Detailed information for compound 1972841

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 462.841 | Formula: C21H20ClF5N2O2
  • H donors: 1 H acceptors: 2 LogP: 5.28 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1Cl)C(=O)NCC1(CCC(CC1)(F)F)c1ccc(nc1)C(F)(F)F
  • InChi: 1S/C21H20ClF5N2O2/c1-31-15-4-2-3-14(17(15)22)18(30)29-12-19(7-9-20(23,24)10-8-19)13-5-6-16(28-11-13)21(25,26)27/h2-6,11H,7-10,12H2,1H3,(H,29,30)
  • InChiKey: OPHNOSLOPXXLBN-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
Homo sapiens purinergic receptor P2X, ligand-gated ion channel, 7 Starlite/ChEMBL No 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
Leishmania major guanosine monophosphate reductase 0.0184 1 0.5
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0184 1 1
Trypanosoma cruzi GMP reductase 0.0184 1 0.5
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0173 0.8931 0.5
Leishmania major inosine-5-monophosphate dehydrogenase 0.0184 1 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0184 1 0.5
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0184 1 1
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0184 1 1
Toxoplasma gondii IMP dehydrogenas 0.0184 1 0.5
Trypanosoma cruzi GMP reductase 0.0184 1 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0184 1 0.5
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0184 1 0.5
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0184 1 0.5
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0184 1 1
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0173 0.8931 0.8869
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0173 0.8931 0.5
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0184 1 1
Trypanosoma brucei GMP reductase 0.0184 1 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0184 1 0.5
Loa Loa (eye worm) IMP dehydrogenase 1 0.0184 1 0.5
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.0097 0.145 0.0954
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0184 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.1 nM BindingDB_Patents: Binding Assay. Fluorescent Imaging Plate Reader (FLIPR) assay: Briefly, 293-human or mouse P2X7 stable cells were incubated in sucrose buffer, pH 7.4 [KCl (5 mM), NaH2PO4.2H2O (9.6 mM), HEPES (25 mM), sucrose (280 mM), glucose (5 mM), CaCl2 (0.5 mM), and probenecid (0.1425 g in 3 mL 1N NaOH was added for 500 mL solution)] in 384-well plates.293-rat P2X7 stable cells were incubated in HHPB (pH 7.4) [consisting of Hank's BSS (1×); HEPES (pH 7.4) (20 mM) (Sigma); probenecid (0.710g/5 mL 1N NaOH) (Sigma); and BSA (0.05%) (Roche) which was added after the pH had been adjusted] in 384-well plates. Fluo-4 NW dye mix (Molecular Probes, Inc., Eugene, Oreg., USA) was prepared in buffer (see manufacturer's instructions). Cell plates were removed from the 37° C. incubator, the media discarded and then 30 µL of dye was added to each well. Plates were placed in the 37° C., non-CO2 incubator for 30 minutes and then room temperature for 30 minutes. 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.

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