Detailed information for compound 437331

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 502.453 | Formula: C21H12F6N2O2S2
  • H donors: 1 H acceptors: 2 LogP: 4.32 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)Nc1c(=O)n(c2c1ssc2)Cc1ccccc1
  • InChi: 1S/C21H12F6N2O2S2/c22-20(23,24)13-6-12(7-14(8-13)21(25,26)27)18(30)28-16-17-15(10-32-33-17)29(19(16)31)9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,28,30)
  • InChiKey: DIQIYICWEMVPAQ-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Toxoplasma gondii ribonucleoside-diphosphate reductase large chain 0.021 1 1
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit alpha 0.0194 0.8969 0.5
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.021 1 1
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) 0.0194 0.8969 0.5
Mycobacterium tuberculosis Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase) 0.007 0.0683 0.0283
Trichomonas vaginalis ribonucleoside-diphosphate reductase alpha chain, putative 0.0194 0.8969 0.5
Echinococcus granulosus ribonucleoside diphosphate reductase large 0.021 1 1
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha 0.021 1 1
Trypanosoma cruzi ribonucleoside-diphosphate reductase small chain, putative 0.0066 0.0441 0.0441
Echinococcus multilocularis ribonucleoside diphosphate reductase large 0.021 1 1
Plasmodium vivax ribonucleoside-diphosphate reductase large chain, putative 0.021 1 1
Plasmodium falciparum ribonucleoside-diphosphate reductase large subunit, putative 0.021 1 1
Leishmania major ribonucleoside-diphosphate reductase large chain, putative 0.021 1 1
Loa Loa (eye worm) ribonucleoside-diphosphate reductase large subunit 0.021 1 1
Schistosoma mansoni ribonucleoside-diphosphate reductase alpha subunit 0.021 1 1
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha 0.021 1 1
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha 0.0194 0.8969 1
Trypanosoma cruzi ribonucleoside-diphosphate reductase small chain, putative 0.0066 0.0441 0.0441
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) 0.0194 0.8969 1
Trypanosoma brucei ribonucleoside-diphosphate reductase large chain 0.021 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Induction of apoptosis in human endothelial cells by annexin V apoptosis assay ChEMBL. 17467996
Activity (functional) 0 Induction of apoptosis in human H460 cells by annexin V apoptosis assay ChEMBL. 17467996
Activity (functional) 0 Induction of apoptosis in human LCC6 cells by annexin V apoptosis assay ChEMBL. 17467996
IC50 (functional) = 706 nM Cytotoxicity against human H460 cells after 48 hrs by MTT assay ChEMBL. 17467996
IC50 (functional) = 706 nM Cytotoxicity against human H460 cells after 48 hrs by MTT assay ChEMBL. 17467996
IC50 (functional) = 1180 nM Cytotoxicity against human LCC6 cells after 48 hrs by MTT assay ChEMBL. 17467996

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 17467996

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

No external resources registered 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.