Detailed information for compound 981348

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 383.504 | Formula: C22H25NO3S
  • H donors: 0 H acceptors: 2 LogP: 4.1 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOCCc1cc(n(c1C)c1ccccc1)c1ccc(cc1)S(=O)(=O)C
  • InChi: 1S/C22H25NO3S/c1-4-26-15-14-19-16-22(18-10-12-21(13-11-18)27(3,24)25)23(17(19)2)20-8-6-5-7-9-20/h5-13,16H,4,14-15H2,1-3H3
  • InChiKey: VOSCXHURCBXFON-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus prostaglandin-endoperoxide synthase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0102 0.0604 1
Loa Loa (eye worm) hypothetical protein 0.0286 0.2763 0.2521
Loa Loa (eye worm) isocitrate dehydrogenase 0.0102 0.0604 0.0291
Echinococcus multilocularis GPCR, family 2 0.0286 0.2763 0.6154
Brugia malayi RNA recognition motif domain containing protein 0.0401 0.4112 0.4112
Schistosoma mansoni hypothetical protein 0.0286 0.2763 0.357
Trichomonas vaginalis glutaminase, putative 0.0266 0.253 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0286 0.2763 0.2763
Schistosoma mansoni tar DNA-binding protein 0.0401 0.4112 0.5801
Echinococcus multilocularis tar DNA binding protein 0.0401 0.4112 1
Brugia malayi N-terminal motif family protein 0.0761 0.8335 0.8335
Schistosoma mansoni hypothetical protein 0.0286 0.2763 0.357
Loa Loa (eye worm) glutaminase 0.0266 0.253 0.2281
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0286 0.2763 0.6154
Schistosoma mansoni tar DNA-binding protein 0.0401 0.4112 0.5801
Toxoplasma gondii isocitrate dehydrogenase 0.0102 0.0604 1
Schistosoma mansoni hypothetical protein 0.0617 0.665 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0903 1 1
Schistosoma mansoni glutaminase 0.0266 0.253 0.3186
Brugia malayi Calcitonin receptor-like protein seb-1 0.0903 1 1
Mycobacterium ulcerans glutaminase 0.0266 0.253 0.5
Brugia malayi hypothetical protein 0.0078 0.0322 0.0322
Schistosoma mansoni tar DNA-binding protein 0.0401 0.4112 0.5801
Schistosoma mansoni hypothetical protein 0.0286 0.2763 0.357
Loa Loa (eye worm) TAR-binding protein 0.0401 0.4112 0.3915
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0102 0.0604 1
Loa Loa (eye worm) glutaminase 2 0.0266 0.253 0.2281
Brugia malayi RNA binding protein 0.0401 0.4112 0.4112
Brugia malayi glutaminase DH11.1 0.0266 0.253 0.253
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0102 0.0604 1
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0761 0.8335 0.5
Schistosoma mansoni tar DNA-binding protein 0.0401 0.4112 0.5801
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0102 0.0604 1
Loa Loa (eye worm) hypothetical protein 0.0761 0.8335 0.8279
Brugia malayi Isocitrate dehydrogenase 0.0102 0.0604 0.0604
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0102 0.0604 1
Schistosoma mansoni hypothetical protein 0.0286 0.2763 0.357
Loa Loa (eye worm) hypothetical protein 0.0903 1 1
Brugia malayi TAR-binding protein 0.0401 0.4112 0.4112
Loa Loa (eye worm) hypothetical protein 0.0617 0.665 0.6539
Loa Loa (eye worm) RNA binding protein 0.0401 0.4112 0.3915
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0286 0.2763 0.6154
Echinococcus granulosus tar DNA binding protein 0.0401 0.4112 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0286 0.2763 0.6154
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0102 0.0604 1
Echinococcus granulosus GPCR family 2 0.0286 0.2763 0.6154
Loa Loa (eye worm) latrophilin receptor protein 2 0.0286 0.2763 0.2521
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0102 0.0604 0.5
Brugia malayi isocitrate dehydrogenase 0.0102 0.0604 0.0604
Brugia malayi Latrophilin receptor protein 2 0.0286 0.2763 0.2763
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0401 0.4112 0.3915
Schistosoma mansoni tar DNA-binding protein 0.0401 0.4112 0.5801
Toxoplasma gondii isocitrate dehydrogenase 0.0102 0.0604 1
Brugia malayi latrophilin 2 splice variant baaae 0.0617 0.665 0.665
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0102 0.0604 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0286 0.2763 0.6154

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antinociceptive activity against acetic acid-induced abdominal constriction in Swiss albino mouse assessed as reduction in number of writhes at 20 mg/kg, po ChEMBL. 18598017
Activity (functional) = 11.4 Antinociceptive activity against acetic acid-induced abdominal constriction in Swiss albino mouse assessed as number of writhes at 20 mg/kg, po ChEMBL. 18598017
Activity (functional) = 26.5 Antinociceptive activity against acetic acid-induced abdominal constriction in Swiss albino mouse assessed as number of writhes at 10 mg/kg, po ChEMBL. 18598017
IC50 (binding) = 0.015 uM Inhibition of mouse COX2 in LPS-stimulated mouse J774 cells assessed as PGE2 production by radioimmunoassay ChEMBL. 18598017
IC50 (binding) > 100 uM Inhibition of mouse COX1 in mouse J774 cells assessed as PGE2 production by radioimmunoassay ChEMBL. 18598017

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

1 literature reference was collected for this gene.

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