Detailed information for compound 1858461

Basic information

Technical information
  • TDR Targets ID: 1858461
  • Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methyl piperidin-1-yl)methyl]-N-[[3-(trifluoromethyl )phenyl]methylideneamino]triazole-4-carboxami de
  • MW: 477.443 | Formula: C20H22F3N9O2
  • H donors: 2 H acceptors: 5 LogP: 2.44 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CCN(CC1)Cc1c(nnn1c1nonc1N)C(=O)N/N=C/c1cccc(c1)C(F)(F)F
  • InChi: 1S/C20H22F3N9O2/c1-12-5-7-31(8-6-12)11-15-16(26-30-32(15)18-17(24)28-34-29-18)19(33)27-25-10-13-3-2-4-14(9-13)20(21,22)23/h2-4,9-10,12H,5-8,11H2,1H3,(H2,24,28)(H,27,33)/b25-10+
  • InChiKey: HVOJOTIIGPBCGW-KIBLKLHPSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methyl-1-piperidyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyleneamino]triazole-4-carboxamide
  • 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methyl-1-piperidinyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyleneamino]-4-triazolecarboxamide
  • 1-(4-aminofurazan-3-yl)-5-[(4-methyl-1-piperidyl)methyl]-N-[[3-(trifluoromethyl)benzylidene]amino]triazole-4-carboxamide
  • 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methylpiperidin-1-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,2,3-triazole-4-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Saccharomyces cerevisiae Rce1p Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like Get druggable targets OG5_129169 All targets in OG5_129169
Schistosoma mansoni family U48 unassigned peptidase (U48 family) Get druggable targets OG5_129169 All targets in OG5_129169
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129169 All targets in OG5_129169
Leishmania infantum CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) Get druggable targets OG5_129169 All targets in OG5_129169
Schistosoma japonicum expressed protein Get druggable targets OG5_129169 All targets in OG5_129169
Leishmania donovani CAAX prenyl protease 2, putative Get druggable targets OG5_129169 All targets in OG5_129169
Entamoeba histolytica CAAX prenyl protease family Get druggable targets OG5_129169 All targets in OG5_129169
Echinococcus granulosus CAAX prenyl protease 2 Get druggable targets OG5_129169 All targets in OG5_129169
Leishmania braziliensis CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) Get druggable targets OG5_129169 All targets in OG5_129169
Trypanosoma brucei gambiense CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48), putative Get druggable targets OG5_129169 All targets in OG5_129169
Candida albicans ras and a-factor terminal proteolysis Get druggable targets OG5_129169 All targets in OG5_129169
Trypanosoma congolense CAAX amino terminal protease, putative Get druggable targets OG5_129169 All targets in OG5_129169
Trypanosoma cruzi CAAX prenyl protease 2, putative Get druggable targets OG5_129169 All targets in OG5_129169
Candida albicans ras and a-factor terminal proteolysis Get druggable targets OG5_129169 All targets in OG5_129169
Brugia malayi CAAX amino terminal protease family protein Get druggable targets OG5_129169 All targets in OG5_129169
Leishmania mexicana CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) Get druggable targets OG5_129169 All targets in OG5_129169
Trypanosoma brucei CAAX amino terminal protease, putative Get druggable targets OG5_129169 All targets in OG5_129169
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) Get druggable targets OG5_129169 All targets in OG5_129169
Schistosoma japonicum ko:K08658 prenyl protein peptidase, putative Get druggable targets OG5_129169 All targets in OG5_129169
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) Get druggable targets OG5_129169 All targets in OG5_129169
Giardia lamblia Hypothetical protein Get druggable targets OG5_129169 All targets in OG5_129169
Schistosoma mansoni family U48 unassigned peptidase (U48 family) Get druggable targets OG5_129169 All targets in OG5_129169
Echinococcus multilocularis CAAX prenyl protease 2 Get druggable targets OG5_129169 All targets in OG5_129169
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2741 0.2741
Trypanosoma cruzi CAAX prenyl protease 2, putative 0.0111 1 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2741 0.2741
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) 0.0111 1 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.2741 0.2741
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0111 1 1
Loa Loa (eye worm) hypothetical protein 0.0111 1 1
Echinococcus granulosus CAAX prenyl protease 2 0.0111 1 0.5
Giardia lamblia Hypothetical protein 0.0111 1 0.5
Echinococcus multilocularis CAAX prenyl protease 2 0.0111 1 0.5
Trypanosoma brucei CAAX amino terminal protease, putative 0.0111 1 0.5
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like 0.0111 1 0.5
Entamoeba histolytica CAAX prenyl protease family 0.0111 1 0.5
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0111 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2741 0.2741
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 0.0111 1 0.5

Activities

Activity type Activity value Assay description Source Reference
AC50 (binding) = 0.2544 uM PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618] ChEMBL. No reference
Potency (functional) 2.5119 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 7.0795 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] 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) 18.526 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Antagonists 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 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) 79.4328 uM PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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
Homo sapiens 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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