Detailed information for compound 522187

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 318.348 | Formula: C15H14N2O4S
  • H donors: 1 H acceptors: 3 LogP: 1.64 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccc(cc1)/C=N/c1ccc(cc1)S(=O)(=O)N
  • InChi: 1S/C15H14N2O4S/c1-21-15(18)12-4-2-11(3-5-12)10-17-13-6-8-14(9-7-13)22(16,19)20/h2-10H,1H3,(H2,16,19,20)/b17-10+
  • InChiKey: YZEOAYHOGOIEAH-LICLKQGHSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens prostaglandin-endoperoxide synthase 2 (prostaglandin G/H synthase and cyclooxygenase) 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
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0142 0 0.5
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0142 0 0.5
Echinococcus granulosus glycogen phosphorylase 0.0328 1 0.5
Entamoeba histolytica glycogen phosphorylase, putative 0.0328 1 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.0328 1 0.5
Echinococcus multilocularis glycogen phosphorylase 0.0328 1 0.5
Onchocerca volvulus Glycogen phosphorylase homolog 0.0328 1 0.5
Echinococcus granulosus glycogen phosphorylase 0.0328 1 0.5
Schistosoma mansoni glycogen phosphorylase 0.0328 1 1
Giardia lamblia Glycogen phosphorylase 0.0328 1 0.5
Loa Loa (eye worm) glycogen phosphorylase 0.0328 1 0.5
Echinococcus multilocularis glycogen phosphorylase 0.0328 1 0.5
Trichomonas vaginalis glycogen phosphorylase, putative 0.0328 1 0.5
Entamoeba histolytica glycogen phosphorylase, putative 0.0328 1 1
Echinococcus multilocularis Glycosyl transferase, family 35 0.0328 1 0.5
Chlamydia trachomatis glycogen phosphorylase 0.0328 1 0.5
Schistosoma mansoni glycogen phosphorylase 0.0328 1 1
Echinococcus granulosus Glycosyl transferase family 35 0.0328 1 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -7.727 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.418 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.224 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.184 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.132 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.128 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.074 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.068 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.013 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (binding) = 2.73 uM Inhibition of COX2 in human whole blood assessed as effect on LPS-stimulated PGE2 production ChEMBL. 18063374
IC50 (binding) = 2.73 uM Inhibition of COX2 in human whole blood assessed as effect on LPS-stimulated PGE2 production ChEMBL. 18063374
IC50 (binding) = 183.5 uM Inhibition of COX1 in human whole blood assessed as effect on A23187-stimulated TxB2 production ChEMBL. 18063374
IC50 (binding) = 183.5 uM Inhibition of COX1 in human whole blood assessed as effect on A23187-stimulated TxB2 production ChEMBL. 18063374
Ratio IC50 (binding) = 67.3 Selectivity for human COX2 over human COX1 by human whole blood assay ChEMBL. 18063374

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.

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