Detailed information for compound 432899

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 316.267 | Formula: C18H8N2O4
  • H donors: 2 H acceptors: 4 LogP: 1.71 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1ccc(=O)c2c1c1[nH]c3c(c1c1c2c(=O)[nH]c1=O)cccc3
  • InChi: 1S/C18H8N2O4/c21-9-5-6-10(22)13-12(9)15-14(17(23)20-18(15)24)11-7-3-1-2-4-8(7)19-16(11)13/h1-6,19H,(H,20,23,24)
  • InChiKey: ARFVIJRLJQKBFU-UHFFFAOYSA-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 checkpoint kinase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_130454 All targets in OG5_130454
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase Get druggable targets OG5_130454 All targets in OG5_130454
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_130454 All targets in OG5_130454
Schistosoma japonicum Serine/threonine-protein kinase Chk1, putative Get druggable targets OG5_130454 All targets in OG5_130454

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 multilocularis phosphatidylinositol 3 and 4 kinase 0.0367 0.0436 0.0424
Trypanosoma cruzi target of rapamycin kinase 3 0.0367 0.0436 0.1355
Trichomonas vaginalis PIKK family atypical protein kinase 0.0367 0.0436 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0367 0.0436 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0367 0.0436 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0367 0.0436 0.1355
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.028 0.0207 0.4745
Toxoplasma gondii FATC domain-containing protein 0.028 0.0207 0.3645
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0367 0.0436 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0367 0.0436 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0367 0.0436 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0367 0.0436 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0367 0.0436 0.1355
Trichomonas vaginalis PIKK family atypical protein kinase 0.0367 0.0436 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0367 0.0436 1
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0367 0.0436 1
Loa Loa (eye worm) hypothetical protein 0.021 0.002 0.0464
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.3985 1 1
Loa Loa (eye worm) hypothetical protein 0.0207 0.0013 0.0297
Trichomonas vaginalis PIKK family atypical protein kinase 0.028 0.0207 0.4584
Entamoeba histolytica hypothetical protein 0.028 0.0207 0.4584
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0367 0.0436 1
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0367 0.0436 0.0424
Giardia lamblia GTOR 0.0367 0.0436 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0367 0.0436 1
Leishmania major hypothetical protein, conserved 0.1458 0.3321 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0367 0.0436 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0367 0.0436 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.028 0.0207 0.0621
Echinococcus granulosus serine protein kinase ATM 0.028 0.0207 0.0194
Trichomonas vaginalis PIKK family atypical protein kinase 0.0367 0.0436 1
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0367 0.0436 0.0424
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0367 0.0436 1
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0367 0.0436 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0367 0.0436 0.1355
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0367 0.0436 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0231 0.0075 0.1478
Trichomonas vaginalis PIKK family atypical protein kinase 0.0367 0.0436 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0367 0.0436 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0367 0.0436 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.021 0.002 0.0023
Trichomonas vaginalis PIKK family atypical protein kinase 0.0367 0.0436 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0367 0.0436 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0367 0.0436 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0367 0.0436 1
Echinococcus multilocularis serine protein kinase ATM 0.028 0.0207 0.0194
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0367 0.0436 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0367 0.0436 1
Trypanosoma cruzi hypothetical protein, conserved 0.1388 0.3134 1
Trichomonas vaginalis conserved hypothetical protein 0.0231 0.0075 0.1478
Trichomonas vaginalis PIKK family atypical protein kinase 0.0367 0.0436 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0367 0.0436 1
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.028 0.0207 0.3645
Loa Loa (eye worm) hypothetical protein 0.0231 0.0075 0.1731
Trichomonas vaginalis PIKK family atypical protein kinase 0.0367 0.0436 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0367 0.0436 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0207 0.0013 0.0297
Trichomonas vaginalis PIKK family atypical protein kinase 0.0367 0.0436 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0367 0.0436 1
Toxoplasma gondii target of rapamycin (TOR), putative 0.0367 0.0436 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0367 0.0436 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0367 0.0436 1
Schistosoma mansoni fkbp-rapamycin associated protein 0.0207 0.0013 0.0297
Trichomonas vaginalis PIKK family atypical protein kinase 0.0367 0.0436 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0367 0.0436 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0367 0.0436 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0367 0.0436 0.1355
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.028 0.0207 0.4745
Trichomonas vaginalis PIKK family atypical protein kinase 0.0367 0.0436 1
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0367 0.0436 1
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0367 0.0436 0.0424
Trichomonas vaginalis PIKK family atypical protein kinase 0.0367 0.0436 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0367 0.0436 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.269 uM Inhibition of human Chk1 expressed in Sf9 cells ChEMBL. 17722905
IC50 (binding) = 0.269 uM Inhibition of human Chk1 ChEMBL. 18321713
IC50 (binding) = 0.269 uM Inhibition of human Chk1 expressed in Sf9 cells ChEMBL. 17722905
IC50 (binding) = 0.269 uM Inhibition of human Chk1 ChEMBL. 18321713
IC50 (functional) = 5.3 uM Antiproliferative activity against human HCT116 cells after 4 hrs by microculture tetrazolium assay ChEMBL. 17722905
IC50 (functional) = 5.3 uM Cytotoxicity against human HCT116 cells after 4 hrs by microculture tetrazolium assay ChEMBL. 18321713
IC50 (functional) = 5.3 uM Antiproliferative activity against human HCT116 cells after 4 hrs by microculture tetrazolium assay ChEMBL. 17722905
IC50 (functional) = 5.3 uM Cytotoxicity against human HCT116 cells after 4 hrs by microculture tetrazolium assay ChEMBL. 18321713
IC50 (functional) = 6.8 uM Antiproliferative activity against mouse L1210 cells after 4 hrs by microculture tetrazolium assay ChEMBL. 17722905
IC50 (functional) = 6.8 uM Cytotoxicity against mouse L1210 cells after 4 hrs by microculture tetrazolium assay ChEMBL. 18321713
IC50 (functional) = 6.8 uM Antiproliferative activity against mouse L1210 cells after 4 hrs by microculture tetrazolium assay ChEMBL. 17722905
IC50 (functional) = 6.8 uM Cytotoxicity against mouse L1210 cells after 4 hrs by microculture tetrazolium assay ChEMBL. 18321713
IC50 (functional) = 17.4 uM Antiproliferative activity against human HT29 cells after 4 hrs by microculture tetrazolium assay ChEMBL. 17722905
IC50 (functional) = 17.4 uM Cytotoxicity against human HT29 cells after 4 hrs by microculture tetrazolium assay ChEMBL. 18321713
IC50 (functional) = 17.4 uM Antiproliferative activity against human HT29 cells after 4 hrs by microculture tetrazolium assay ChEMBL. 17722905
IC50 (functional) = 17.4 uM Cytotoxicity against human HT29 cells after 4 hrs by microculture tetrazolium assay ChEMBL. 18321713
Inhibition (binding) = 86 % Inhibition of human Chk1 expressed in Sf9 cells at 10 uM ChEMBL. 17722905
Inhibition (binding) = 86 % Inhibition of human Chk1 at 10 uM ChEMBL. 18321713
Inhibition (binding) = 86 % Inhibition of human Chk1 expressed in Sf9 cells at 10 uM ChEMBL. 17722905
Inhibition (binding) = 86 % Inhibition of human Chk1 at 10 uM ChEMBL. 18321713

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 17722905
Mus musculus ChEMBL23 17722905

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

2 literature references were collected for this gene.

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