Detailed information for compound 1406824

Basic information

Technical information
  • TDR Targets ID: 1406824
  • Name: 1-(2-fluorophenyl)-4-[(3-phenyl-1,2,4-oxadiaz ol-5-yl)methyl]piperazine
  • MW: 338.379 | Formula: C19H19FN4O
  • H donors: 0 H acceptors: 2 LogP: 3.37 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccccc1N1CCN(CC1)Cc1onc(n1)c1ccccc1
  • InChi: 1S/C19H19FN4O/c20-16-8-4-5-9-17(16)24-12-10-23(11-13-24)14-18-21-19(22-25-18)15-6-2-1-3-7-15/h1-9H,10-14H2
  • InChiKey: ODVXDUNREJZHIG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • MLS000064764
  • SMR000077610
  • STK151247

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens caspase 7, apoptosis-related cysteine peptidase Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens caspase 1, apoptosis-related cysteine peptidase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus caspase 3 Get druggable targets OG5_130238 All targets in OG5_130238
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni caspase-3 (C14 family) Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus multilocularis caspase 3 Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus granulosus caspase Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase Get druggable targets OG5_130238 All targets in OG5_130238
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K04397 caspase 7, apoptosis-related cysteine protease, putative Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma mansoni caspase-7 (C14 family) Get druggable targets OG5_130238 All targets in OG5_130238
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 caspase 3, apoptosis cysteine peptidase Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus multilocularis caspase Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, 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 granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K02187 caspase 3, apoptosis-related cysteine protease, putative Get druggable targets OG5_130238 All targets in OG5_130238
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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Brugia malayi Cell death protein 3 precursor caspase 7, apoptosis-related cysteine peptidase 303 aa 256 aa 37.1 %
Echinococcus granulosus caspase 8 caspase 1, apoptosis-related cysteine peptidase 383 aa 312 aa 26.6 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.13 0.1075
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0053 0.1194 0.2918
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.1194 0.5
Echinococcus granulosus caspase 0.0141 0.6308 0.6213
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.2538 0.6203
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0251 0.0251
Trypanosoma brucei metacaspase 5, putative 0.0053 0.1194 0.5
Echinococcus multilocularis tar DNA binding protein 0.0076 0.2538 0.2345
Entamoeba histolytica hypothetical protein 0.0037 0.0251 0.5
Brugia malayi Cell death protein 3 precursor 0.0103 0.4091 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.1194 0.5
Entamoeba histolytica hypothetical protein 0.0037 0.0251 0.5
Brugia malayi RNA binding protein 0.0076 0.2538 0.6203
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2538 0.2538
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0053 0.1194 0.5
Leishmania major metacaspase, putative 0.0053 0.1194 0.5
Brugia malayi TAR-binding protein 0.0076 0.2538 0.6203
Loa Loa (eye worm) hypothetical protein 0.0048 0.0887 0.2169
Trypanosoma brucei metacaspase 0.0053 0.1194 0.5
Echinococcus granulosus apoptotic protease activating factor 1 0.005 0.098 0.0747
Loa Loa (eye worm) hypothetical protein 0.0103 0.4091 1
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.1194 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2538 0.2538
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.13 0.3177
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.13 0.13
Loa Loa (eye worm) TAR-binding protein 0.0076 0.2538 0.6203
Echinococcus multilocularis caspase 2 0.0103 0.4091 0.3939
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2538 0.2538
Schistosoma mansoni hypothetical protein 0.0037 0.0251 0.0251
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.1194 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.1194 0.5
Echinococcus granulosus caspase 8 0.0053 0.1194 0.0967
Entamoeba histolytica hypothetical protein 0.0037 0.0251 0.5
Trypanosoma cruzi metacaspase, putative 0.0053 0.1194 0.5
Trypanosoma cruzi metacaspase, putative 0.0053 0.1194 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.1194 0.5
Echinococcus granulosus tar DNA binding protein 0.0076 0.2538 0.2345
Echinococcus multilocularis caspase 0.0141 0.6308 0.6213
Schistosoma mansoni caspase-3 (C14 family) 0.0141 0.6308 0.6308
Entamoeba histolytica hypothetical protein 0.0037 0.0251 0.5
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0141 0.6308 0.6213
Trypanosoma brucei metacaspase MCA3 0.0053 0.1194 0.5
Plasmodium falciparum metacaspase-like protein 0.0053 0.1194 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.13 0.13
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.1194 0.5
Brugia malayi hypothetical protein 0.005 0.098 0.2396
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.13 0.1075
Echinococcus multilocularis caspase 3 0.0088 0.3197 0.3022
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0887 0.2169
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.1194 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.1194 0.2918
Schistosoma mansoni caspase-7 (C14 family) 0.0141 0.6308 0.6308
Brugia malayi hypothetical protein 0.0037 0.0251 0.0615
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.13 0.13
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0887 0.2169
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0053 0.1194 0.5
Echinococcus granulosus caspase 3 0.0088 0.3197 0.3022
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.2538 0.6203
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0887 0.2169
Trypanosoma brucei Metacaspase-4 0.0053 0.1194 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.1194 0.5
Echinococcus multilocularis caspase 8 0.0053 0.1194 0.0967
Plasmodium falciparum metacaspase 1 0.0053 0.1194 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.13 0.1075
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.13 0.3177
Plasmodium vivax hypothetical protein, conserved 0.0053 0.1194 0.5
Onchocerca volvulus Cell death protein 3 homolog 0.0103 0.4091 1
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0053 0.1194 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.1194 0.5
Trypanosoma cruzi metacaspase 5, putative 0.0053 0.1194 0.5
Trypanosoma brucei metacaspase MCA2 0.0053 0.1194 0.5
Echinococcus granulosus caspase 2 0.0103 0.4091 0.3939
Trypanosoma cruzi metacaspase, putative 0.0053 0.1194 0.5
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0053 0.1194 0.1194
Plasmodium vivax metacaspase 1, putative 0.0053 0.1194 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.1194 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2538 0.2538
Schistosoma mansoni hypothetical protein 0.005 0.098 0.098
Trypanosoma cruzi metacaspase, putative 0.0053 0.1194 0.5
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0141 0.6308 0.6213
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2538 0.2538
Trypanosoma cruzi metacaspase 5, putative 0.0053 0.1194 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.1194 0.5
Schistosoma mansoni caspase-7 (C14 family) 0.0103 0.4091 0.4091
Loa Loa (eye worm) hypothetical protein 0.005 0.098 0.2396
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.1194 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.1194 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.1194 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.13 0.1075
Loa Loa (eye worm) RNA binding protein 0.0076 0.2538 0.6203
Echinococcus multilocularis apoptotic protease activating factor 1 0.005 0.098 0.0747

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.2387 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 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) 6.5131 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 89.1251 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

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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