194 0.0522 0.0522
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0824 0.3167 0.3127
Giardia lamblia Alanyl dipeptidyl peptidase 0.0194 0.0522 0.5
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0194 0.0522 0.0522
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.2451 1 1
Echinococcus granulosus acylamino acid releasing enzyme 0.0194 0.0522 0.0466
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0824 0.3167 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.2451 1 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0824 0.3167 1
Loa Loa (eye worm) hypothetical protein 0.0194 0.0522 0.0466
Echinococcus multilocularis acylamino acid releasing enzyme 0.0194 0.0522 0.0466
Loa Loa (eye worm) prolyl oligopeptidase 0.0194 0.0522 0.0466
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.2451 1 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.0194 0.0522 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0194 0.0522 0.0466
Entamoeba histolytica prolyl oligopeptidase family protein 0.0194 0.0522 0.5
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0194 0.0522 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0824 0.3167 0.3127
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0194 0.0522 0.0522
Plasmodium falciparum peptidase, putative 0.0194 0.0522 0.5
Brugia malayi hypothetical protein 0.063 0.2351 0.2306
Entamoeba histolytica hypothetical protein, conserved 0.0194 0.0522 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 4.29 uM PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.0004 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 11.5701 uM PubChem BioAssay. qHTS Assay for Iinhibitors of HIV-1 Budding by Blocking the Interaction of PTAP/TSG101: Hit Validation in TR assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 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) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] 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) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Iinhibitors of HIV-1 Budding by Blocking the Interaction of PTAP/TSG101. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485342, AID485388] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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