Detailed information for compound 415164

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 445.492 | Formula: C24H24FN7O
  • H donors: 4 H acceptors: 4 LogP: 2.67 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCc1nn[nH]c1c1ccc2c(c1)[nH]nc2c1cc2c([nH]1)ccc(c2)CN1CCC(CC1)F
  • InChi: 1S/C24H24FN7O/c25-17-5-7-32(8-6-17)12-14-1-4-19-16(9-14)11-21(26-19)24-18-3-2-15(10-20(18)27-29-24)23-22(13-33)28-31-30-23/h1-4,9-11,17,26,33H,5-8,12-13H2,(H,27,29)(H,28,30,31)
  • InChiKey: DABXYMYBOCROGP-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 checkpoint kinase 1 Starlite/ChEMBL References
Homo sapiens cyclin-dependent kinase 7 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_129224 All targets in OG5_129224
Schistosoma japonicum expressed protein Get druggable targets OG5_129224 All targets in OG5_129224
Brugia malayi cyclin-dependent kinase 7 homolog Get druggable targets OG5_129224 All targets in OG5_129224
Echinococcus multilocularis cyclin dependent kinase 7 Get druggable targets OG5_129224 All targets in OG5_129224
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_130454 All targets in OG5_130454
Echinococcus granulosus cyclin dependent kinase 7 Get druggable targets OG5_129224 All targets in OG5_129224
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_130454 All targets in OG5_130454
Candida albicans Serine-threonine kinase, subunit of RNA Pol TFIIK. Get druggable targets OG5_129224 All targets in OG5_129224
Loa Loa (eye worm) CMGC/CDK/CDK7 protein kinase Get druggable targets OG5_129224 All targets in OG5_129224
Schistosoma japonicum Serine/threonine-protein kinase Chk1, putative 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
Candida albicans Serine-threonine kinase, subunit of RNA Pol TFIIK. Get druggable targets OG5_129224 All targets in OG5_129224
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129224 All targets in OG5_129224
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 cyclin-dependent kinase 7 346 aa 311 aa 32.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0035 0.1022 0.2089
Schistosoma mansoni tyrosine kinase 0.0035 0.1022 0.086
Echinococcus granulosus tyrosine protein kinase Src64B 0.0035 0.1022 0.2089
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0035 0.1022 0.2089
Schistosoma mansoni tyrosine kinase 0.0035 0.1022 0.086
Onchocerca volvulus 0.002 0.0198 1
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0035 0.1022 0.2089
Echinococcus granulosus c src tyrosine kinase 0.0035 0.1022 0.2089
Brugia malayi Variant SH3 domain containing protein 0.0031 0.0785 0.0598
Echinococcus granulosus cyclin dependent kinase 7 0.0094 0.4142 1
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0035 0.1022 0.086
Echinococcus multilocularis c src tyrosine kinase 0.0035 0.1022 0.2089
Brugia malayi SRC-1 0.0035 0.1022 0.084
Onchocerca volvulus 0.002 0.0198 1
Loa Loa (eye worm) SRC-1 0.0035 0.1022 0.084
Brugia malayi cyclin-dependent kinase 7 homolog 0.0094 0.4142 0.4023
Brugia malayi Sex muscle abnormal protein 5 0.0031 0.0785 0.0598
Echinococcus multilocularis cyclin dependent kinase 7 0.0094 0.4142 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0785 0.0598
Schistosoma mansoni nck2/grb4 0.0031 0.0785 0.0618
Echinococcus granulosus tyrosine protein kinase Fyn 0.0035 0.1022 0.2089
Schistosoma mansoni tyrosine kinase 0.0035 0.1022 0.086
Schistosoma mansoni growth factor receptor-bound protein 0.0031 0.0785 0.0618
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0035 0.1022 0.2089
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0035 0.1022 0.2089
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0203 1 1
Echinococcus multilocularis NCK adaptor protein 0.0031 0.0785 0.1487
Echinococcus granulosus growth factor receptor bound protein 2 0.0031 0.0785 0.1487
Echinococcus granulosus NCK adaptor protein 0.0031 0.0785 0.1487
Schistosoma mansoni growth factor receptor-bound protein 0.0031 0.0785 0.0618
Onchocerca volvulus 0.002 0.0198 1
Onchocerca volvulus 0.002 0.0198 1
Echinococcus multilocularis growth factor receptor bound protein 2 0.0031 0.0785 0.1487
Schistosoma mansoni tyrosine kinase 0.0035 0.1022 0.086
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0035 0.1022 0.2089
Schistosoma mansoni serine/threonine protein kinase 0.0094 0.4142 0.4036
Loa Loa (eye worm) CMGC/CDK/CDK7 protein kinase 0.0094 0.4142 0.4023
Brugia malayi Tyrosine-protein kinase abl-1 0.0035 0.1022 0.084
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0035 0.1022 0.2089
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0031 0.0785 0.0618
Onchocerca volvulus 0.002 0.0198 1
Schistosoma mansoni serine/threonine protein kinase 0.0094 0.4142 0.4036
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0035 0.1022 0.2089
Schistosoma mansoni adapter molecule crk 0.0031 0.0785 0.0618
Echinococcus granulosus tyrosine protein kinase Fyn 0.0035 0.1022 0.2089
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0035 0.1022 0.2089
Echinococcus granulosus tyrosine protein kinase Lyn 0.0037 0.1082 0.224
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0031 0.0785 0.0598
Schistosoma mansoni tyrosine kinase 0.002 0.0198 0.0021
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0035 0.1022 0.2089
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0035 0.1022 0.2089
Echinococcus granulosus tyrosine protein kinase Src42A 0.0035 0.1022 0.2089
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0035 0.1022 0.2089
Echinococcus granulosus tyrosine protein kinase Fyn 0.0035 0.1022 0.2089
Onchocerca volvulus 0.002 0.0198 1
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0031 0.0785 0.0598
Schistosoma mansoni serine/threonine protein kinase 0.0203 1 1
Schistosoma mansoni tyrosine kinase 0.002 0.0198 0.0021
Brugia malayi Variant SH3 domain containing protein 0.0031 0.0785 0.0598
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0035 0.1022 0.2089
Entamoeba histolytica SH2-protein kinase domain containing protein 0.002 0.0198 1
Echinococcus multilocularis tyrosine protein kinase Abl 0.0035 0.1022 0.2089

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 340 nM Release of NCI-H1299 cells from DNA damage-induced cell cycle arrest by CEA ChEMBL. 16978863
EC50 (functional) = 340 nM Release of NCI-H1299 cells from DNA damage-induced cell cycle arrest by CEA ChEMBL. 16978863
IC50 (binding) = 0.3 nM Inhibition of Chek1 ChEMBL. 16978863
IC50 (binding) = 0.3 nM Inhibition of Chek1 ChEMBL. 16978863
IC50 (binding) = 180 nM Inhibition of Cdk7 ChEMBL. 16978863
IC50 (binding) = 180 nM Inhibition of Cdk7 ChEMBL. 16978863

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 16978863

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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