Detailed information for compound 1333451

Basic information

Technical information
  • TDR Targets ID: 1333451
  • Name: 2-[3-(3-methoxyphenyl)-7-oxotriazolo[5,4-d]py rimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide
  • MW: 384.389 | Formula: C18H20N6O4
  • H donors: 1 H acceptors: 4 LogP: 0.7 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)n1nnc2c1ncn(c2=O)CC(=O)NCC1CCCO1
  • InChi: 1S/C18H20N6O4/c1-27-13-5-2-4-12(8-13)24-17-16(21-22-24)18(26)23(11-20-17)10-15(25)19-9-14-6-3-7-28-14/h2,4-5,8,11,14H,3,6-7,9-10H2,1H3,(H,19,25)
  • InChiKey: DXOMIXNKOPBQCX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[3-(3-methoxyphenyl)-7-oxo-triazolo[5,4-d]pyrimidin-6-yl]-N-(tetrahydrofuran-2-ylmethyl)acetamide
  • 2-[3-(3-methoxyphenyl)-7-oxo-6-triazolo[5,4-d]pyrimidinyl]-N-(2-tetrahydrofuranylmethyl)acetamide
  • 2-[7-keto-3-(3-methoxyphenyl)triazolo[5,4-d]pyrimidin-6-yl]-N-(tetrahydrofurfuryl)acetamide
  • 2-[3-(3-methoxyphenyl)-7-oxo-[1,2,3]triazolo[5,4-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)ethanamide
  • MLS000102566
  • SMR000016736

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, 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 multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
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 neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
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 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) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
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_132873 All targets in OG5_132873
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
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 steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.5042 0.5042
Schistosoma mansoni hypothetical protein 0.0016 0.0137 0.0451
Loa Loa (eye worm) hypothetical protein 0.0016 0.0137 0.0273
Schistosoma mansoni hypothetical protein 0.0034 0.0467 0.1532
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0137 0.0137
Brugia malayi MH2 domain containing protein 0.0118 0.2001 0.3969
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0857 0.0857
Loa Loa (eye worm) kinesin-like protein KLP2 0.0026 0.033 0.0655
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.2001 0.3969
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0857 0.0857
Loa Loa (eye worm) cytochrome P450 family protein 0.0026 0.0324 0.0643
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0137 0.0137
Echinococcus multilocularis GPCR, family 2 0.0016 0.0137 0.0137
Schistosoma mansoni hypothetical protein 0.0043 0.0643 0.2111
Loa Loa (eye worm) hypothetical protein 0.0034 0.0467 0.0925
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0857 0.17
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0857 0.2814
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.075 0.1488
Echinococcus granulosus GPCR family 2 0.0016 0.0137 0.0137
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0643 0.0643
Echinococcus multilocularis neuropeptide s receptor 0.0558 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.075 0.1488
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0137 0.0137
Toxoplasma gondii kinesin motor domain-containing protein 0.0026 0.033 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0857 0.2814
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0912 0.1809
Entamoeba histolytica hypothetical protein 0.0043 0.0643 1
Entamoeba histolytica hypothetical protein 0.0043 0.0643 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0137 0.0273
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.2001 0.3969
Echinococcus granulosus neuropeptide receptor A26 0.0558 1 1
Echinococcus granulosus kinesin family 1 0.0202 0.3523 0.3523
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0137 0.0137
Schistosoma mansoni hypothetical protein 0.0016 0.0137 0.0451
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.5042 0.5042
Onchocerca volvulus 0.0058 0.0912 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.075 0.1488
Schistosoma mansoni hypothetical protein 0.0058 0.0912 0.2993
Echinococcus multilocularis kinesin family 1 0.0202 0.3523 0.3523
Brugia malayi Kinesin motor domain containing protein 0.0026 0.033 0.0655
Schistosoma mansoni hypothetical protein 0.0016 0.0137 0.0451
Brugia malayi hypothetical protein 0.0043 0.0643 0.1275
Entamoeba histolytica hypothetical protein 0.0043 0.0643 1
Brugia malayi Cytochrome P450 family protein 0.0026 0.0324 0.0643
Loa Loa (eye worm) hypothetical protein 0.0286 0.5042 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0857 0.0857
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0643 0.2111
Echinococcus multilocularis neuropeptide receptor A26 0.0558 1 1
Plasmodium vivax kinesin-5 0.0026 0.033 0.5
Schistosoma mansoni hypothetical protein 0.0016 0.0137 0.0451
Entamoeba histolytica hypothetical protein 0.0043 0.0643 1
Giardia lamblia Kinesin-5 0.0026 0.033 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0857 0.0857
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0467 0.0925
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0857 0.2814
Loa Loa (eye worm) hypothetical protein 0.0049 0.075 0.1488
Schistosoma mansoni hypothetical protein 0.0176 0.3047 1
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0137 0.0273
Schistosoma mansoni survival motor neuron protein 0.0058 0.0912 0.2993
Schistosoma mansoni kinesin eg-5 0.0026 0.033 0.1085
Brugia malayi hypothetical protein 0.0286 0.5042 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0857 0.17
Plasmodium falciparum kinesin-5 0.0026 0.033 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0137 0.0273
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0643 0.0643

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.3078 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 10.4179 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) 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) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 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) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 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

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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