Detailed information for compound 1472064

Basic information

Technical information
  • TDR Targets ID: 1472064
  • Name: N-[2-(4-tert-butylphenoxy)ethyl]-2H-1,2,4-tri azole-3-carboxamide
  • MW: 288.345 | Formula: C15H20N4O2
  • H donors: 2 H acceptors: 3 LogP: 2.94 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1n[nH]cn1)NCCOc1ccc(cc1)C(C)(C)C
  • InChi: 1S/C15H20N4O2/c1-15(2,3)11-4-6-12(7-5-11)21-9-8-16-14(20)13-17-10-18-19-13/h4-7,10H,8-9H2,1-3H3,(H,16,20)(H,17,18,19)
  • InChiKey: BSBGPAHWSKBVNF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • ST066935
  • MLS000120955
  • SMR000118359
  • 1H-[1,2,4]Triazole-3-carboxylic acid [2-(4-tert-butyl-phenoxy)-ethyl]-amide
  • BAS 03592757
  • ZINC04558138

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens core-binding factor, beta subunit No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens runt-related transcription factor 1 Starlite/ChEMBL No references
Homo sapiens arachidonate 15-lipoxygenase, type B Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133916 All targets in OG5_133916
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
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
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 guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133916 All targets in OG5_133916
Echinococcus multilocularis arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
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_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi hypothetical protein Get druggable targets OG5_133916 All targets in OG5_133916
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 japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative Get druggable targets OG5_127482 All targets in OG5_127482
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Onchocerca volvulus Get druggable targets OG5_133916 All targets in OG5_133916
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
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 %
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 %
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 PHD-finger family protein 0.003 0.0123 0.0123
Brugia malayi DOMON domain containing protein 0.0051 0.0529 0.0529
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0142 0.2321 0.4907
Loa Loa (eye worm) hypothetical protein 0.0101 0.1511 0.1511
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0266 0.473 0.473
Brugia malayi DOMON domain containing protein 0.0051 0.0529 0.0529
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0081 0.1116 0.236
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0092 0.1338 0.2829
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0135 0.2171 0.2171
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0615 0.0615
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0383 0.081
Echinococcus granulosus nuclear factor of activated T cells 5 0.0081 0.1116 0.236
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0615 0.0656
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.0945 0.1998
Brugia malayi DOMON domain containing protein 0.0051 0.0529 0.0529
Onchocerca volvulus 0.0101 0.1511 0.1511
Schistosoma mansoni jun-related protein 0.0075 0.1 0.1067
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0067 0.0141
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0266 0.473 0.473
Loa Loa (eye worm) ShTK domain-containing protein 0.0101 0.1511 0.1511
Plasmodium vivax multidomain scavenger receptor, putative 0.0024 0 0.5
Schistosoma mansoni lipoxygenase 0.0142 0.2321 0.2477
Schistosoma mansoni hypothetical protein 0.0075 0.1 0.1067
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0101 0.1511 0.1511
Schistosoma mansoni hypothetical protein 0.0205 0.3538 0.3775
Schistosoma mansoni hypothetical protein 0.0205 0.3538 0.3775
Loa Loa (eye worm) hypothetical protein 0.0266 0.473 0.473
Schistosoma mansoni bromodomain containing protein 0.0076 0.1029 0.1098
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0615 0.0615
Onchocerca volvulus 0.0062 0.0747 0.0747
Schistosoma mansoni dopamine-beta-monooxygenase 0.0503 0.9371 1
Loa Loa (eye worm) hypothetical protein 0.0535 1 1
Onchocerca volvulus 0.0072 0.0951 0.0951
Loa Loa (eye worm) hypothetical protein 0.0266 0.473 0.473
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0615 0.13
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0092 0.1338 0.2829
Loa Loa (eye worm) hypothetical protein 0.0046 0.0441 0.0441
Loa Loa (eye worm) hypothetical protein 0.0101 0.1511 0.1511
Brugia malayi Common central domain of tyrosinase family protein 0.0101 0.1511 0.1511
Loa Loa (eye worm) hypothetical protein 0.0535 1 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0539 0.0539
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.0101 0.1511 0.1511
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0615 0.13
Loa Loa (eye worm) runx1 0.0067 0.0847 0.0847
Onchocerca volvulus 0.0062 0.0747 0.0747
Schistosoma mansoni tyrosinase precursor 0.0101 0.1511 0.1612
Loa Loa (eye worm) hypothetical protein 0.0049 0.0497 0.0497
Schistosoma mansoni peptidylglycine monooxygenase 0.0266 0.473 0.5047
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0383 0.081
Brugia malayi Bromodomain containing protein 0.0091 0.1306 0.1306
Onchocerca volvulus 0.0101 0.1511 0.1511
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0615 0.13
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.0945 0.1998
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0022 0.0022
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0615 0.0656
Echinococcus multilocularis jun protein 0.0092 0.1338 0.2829
Loa Loa (eye worm) DOMON domain-containing protein 0.0051 0.0529 0.0529
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0101 0.1511 0.1511
Onchocerca volvulus 0.0101 0.1511 0.1511
Echinococcus multilocularis subfamily M14A unassigned peptidase 0.0062 0.0747 0.158
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0067 0.0071
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0266 0.473 1
Brugia malayi Bromodomain containing protein 0.0046 0.0439 0.0439
Onchocerca volvulus 0.0051 0.0529 0.0529
Plasmodium falciparum LCCL domain-containing protein 0.0024 0 0.5
Loa Loa (eye worm) ShTK domain-containing protein 0.0101 0.1511 0.1511
Echinococcus granulosus geminin 0.0205 0.3538 0.748
Schistosoma mansoni hypothetical protein 0.0025 0.0022 0.0023
Loa Loa (eye worm) hypothetical protein 0.0052 0.0542 0.0542
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0615 0.13
Brugia malayi ShTK domain containing protein 0.0101 0.1511 0.1511
Brugia malayi bZIP transcription factor family protein 0.0092 0.1338 0.1338
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0067 0.0141
Echinococcus multilocularis Protein lozenge 0.0067 0.0847 0.1791
Onchocerca volvulus Subfamily M14A unassigned peptidase homolog 0.0062 0.0747 0.0747
Onchocerca volvulus 0.0062 0.0747 0.0747
Echinococcus granulosus subfamily M14A unassigned peptidase 0.0062 0.0747 0.158
Echinococcus multilocularis geminin 0.0205 0.3538 0.748
Loa Loa (eye worm) DOMON domain-containing protein 0.0051 0.0529 0.0529
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0266 0.473 0.5047
Echinococcus granulosus jun protein 0.0092 0.1338 0.2829
Loa Loa (eye worm) tyrosinase 1 0.0101 0.1511 0.1511
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0131 0.2093 0.2093
Onchocerca volvulus 0.0051 0.0529 0.0529
Schistosoma mansoni tyrosinase precursor 0.0101 0.1511 0.1612
Brugia malayi hypothetical protein 0.0072 0.0951 0.0951
Loa Loa (eye worm) DOMON domain-containing protein 0.0051 0.0529 0.0529
Schistosoma mansoni subfamily M14A unassigned peptidase (M14 family) 0.0062 0.0747 0.0798
Schistosoma mansoni lipoxygenase 0.01 0.1482 0.1582
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0101 0.1511 0.1511
Onchocerca volvulus 0.0535 1 1
Schistosoma mansoni lozenge 0.0067 0.0847 0.0904
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0142 0.2321 0.4907
Loa Loa (eye worm) hypothetical protein 0.009 0.1289 0.1289
Loa Loa (eye worm) hypothetical protein 0.0085 0.1205 0.1205
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0266 0.473 1
Onchocerca volvulus 0.0101 0.1511 0.1511
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0615 0.0656
Onchocerca volvulus 0.0062 0.0747 0.0747

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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) 12.5893 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO-2 (15-human lipoxygenase 2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2312, AID2537, AID2702] ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 14.1254 uM PUBCHEM_BIOASSAY: qHTS Assay for Compounds Blocking the Interaction Between CBF-beta and RUNX1 for the Treatment of Acute Myeloid Leukemia. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1484, AID504370, AID504374, AID504375] ChEMBL. No reference
Potency (functional) 18.3564 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) 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 for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 26.8545 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (binding) = 31.6228 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) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 95.2834 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 112.2018 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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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