Detailed information for compound 1987116

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 412.509 | Formula: C20H24N6O2S
  • H donors: 1 H acceptors: 4 LogP: 2.61 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H]1COCCN1c1cc(nc(n1)c1ccnc2c1cc[nH]2)C1(CC1)[S@](=O)(=N)C
  • InChi: 1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)17-11-16(20(5-6-20)29(2,21)27)24-19(25-17)15-4-8-23-18-14(15)3-7-22-18/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,22,23)/t13-,29+/m1/s1
  • InChiKey: OHUHVTCQTUDPIJ-MUWSIPGASA-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 ATR serine/threonine kinase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_128386 All targets in OG5_128386
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_128386 All targets in OG5_128386
Leishmania braziliensis phosphatidylinositol 3-related kinase, putative Get druggable targets OG5_128386 All targets in OG5_128386
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_128386 All targets in OG5_128386
Candida albicans potential phosphatidylinositol kinase similar to S. cerevisiae MEC1 (YBR136W) involved in DNA repair and recombination Get druggable targets OG5_128386 All targets in OG5_128386
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase Get druggable targets OG5_128386 All targets in OG5_128386
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative Get druggable targets OG5_128386 All targets in OG5_128386
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family Get druggable targets OG5_128386 All targets in OG5_128386
Loa Loa (eye worm) phosphatidylinositol 3 Get druggable targets OG5_128386 All targets in OG5_128386
Schistosoma japonicum Serine/threonine-protein kinase ATR, putative Get druggable targets OG5_128386 All targets in OG5_128386
Neospora caninum phosphatidylinositol 3- and 4-kinase domain- containing protein, putative Get druggable targets OG5_128386 All targets in OG5_128386
Schistosoma japonicum ko:K06640 ataxia telangiectasia and Rad3 related, putative Get druggable targets OG5_128386 All targets in OG5_128386
Cryptosporidium parvum FRP1 like protein involved in DNA repair with a FAT domain and a phosphatidylinositol kinase domain at the C-terminus Get druggable targets OG5_128386 All targets in OG5_128386
Candida albicans potential phosphatidylinositol kinase similar to S. cerevisiae MEC1 (YBR136W) involved in DNA repair and recombination Get druggable targets OG5_128386 All targets in OG5_128386
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128386 All targets in OG5_128386
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128386 All targets in OG5_128386
Schistosoma japonicum Serine/threonine-protein kinase atr, putative Get druggable targets OG5_128386 All targets in OG5_128386
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative Get druggable targets OG5_128386 All targets in OG5_128386
Babesia bovis phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_128386 All targets in OG5_128386
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase Get druggable targets OG5_128386 All targets in OG5_128386
Cryptosporidium hominis ataxia telangiectasia and Rad3-related protein Get druggable targets OG5_128386 All targets in OG5_128386
Leishmania infantum phosphatidylinositol 3-related kinase, putative Get druggable targets OG5_128386 All targets in OG5_128386
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase Get druggable targets OG5_128386 All targets in OG5_128386
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_128386 All targets in OG5_128386
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_128386 All targets in OG5_128386
Trypanosoma brucei gambiense phosphatidylinositol 3-related kinase, putative Get druggable targets OG5_128386 All targets in OG5_128386
Leishmania major phosphatidylinositol 3-related kinase, putative Get druggable targets OG5_128386 All targets in OG5_128386
Leishmania donovani phosphatidylinositol 3-related kinase, putative Get druggable targets OG5_128386 All targets in OG5_128386
Leishmania mexicana phosphatidylinositol 3-related kinase, putative Get druggable targets OG5_128386 All targets in OG5_128386
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128386 All targets in OG5_128386
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative Get druggable targets OG5_128386 All targets in OG5_128386
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
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1276 0.3851
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1276 0.3851
Trichomonas vaginalis PIKK family atypical protein kinase 0.0025 0.1769 0.5481
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0083 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1276 0.3851
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1276 0.3851
Loa Loa (eye worm) phosphatidylinositol 3 0.0035 0.3137 1
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0035 0.3137 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1276 0.3851
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0083 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1276 0.3851
Toxoplasma gondii target of rapamycin (TOR), putative 0.0022 0.1276 1
Giardia lamblia GTOR 0.0022 0.1276 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1276 0.3851
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1276 0.3851
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0083 1 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0022 0.1276 0.4067
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1276 0.3851
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1276 0.3851
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1276 0.3851
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1276 0.3851
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0083 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1276 0.3851
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1276 0.3851
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0022 0.1276 0.3851
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1276 0.3851
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1276 0.3851
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1276 0.3851
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1276 0.3851
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0022 0.1276 0.3851
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1276 0.3851
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1276 0.3851
Loa Loa (eye worm) hypothetical protein 0.0014 0.011 0.0351
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1276 0.3851
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0022 0.1276 0.3851
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0035 0.3137 1
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0083 1 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0022 0.1276 0.3851
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1276 0.3851
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0025 0.1769 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1276 0.3851
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1276 0.3851
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1276 0.3851
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1276 0.3851
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1276 0.3851
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.3137 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1276 0.3851

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 21.82 nM BindingDB_Patents: Cellular Assay. ATM and ATR have distinct and overlapping responses to DNA damage. They must participate together and responses must be co-ordinated. Both pathways may be activated by ionising radiation, however only ATR is activated by UV. Since UV treatment is not practical for use in a high throught-put cell assay, the UV mimetic 4NQ0 (Sigma) was chosen to activate the ATR DNA damage response pathway. ChEMBL. No reference
IC50 (binding) = 235.5 nM BindingDB_Patents: Cellular Assay. ATM and ATR have distinct and overlapping responses to DNA damage. They must participate together and responses must be co-ordinated. Both pathways may be activated by ionising radiation, however only ATR is activated by UV. Since UV treatment is not practical for use in a high throught-put cell assay, the UV mimetic 4NQ0 (Sigma) was chosen to activate the ATR DNA damage response pathway. 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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