Detailed information for compound 2152020

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 428 | Formula: C17H14Cl2N2O5S
  • H donors: 2 H acceptors: 3 LogP: 3.39 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 0
  • SMILES: COC1Oc2c(Cl)cc(cc2C(=O)/C/1=C\Nc1ccccc1S(=O)(=O)N)Cl
  • InChi: InChI=1S/C17H14Cl2N2O5S/c1-25-17-11(8-21-13-4-2-3-5-14(13)27(20,23)24)15(22)10-6-9(18)7-12(19)16(10)26-17/h2-8,17,21H,1H3,(H2,20,23,24)/b11-8+
  • InChiKey: MHCMIDALKUWNCA-DHZHZOJOSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 5'-nucleotidase, ecto (CD73) References
Bos taurus Intestinal alkaline phosphatase References
Rattus norvegicus 5'-nucleotidase References
Bos taurus Alkaline phosphatase, tissue-nonspecific isozyme References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni 23-cyclic-nucleotide 2-phosphodiesterase Get druggable targets OG5_127246 All targets in OG5_127246
Echinococcus multilocularis intestinal type alkaline phosphatase 1 Get druggable targets OG5_126976 All targets in OG5_126976
Echinococcus multilocularis alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Schistosoma mansoni hypothetical protein Get druggable targets OG5_126976 All targets in OG5_126976
Candida albicans vacuolar alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Echinococcus granulosus intestinal type alkaline phosphatase 1 Get druggable targets OG5_126976 All targets in OG5_126976
Echinococcus granulosus alkaline phosphatase intestinal gene 2 Get druggable targets OG5_126976 All targets in OG5_126976
Toxoplasma gondii 5'-nucleotidase, C-terminal domain-containing protein Get druggable targets OG5_127246 All targets in OG5_127246
Echinococcus multilocularis intestinal type alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Schistosoma mansoni 23-cyclic-nucleotide 2-phosphodiesterase Get druggable targets OG5_127246 All targets in OG5_127246
Candida albicans vacuolar alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Schistosoma mansoni alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Cryptosporidium parvum nucleotidase (5-nucleotidase/2-cyclic phosphodiesterase) of the calcineurin superfamily Get druggable targets OG5_127246 All targets in OG5_127246
Cryptosporidium hominis RIKEN cDNA 4933425L06 Get druggable targets OG5_127246 All targets in OG5_127246
Schistosoma japonicum Alkaline phosphatase, tissue-nonspecific isozyme precursor, putative Get druggable targets OG5_126976 All targets in OG5_126976
Neospora caninum 5-Nucleotidase domain protein (Precursor), related Get druggable targets OG5_127246 All targets in OG5_127246
Candida albicans alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Treponema pallidum 5'-nucleotidase (ushA) Get druggable targets OG5_127246 All targets in OG5_127246
Candida albicans alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Schistosoma mansoni alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Schistosoma japonicum ko:K01081 5'-nucleotidase [EC3.1.3.5], putative Get druggable targets OG5_127246 All targets in OG5_127246
Echinococcus granulosus alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Echinococcus multilocularis alkaline phosphatase, intestinal, gene 2 Get druggable targets OG5_126976 All targets in OG5_126976
Schistosoma japonicum ko:K01077 alkaline phosphatase [EC3.1.3.1], putative Get druggable targets OG5_126976 All targets in OG5_126976
Echinococcus granulosus intestinal type alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976

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
Echinococcus granulosus alkaline phosphatase 0.0393 1 0.5
Echinococcus multilocularis alkaline phosphatase 0.0393 1 0.5
Echinococcus multilocularis intestinal type alkaline phosphatase 0.0393 1 0.5
Schistosoma mansoni 23-cyclic-nucleotide 2-phosphodiesterase 0.0335 0.7728 0.693
Schistosoma mansoni 23-cyclic-nucleotide 2-phosphodiesterase 0.0334 0.769 0.6879
Echinococcus multilocularis alkaline phosphatase, intestinal, gene 2 0.0393 1 0.5
Echinococcus granulosus intestinal type alkaline phosphatase 1 0.0393 1 0.5
Echinococcus granulosus alkaline phosphatase intestinal gene 2 0.0393 1 0.5
Treponema pallidum 5'-nucleotidase (ushA) 0.0335 0.7728 0.5
Toxoplasma gondii 5'-nucleotidase, C-terminal domain-containing protein 0.0335 0.7728 1
Schistosoma mansoni alkaline phosphatase 0.0393 1 1
Schistosoma mansoni alkaline phosphatase 0.0393 1 1
Echinococcus multilocularis intestinal type alkaline phosphatase 1 0.0393 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.88 uM Inhibition of human Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins ChEMBL. 27054295
IC50 (binding) = 1.84 uM Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins ChEMBL. 27054295
IC50 (binding) = 5.36 uM Inhibition of bovine tissue non-specific alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay ChEMBL. 27054295
IC50 (binding) = 9.87 uM Inhibition of calf intestinal alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay ChEMBL. 27054295
Ki (binding) = 0.042 uM Inhibition of human Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins ChEMBL. 27054295
Ki (binding) = 0.087 uM Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins ChEMBL. 27054295
Ki (binding) = 2.28 uM Inhibition of bovine tissue non-specific alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay ChEMBL. 27054295
Ki (binding) = 4.21 uM Inhibition of calf intestinal alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay ChEMBL. 27054295

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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