Detailed information for compound 1637534

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 445.489 | Formula: C20H21F2N7OS
  • H donors: 3 H acceptors: 4 LogP: 2.4 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCNC(=O)c1cncc(c1)c1cnc(s1)Nc1nccc(c1)N1CCC(CC1)(F)F
  • InChi: 1S/C20H21F2N7OS/c21-20(22)2-5-29(6-3-20)15-1-4-25-17(8-15)28-19-26-11-16(31-19)13-7-14(10-24-9-13)18(30)27-12-23/h1,4,7-11H,2-3,5-6,12,23H2,(H,27,30)(H,25,26,28)
  • InChiKey: JCSHLEDYODZCMJ-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 mansoni serine/threonine protein kinase 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
Echinococcus granulosus cyclin dependent kinase 7 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 mansoni serine/threonine protein kinase Get druggable targets OG5_129224 All targets in OG5_129224
Candida albicans Serine-threonine kinase, subunit of RNA Pol TFIIK. Get druggable targets OG5_129224 All targets in OG5_129224
Schistosoma japonicum expressed protein 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
Echinococcus multilocularis cyclin dependent kinase 7 Get druggable targets OG5_129224 All targets in OG5_129224
Candida albicans Serine-threonine kinase, subunit of RNA Pol TFIIK. 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
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_130454 All targets in OG5_130454
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 0.0335 0.994 0.994
Echinococcus granulosus tyrosine protein kinase ABL1 0.0335 0.994 0.994
Echinococcus granulosus SH2 domain containing adapter protein F 0.0187 0.2023 0.2023
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0335 0.994 1
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0335 0.994 1
Echinococcus granulosus c src tyrosine kinase 0.0335 0.994 0.994
Schistosoma mansoni tensin 0.0187 0.2023 0.2035
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) 0.0187 0.2023 0.2035
Echinococcus granulosus tyrosine kinase 0.0335 0.994 0.994
Schistosoma mansoni tensin 0.0187 0.2023 0.2035
Echinococcus granulosus SH2 motif 0.0187 0.2023 0.2023
Brugia malayi hypothetical protein 0.0335 0.994 1
Loa Loa (eye worm) hypothetical protein 0.0335 0.994 1
Echinococcus granulosus tyrosine protein kinase Srms 0.0335 0.994 0.994
Onchocerca volvulus 0.0335 0.994 1
Brugia malayi Protein kinase domain containing protein 0.0335 0.994 1
Echinococcus granulosus tyrosine protein kinase Src64B 0.0335 0.994 0.994
Loa Loa (eye worm) TK/FER protein kinase 0.0335 0.994 1
Onchocerca volvulus 0.0335 0.994 1
Echinococcus multilocularis tensin 0.0187 0.2023 0.2035
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0335 0.994 1
Trypanosoma brucei protein kinase, putative 0.0149 0 0.5
Echinococcus granulosus tyrosine protein kinase Fps85D 0.0335 0.994 0.994
Brugia malayi SH2 domain containing protein 0.0335 0.994 1
Schistosoma mansoni tensin-related 0.0187 0.2023 0.2035
Echinococcus multilocularis 0.0187 0.2023 0.2035
Echinococcus granulosus tyrosine kinase 0.0335 0.994 0.994
Schistosoma mansoni tyrosine-protein kinase zap-70 0.0187 0.2023 0.2035
Echinococcus multilocularis c src tyrosine kinase 0.0335 0.994 1
Schistosoma mansoni tyrosine kinase 0.0335 0.994 1
Trypanosoma brucei STE/STE11 serine/threonine-protein kinase, putative 0.0149 0 0.5
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0188 0.2083 0.2095
Schistosoma mansoni hypothetical protein 0.0187 0.2023 0.2035
Echinococcus granulosus tyrosine protein kinase Fyn 0.0335 0.994 0.994
Brugia malayi Protein kinase domain containing protein 0.0203 0.2869 0.1068
Echinococcus multilocularis signal transduction protein lnk realted 0.0187 0.2023 0.2035
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0187 0.2023 0.2023
Echinococcus multilocularis SH2 motif 0.0187 0.2023 0.2035
Echinococcus multilocularis SH2 domain containing adapter protein F 0.0187 0.2023 0.2035
Echinococcus granulosus N chimaerin 0.0187 0.2023 0.2023
Echinococcus multilocularis guanine nucleotide exchange factor VAV2 0.0187 0.2023 0.2035
Schistosoma mansoni tyrosine kinase 0.0335 0.994 1
Echinococcus granulosus hypothetical protein 0.0187 0.2023 0.2023
Echinococcus multilocularis tyrosine protein kinase Abl 0.0335 0.994 1
Echinococcus multilocularis NCK adaptor protein 0.0187 0.2023 0.2035
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0203 0.2869 0.1068
Echinococcus granulosus suppressor of cytokine signaling 6 0.0187 0.2023 0.2023
Onchocerca volvulus 0.0335 0.994 1
Schistosoma mansoni tensin-related 0.0187 0.2023 0.2035
Brugia malayi SRC-1 0.0335 0.994 1
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0335 0.994 1
Echinococcus multilocularis SH2 motif 0.0187 0.2023 0.2035
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0187 0.2023 0.2035
Toxoplasma gondii calcium dependent protein kinase CDPK8 0.0149 0 0.5
Echinococcus multilocularis tyrosine protein kinase Fps85D 0.0335 0.994 1
Schistosoma mansoni tyrosine kinase 0.0335 0.994 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0187 0.2023 0.2035
Loa Loa (eye worm) TK/ABL protein kinase 0.0335 0.994 1
Schistosoma mansoni tyrosine kinase 0.0335 0.994 1
Echinococcus multilocularis tensin 0.0187 0.2023 0.2035
Echinococcus multilocularis suppressor of cytokine signaling 6 0.0187 0.2023 0.2035
Schistosoma mansoni serine/threonine protein kinase 0.0203 0.2869 0.2886
Echinococcus multilocularis SHC transforming protein 3 0.0187 0.2023 0.2035
Loa Loa (eye worm) TK/FER protein kinase 0.0335 0.994 1
Loa Loa (eye worm) TK/FER protein kinase 0.0335 0.994 1
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0335 0.994 1
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0335 0.994 1
Echinococcus granulosus SHC transforming protein 3 0.0187 0.2023 0.2023
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0149 0 0.5
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0335 0.994 1
Echinococcus multilocularis growth factor receptor bound protein 2 0.0187 0.2023 0.2035
Loa Loa (eye worm) TK/FER protein kinase 0.0335 0.994 1
Echinococcus granulosus guanine nucleotide exchange factor VAV2 0.0187 0.2023 0.2023
Entamoeba histolytica protein kinase, putative 0.0188 0.2083 0.2095
Echinococcus granulosus tyrosine protein kinase Src42A 0.0187 0.2023 0.2023
Echinococcus multilocularis tyrosine protein kinase shark 0.0335 0.994 1
Loa Loa (eye worm) TK/FER protein kinase 0.0335 0.994 1
Echinococcus granulosus tyrosine protein kinase shark 0.0335 0.994 0.994
Loa Loa (eye worm) TK/FER protein kinase 0.0335 0.994 1
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0335 0.994 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0335 0.994 1
Echinococcus granulosus phosphatidylinositol 3 kinase regulatory subunit 0.0187 0.2023 0.2023
Entamoeba histolytica SH2 domain containing protein 0.0187 0.2023 0.2035
Echinococcus granulosus NCK adaptor protein 0.0187 0.2023 0.2023
Echinococcus granulosus SH2 motif 0.0187 0.2023 0.2023
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0187 0.2023 0.2035
Loa Loa (eye worm) SRC-1 0.0335 0.994 1
Onchocerca volvulus 0.0335 0.994 1
Schistosoma mansoni SH2A 0.0187 0.2023 0.2035
Schistosoma mansoni suppressor of cytokine signaling 0.0187 0.2023 0.2035
Schistosoma mansoni signal transduction protein lnk-related 0.0187 0.2023 0.2035
Brugia malayi Protein kinase domain containing protein 0.0335 0.994 1
Loa Loa (eye worm) TK protein kinase 0.0335 0.994 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0335 0.994 1
Brugia malayi SH2 domain containing protein 0.0335 0.994 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0335 0.994 0.994
Schistosoma mansoni nck2/grb4 0.0187 0.2023 0.2035
Brugia malayi Tyrosine-protein kinase abl-1 0.0335 0.994 1
Echinococcus multilocularis suppressor of cytokine signaling 7 0.0187 0.2023 0.2035
Echinococcus multilocularis SH2 motif 0.0187 0.2023 0.2035
Schistosoma mansoni tyrosine kinase 0.0335 0.994 1
Loa Loa (eye worm) TK/FER protein kinase 0.0335 0.994 1
Loa Loa (eye worm) TK/FER protein kinase 0.0335 0.994 1
Echinococcus multilocularis N chimaerin 0.0187 0.2023 0.2035
Brugia malayi Protein kinase domain containing protein 0.0335 0.994 1
Echinococcus granulosus tyrosine protein kinase Blk 0.0335 0.994 0.994
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0335 0.994 0.994
Echinococcus multilocularis tyrosine protein kinase Srms 0.0335 0.994 1
Echinococcus multilocularis tyrosine kinase 0.0335 0.994 1
Loa Loa (eye worm) TK/FER protein kinase 0.0335 0.994 1
Brugia malayi Protein kinase domain containing protein 0.0335 0.994 1
Schistosoma mansoni growth factor receptor-bound protein 0.0187 0.2023 0.2035
Schistosoma mansoni vav2 0.0187 0.2023 0.2035
Echinococcus granulosus tyrosine protein kinase Fyn 0.0335 0.994 0.994
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0149 0 0.5
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0187 0.2023 0.2035
Echinococcus multilocularis SH2 domain containing protein 7 0.0187 0.2023 0.2035
Echinococcus granulosus growth factor receptor bound protein 2 0.0187 0.2023 0.2023
Echinococcus multilocularis tyrosine protein kinase Blk 0.0335 0.994 1
Leishmania major protein kinase, putative 0.0149 0 0.5
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0335 0.994 0.994
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0335 0.994 1
Echinococcus granulosus SH2 domain containing protein 7 0.0187 0.2023 0.2023
Onchocerca volvulus 0.0335 0.994 1
Echinococcus granulosus expressed conserved protein 0.0187 0.2023 0.2023
Schistosoma mansoni GTPase activating protein 0.0187 0.2023 0.2035
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0187 0.2023 0.2035
Schistosoma mansoni growth factor receptor-bound protein 0.0187 0.2023 0.2035
Schistosoma mansoni suppressor of cytokine signaling 0.0187 0.2023 0.2035
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0187 0.2023 0.2023
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0335 0.994 1
Echinococcus granulosus suppressor of cytokine signaling 7 0.0187 0.2023 0.2023
Onchocerca volvulus 0.0335 0.994 1
Echinococcus granulosus tyrosine protein kinase Src42A 0.0335 0.994 0.994
Schistosoma mansoni shc transforming protein 0.0187 0.2023 0.2035
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0335 0.994 0.994
Echinococcus granulosus tensin C1 domain containing phosphatase 0.0187 0.2023 0.2023
Loa Loa (eye worm) TK/FER protein kinase 0.0335 0.994 1
Echinococcus multilocularis suppressor of cytokine signaling 7 0.0187 0.2023 0.2035
Brugia malayi protein-tyrosine kinase 0.0335 0.994 1
Echinococcus multilocularis phosphatidylinositol 3 kinase regulatory subunit 0.0187 0.2023 0.2035
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0335 0.994 1
Schistosoma mansoni adapter molecule crk 0.0187 0.2023 0.2035
Echinococcus granulosus tensin 0.0187 0.2023 0.2023
Plasmodium falciparum protein kinase, putative 0.0149 0 0.5
Echinococcus granulosus signal transduction protein lnk realted 0.0187 0.2023 0.2023
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0335 0.994 1
Brugia malayi Protein kinase domain containing protein 0.0335 0.994 1
Schistosoma mansoni tyrosine kinase 0.0335 0.994 1
Schistosoma mansoni tensin 0.0187 0.2023 0.2035
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0187 0.2023 0.2035
Schistosoma mansoni hypothetical protein 0.0187 0.2023 0.2035

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.05 nM Inhibition of CHK1 by time resolved fluorescence assay ChEMBL. 22365762
IC50 (binding) = 317 nM Inhibition of CDK7 ChEMBL. 22365762

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

1 literature reference was collected for this gene.

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