Detailed information for compound 1317223

Basic information

Technical information
  • TDR Targets ID: 1317223
  • Name: 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]- N-(4-methylcyclohexyl)-1,2,4-oxadiazole-5-car boxamide
  • MW: 396.282 | Formula: C16H22BrN5O2
  • H donors: 1 H acceptors: 4 LogP: 3.25 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CCC(CC1)NC(=O)c1onc(n1)Cn1nc(c(c1C)Br)C
  • InChi: 1S/C16H22BrN5O2/c1-9-4-6-12(7-5-9)18-15(23)16-19-13(21-24-16)8-22-11(3)14(17)10(2)20-22/h9,12H,4-8H2,1-3H3,(H,18,23)
  • InChiKey: QRBCOXHKCXBEEQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-N-(4-methylcyclohexyl)-1,2,4-oxadiazole-5-carboxamide
  • 3-[(4-bromo-3,5-dimethyl-1-pyrazolyl)methyl]-N-(4-methylcyclohexyl)-1,2,4-oxadiazole-5-carboxamide
  • A3855/0163720
  • ZINC04727251

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Mus musculus GLI-Kruppel family member GLI1 Starlite/ChEMBL No references
Mus musculus wingless-type MMTV integration site family, member 3A Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) zinc finger protein Get druggable targets OG5_130785 All targets in OG5_130785
Brugia malayi Zinc finger, C2H2 type family protein Get druggable targets OG5_130785 All targets in OG5_130785
Echinococcus multilocularis zinc finger transcription factor gli2 Get druggable targets OG5_130785 All targets in OG5_130785
Echinococcus granulosus zinc finger transcription factor gli2 Get druggable targets OG5_130785 All targets in OG5_130785
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Brugia malayi Wnt-2 protein precursor wingless-type MMTV integration site family, member 3A 352 aa 355 aa 39.7 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis zinc finger transcription factor gli2 0.0373 1 1
Echinococcus granulosus zinc finger transcription factor gli2 0.0373 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1161 0.1161
Loa Loa (eye worm) zinc finger protein 0.0373 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1161 0.1161
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1161 0.1161
Schistosoma mansoni hypothetical protein 0.0041 0.0624 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0624 0.0624
Loa Loa (eye worm) hypothetical protein 0.006 0.1161 0.1161
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0624 0.0624

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 4.35 uM PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 8.59 uM PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.1 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.3753 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) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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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