Detailed information for compound 802939

Basic information

Technical information
  • TDR Targets ID: 802939
  • Name: N-(2-chloro-4-methylphenyl)-3-methyl-2-oxo-1- oxaspiro[4.5]dec-3-ene-4-carboxamide
  • MW: 333.809 | Formula: C18H20ClNO3
  • H donors: 1 H acceptors: 2 LogP: 3.74 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(c(c1)Cl)NC(=O)C1=C(C)C(=O)OC21CCCCC2
  • InChi: 1S/C18H20ClNO3/c1-11-6-7-14(13(19)10-11)20-16(21)15-12(2)17(22)23-18(15)8-4-3-5-9-18/h6-7,10H,3-5,8-9H2,1-2H3,(H,20,21)
  • InChiKey: YVOUVRPRATXBFJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(2-chloro-4-methyl-phenyl)-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
  • N-(2-chloro-4-methyl-phenyl)-2-keto-3-methyl-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
  • C533-1297
  • NCGC00109985-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.002 0.0303 1
Trypanosoma brucei unspecified product 0.0019 0.025 0.3938
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0028 0.0634 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2681 0.41
Schistosoma mansoni hypothetical protein 0.0152 0.5875 0.9179
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0028 0.0634 1
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0028 0.0634 0.0845
Plasmodium falciparum GAF domain-related protein, putative 0.002 0.0303 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0028 0.0634 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0019 0.025 0.0148
Loa Loa (eye worm) RNA binding protein 0.0076 0.2681 0.2695
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.025 0.3938
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0028 0.0634 0.0537
Entamoeba histolytica hypothetical protein 0.0036 0.0974 1
Echinococcus multilocularis dna polymerase eta 0.0019 0.025 0.0148
Mycobacterium ulcerans putative regulatory protein 0.002 0.0303 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.1523 0.1435
Toxoplasma gondii hypothetical protein 0.002 0.0303 0.5
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0028 0.0634 1
Echinococcus multilocularis tar DNA binding protein 0.0076 0.2681 0.2605
Mycobacterium ulcerans putative regulatory protein 0.002 0.0303 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0028 0.0634 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.025 0.0154
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0028 0.0634 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.025 0.3938
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.025 0.0148
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0028 0.0634 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2681 0.41
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0028 0.0634 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0028 0.0634 1
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0303 0.1389
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.5875 0.5833
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0028 0.0634 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0028 0.0634 1
Giardia lamblia DINP protein human, muc B family 0.0019 0.025 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.0019 0.025 0.3938
Loa Loa (eye worm) TAR-binding protein 0.0076 0.2681 0.2695
Loa Loa (eye worm) hypothetical protein 0.0242 0.9669 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.1523 0.1484
Brugia malayi RNA binding protein 0.0076 0.2681 0.2605
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.2681 0.2605
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.025 0.3938
Brugia malayi hypothetical protein 0.0036 0.0974 0.088
Entamoeba histolytica hypothetical protein 0.0036 0.0974 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0019 0.025 0.0234
Plasmodium vivax hypothetical protein, conserved 0.002 0.0303 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0028 0.0634 1
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0028 0.0634 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0028 0.0634 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0028 0.0634 1
Schistosoma mansoni hypothetical protein 0.0036 0.0974 0.1386
Brugia malayi TAR-binding protein 0.0076 0.2681 0.2605
Echinococcus granulosus dna polymerase eta 0.0019 0.025 0.0148
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0028 0.0634 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0028 0.0634 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0028 0.0634 1
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.025 0.3938
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0028 0.0634 1
Echinococcus granulosus dna polymerase kappa 0.0019 0.025 0.0148
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0028 0.0634 0.0537
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0028 0.0634 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0028 0.0634 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2681 0.41
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0028 0.0634 1
Schistosoma mansoni hypothetical protein 0.0034 0.0865 0.1213
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0303 0.1389
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0303 0.1389
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.0028 0.0634 0.0537
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.2681 0.2695
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.025 0.3938
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.025 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0028 0.0634 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.025 0.3938
Schistosoma mansoni thyroid hormone receptor 0.0164 0.6392 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0028 0.0634 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.025 0.3938
Echinococcus multilocularis dna polymerase kappa 0.0019 0.025 0.0148
Schistosoma mansoni DNA polymerase eta 0.0019 0.025 0.0234
Loa Loa (eye worm) hypothetical protein 0.0221 0.8812 0.9104
Loa Loa (eye worm) hypothetical protein 0.0034 0.0865 0.0797
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0028 0.0634 0.0845
Loa Loa (eye worm) hypothetical protein 0.0049 0.1523 0.1484
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0028 0.0634 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0028 0.0634 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0019 0.025 0.0148
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0028 0.0634 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2681 0.41
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.025 0.3938
Toxoplasma gondii hypothetical protein 0.002 0.0303 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.025 0.3938
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0019 0.025 0.0154
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.025 0.0148
Toxoplasma gondii hypothetical protein 0.002 0.0303 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0028 0.0634 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0974 0.088
Mycobacterium leprae conserved hypothetical protein 0.002 0.0303 0.5
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.002 0.0303 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0019 0.025 0.0234
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.6392 0.6354
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0028 0.0634 1
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0865 0.0771
Entamoeba histolytica hypothetical protein 0.0036 0.0974 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0028 0.0634 1
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0974 0.1386
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.025 1 1
Echinococcus granulosus tar DNA binding protein 0.0076 0.2681 0.2605
Loa Loa (eye worm) hypothetical protein 0.0028 0.0634 0.0555
Toxoplasma gondii GAF domain-containing protein 0.002 0.0303 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0028 0.0634 1
Mycobacterium tuberculosis Two component sensor histidine kinase DosT 0.002 0.0303 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.1523 0.1435
Schistosoma mansoni thyroid hormone receptor 0.0164 0.6392 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0028 0.0634 1
Trichomonas vaginalis conserved hypothetical protein 0.0028 0.0634 1
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0028 0.0634 1
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0303 0.1389
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.025 0.3938
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0028 0.0634 1
Entamoeba histolytica hypothetical protein 0.0036 0.0974 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.5875 0.5833
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.025 0.3938
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0028 0.0634 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2681 0.41
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0974 0.088
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.025 0.3938
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0028 0.0634 1
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.025 0.3938

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0056 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 5.0119 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) 11.2202 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 125.8925 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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.