Detailed information for compound 1375758

Basic information

Technical information
  • TDR Targets ID: 1375758
  • Name: (3-amino-4,4,6,6-tetramethyl-7H-[1,2]oxazolo[ 4,3-c]pyridin-5-yl) thiophene-2-carboxylate
  • MW: 321.395 | Formula: C15H19N3O3S
  • H donors: 1 H acceptors: 2 LogP: 2.89 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cccs1)ON1C(C)(C)Cc2c(C1(C)C)c(N)on2
  • InChi: 1S/C15H19N3O3S/c1-14(2)8-9-11(12(16)20-17-9)15(3,4)18(14)21-13(19)10-6-5-7-22-10/h5-7H,8,16H2,1-4H3
  • InChiKey: OLVHUTRLFCFNFN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3-amino-4,4,6,6-tetramethyl-7H-isoxazolo[4,3-c]pyridin-5-yl) thiophene-2-carboxylate
  • 2-thiophenecarboxylic acid (3-amino-4,4,6,6-tetramethyl-7H-isoxazolo[4,3-c]pyridin-5-yl) ester
  • thiophene-2-carboxylic acid (3-amino-4,4,6,6-tetramethyl-7H-isoxazolo[4,3-c]pyridin-5-yl) ester
  • 4,4,6,6-tetramethyl-5-[(thien-2-ylcarbonyl)oxy]-4,5,6,7-tetrahydroisoxazolo[4,3-c]pyridin-3-amine
  • MLS000085963
  • SMR000021292
  • ZINC01075358
  • A3108/0131636

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0286 1
Echinococcus multilocularis serotonin receptor 0.0154 0.1876 0.1846
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0286 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0042 0.0286 0.5
Loa Loa (eye worm) HMG box family protein 0.0064 0.0594 0.1173
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0286 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0042 0.0286 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0286 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0042 0.0286 0.5
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0021 0 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0042 0.0286 0.5
Echinococcus granulosus pangolin 0.0064 0.0594 0.0466
Loa Loa (eye worm) hypothetical protein 0.0032 0.0143 0.0022
Echinococcus multilocularis T cell transcription factor 4 long C terminal 0.0064 0.0594 0.0487
Leishmania major DNA polymerase kappa, putative 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0154 0.1876 0.4445
Onchocerca volvulus Cirhin homolog 0.0094 0.1029 1
Loa Loa (eye worm) hypothetical protein 0.0154 0.1876 0.4445
Trypanosoma brucei DNA polymerase IV, putative 0.0042 0.0286 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0286 1
Trypanosoma brucei unspecified product 0.0035 0.0192 0.67
Echinococcus granulosus T cell transcription factor 4 long C terminal 0.0064 0.0594 0.0466
Brugia malayi Armadillo/beta-catenin-like repeat family protein 0.0095 0.1038 0.2307
Trypanosoma brucei DNA polymerase IV, putative 0.0042 0.0286 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0286 1
Mycobacterium ulcerans DNA polymerase IV 0.0042 0.0286 0.5
Echinococcus granulosus dna polymerase kappa 0.0042 0.0286 0.0153
Echinococcus multilocularis dna polymerase kappa 0.0042 0.0286 0.016
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0286 1
Echinococcus granulosus biogenic amine 5HT receptor 0.0154 0.1876 0.1765
Trypanosoma cruzi DNA polymerase kappa, putative 0.0042 0.0286 0.5
Brugia malayi HMG box family protein 0.0064 0.0594 0.1173
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.0143 0.5008
Echinococcus multilocularis beta catenin 0.0095 0.1038 0.0958
Schistosoma mansoni beta-catenin 0.0095 0.1038 0.3199
Echinococcus multilocularis protein pangolin J 0.0064 0.0594 0.0487
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0021 0 0.5
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0309 0.4051 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0286 1
Brugia malayi polk-prov protein 0.0032 0.0143 0.0022
Echinococcus multilocularis conserved hypothetical protein 0.07 0.9564 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0286 1
Giardia lamblia DINP protein human, muc B family 0.0021 0 0.5
Echinococcus multilocularis serotonin receptor 0.0154 0.1876 0.1846
Trichomonas vaginalis DNA polymerase eta, putative 0.0042 0.0286 0.5
Echinococcus granulosus beta catenin 0.0095 0.1038 0.0916
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.0143 0.5008
Trypanosoma brucei DNA polymerase IV, putative 0.0035 0.0192 0.67
Schistosoma mansoni pangolin 0.0064 0.0594 0.1626
Schistosoma mansoni biogenic amine (5HT) receptor 0.0154 0.1876 0.6163
Brugia malayi follicle stimulating hormone receptor 0.0309 0.4051 1
Schistosoma mansoni hypothetical protein 0.0231 0.2959 1
Loa Loa (eye worm) HMP-2 protein 0.0095 0.1038 0.2307
Echinococcus granulosus hypothetical protein 0.0294 0.3846 0.3762
Trypanosoma cruzi DNA polymerase kappa, putative 0.0042 0.0286 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 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) 18.526 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) 84.9214 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) 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

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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