Detailed information for compound 446131

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 465.502 | Formula: C24H27N5O5
  • H donors: 2 H acceptors: 4 LogP: 2.67 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ncc2nc1OCC/C=C\COc1c(NC(=O)N2)cc(CCOC2CCCCO2)cc1
  • InChi: 1S/C24H27N5O5/c25-15-19-23-28-21(16-26-19)29-24(30)27-18-14-17(9-13-33-22-6-2-5-11-32-22)7-8-20(18)31-10-3-1-4-12-34-23/h1,3,7-8,14,16,22H,2,4-6,9-13H2,(H2,27,28,29,30)/b3-1-
  • InChiKey: UPNMACCGCJQCFT-IWQZZHSRSA-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 checkpoint kinase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
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 phosphatidylinositol kinase, putative 0.0214 0.0788 0.1951
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0374 0.2054 0.2054
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0214 0.0788 0.1951
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0214 0.0788 0.1951
Brugia malayi Protein kinase domain containing protein 0.0202 0.069 0.1709
Entamoeba histolytica hypothetical protein 0.0519 0.321 0.7954
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0519 0.321 0.7954
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.027 0.1228 0.3043
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0214 0.0788 0.1951
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0214 0.0788 0.1165
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0214 0.0788 1
Giardia lamblia Phosphoinositide-3-kinase, class 3 0.0143 0.0221 0.1138
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0623 0.4036 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0175 0.0477 0.0803
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0464 0.277 0.6862
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0623 0.4036 1
Toxoplasma gondii target of rapamycin (TOR), putative 0.0115 0 0.5
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.036 0.1944 1
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0374 0.2054 0.2054
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0202 0.069 0.1162
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0966 0.6762 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0623 0.4036 1
Trypanosoma cruzi hypothetical protein, conserved 0.0473 0.2844 0.7046
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.1374 1 1
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0623 0.4036 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0623 0.4036 1
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0966 0.6762 0.6762
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0623 0.4036 1
Leishmania major hypothetical protein, conserved 0.0512 0.3155 1
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0584 0.3726 0.923
Schistosoma mansoni serine/threonine protein kinase 0.0202 0.069 0.102
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0374 0.2054 0.5089
Loa Loa (eye worm) hypothetical protein 0.025 0.1067 0.1797
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0623 0.4036 1
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0175 0.0477 0.1181
Loa Loa (eye worm) phosphatidylinositol 3 0.0862 0.5936 1
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0966 0.6762 0.6762
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0343 0.181 0.4485
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0214 0.0788 0.1951
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0214 0.0788 0.1951
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0214 0.0788 0.1951
Loa Loa (eye worm) hypothetical protein 0.0374 0.2054 0.346
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0464 0.277 0.6862

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 10 uM Cell cycle arrest in human NCI-H1299 cells assessed as accumulation at G2/M phase by FACS ChEMBL. 17931867
EC50 (functional) > 10 uM Cell cycle arrest in human NCI-H1299 cells assessed as accumulation at G2/M phase by FACS ChEMBL. 17931867
IC50 (binding) = 108 nM Inhibition of Chk1 enzyme by radiometric assay ChEMBL. 17931867
IC50 (binding) = 108 nM Inhibition of Chk1 enzyme by radiometric assay ChEMBL. 17931867

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 17931867

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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