Detailed information for compound 1353746

Basic information

Technical information
  • TDR Targets ID: 1353746
  • Name: 1-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodi oxin-7-yl)-6-ethylpyrazolo[4,5-e]pyrimidin-4- one
  • MW: 408.838 | Formula: C21H17ClN4O3
  • H donors: 0 H acceptors: 2 LogP: 3.55 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1nc2c(c(=O)n1c1ccc3c(c1)OCCO3)cnn2c1ccc(cc1)Cl
  • InChi: 1S/C21H17ClN4O3/c1-2-19-24-20-16(12-23-26(20)14-5-3-13(22)4-6-14)21(27)25(19)15-7-8-17-18(11-15)29-10-9-28-17/h3-8,11-12H,2,9-10H2,1H3
  • InChiKey: SUMPQDKNNCLXKZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-7-yl)-6-ethyl-pyrazolo[4,5-e]pyrimidin-4-one
  • 1-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-7-yl)-6-ethyl-4-pyrazolo[4,5-e]pyrimidinone
  • 1-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
  • MLS000091942
  • SMR000026466

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid stimulating hormone receptor 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) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.0413 1 1
Brugia malayi Common central domain of tyrosinase family protein 0.0413 1 1
Onchocerca volvulus 0.0413 1 0.5
Loa Loa (eye worm) tyrosinase 1 0.0413 1 1
Loa Loa (eye worm) ShTK domain-containing protein 0.0413 1 1
Schistosoma mansoni tyrosinase precursor 0.0413 1 0.5
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0413 1 1
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0413 1 1
Loa Loa (eye worm) ShTK domain-containing protein 0.0413 1 1
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0413 1 1
Schistosoma mansoni tyrosinase precursor 0.0413 1 0.5
Onchocerca volvulus 0.0413 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0413 1 1
Onchocerca volvulus 0.0413 1 0.5
Onchocerca volvulus 0.0413 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0413 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.0787 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) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 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) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.