TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 446.525 | Formula: C23H22N6O2S
H donors: 1 H acceptors: 4 LogP: 3.29 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ncccc1c1cncc(c1)c1cnc(s1)Nc1nccc(c1)N1CCOCC1
InChi: 1S/C23H22N6O2S/c1-30-22-19(3-2-5-26-22)16-11-17(14-24-13-16)20-15-27-23(32-20)28-21-12-18(4-6-25-21)29-7-9-31-10-8-29/h2-6,11-15H,7-10H2,1H3,(H,25,27,28)
InChiKey: YHJOSFYDIXJAGR-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	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
Schistosoma japonicum	Serine/threonine-protein kinase Chk1, putative	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

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	tyrosine protein kinase Srms	0.0104	0.3044	0.9872
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0104	0.3044	0.9872
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0104	0.3044	0.9872
Schistosoma mansoni	tyrosine kinase	0.0104	0.3044	0.3044
Onchocerca volvulus		0.0104	0.3044	1
Loa Loa (eye worm)	TK/ABL protein kinase	0.0104	0.3044	0.3044
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0104	0.3044	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0104	0.3044	0.3044
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0104	0.3044	1
Schistosoma mansoni	tyrosine kinase	0.0104	0.3044	0.3044
Loa Loa (eye worm)	TK/FER protein kinase	0.0104	0.3044	0.3044
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0104	0.3044	0.9872
Onchocerca volvulus		0.0104	0.3044	1
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0104	0.3044	0.3044
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0104	0.3044	0.9872
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0104	0.3044	0.9872
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0104	0.3044	0.9872
Brugia malayi	Protein kinase domain containing protein	0.0104	0.3044	0.3044
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0104	0.3044	1
Brugia malayi	SH2 domain containing protein	0.0104	0.3044	0.3044
Loa Loa (eye worm)	TK/FER protein kinase	0.0104	0.3044	0.3044
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	0.0202	1	1
Echinococcus multilocularis	tyrosine kinase	0.0104	0.3044	1
Brugia malayi	Protein kinase domain containing protein	0.0104	0.3044	0.3044
Schistosoma mansoni	tyrosine kinase	0.0104	0.3044	0.3044
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0104	0.3044	1
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0104	0.3044	1
Echinococcus granulosus	tyrosine kinase	0.0104	0.3044	0.9872
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0104	0.3044	0.9872
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0104	0.3044	1
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0104	0.3044	1
Entamoeba histolytica	protein kinase, putative	0.0062	0.0039	0.013
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0104	0.3044	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0104	0.3044	0.3044
Loa Loa (eye worm)	hypothetical protein	0.0104	0.3044	0.3044
Schistosoma mansoni	tyrosine kinase	0.0104	0.3044	0.3044
Echinococcus granulosus	c src tyrosine kinase	0.0104	0.3044	0.9872
Brugia malayi	Protein kinase domain containing protein	0.0104	0.3044	0.3044
Brugia malayi	SRC-1	0.0104	0.3044	0.3044
Echinococcus granulosus	tyrosine protein kinase shark	0.0104	0.3044	0.9872
Schistosoma mansoni	tyrosine kinase	0.0104	0.3044	0.3044
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0104	0.3044	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0104	0.3044	0.3044
Schistosoma mansoni	serine/threonine protein kinase	0.0202	1	1
Brugia malayi	hypothetical protein	0.0104	0.3044	0.3044
Onchocerca volvulus		0.0104	0.3044	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0104	0.3044	0.3044
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0104	0.3044	1
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0104	0.3044	1
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0104	0.3044	0.9872
Echinococcus multilocularis	tyrosine protein kinase shark	0.0104	0.3044	1
Brugia malayi	Tyrosine-protein kinase abl-1	0.0104	0.3044	0.3044
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0104	0.3044	1
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0104	0.3044	0.9872
Echinococcus granulosus	tyrosine protein kinase Blk	0.0104	0.3044	0.9872
Loa Loa (eye worm)	SRC-1	0.0104	0.3044	0.3044
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0105	0.3083	1
Echinococcus granulosus	tyrosine kinase	0.0104	0.3044	0.9872
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0104	0.3044	0.9872
Brugia malayi	SH2 domain containing protein	0.0104	0.3044	0.3044
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0104	0.3044	1
Brugia malayi	Protein kinase domain containing protein	0.0104	0.3044	0.3044
Loa Loa (eye worm)	TK/FER protein kinase	0.0104	0.3044	0.3044
Loa Loa (eye worm)	TK protein kinase	0.0104	0.3044	0.3044
Onchocerca volvulus		0.0104	0.3044	1
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0104	0.3044	1
Onchocerca volvulus		0.0104	0.3044	1
Schistosoma mansoni	tyrosine kinase	0.0104	0.3044	0.3044
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0104	0.3044	0.9872
Brugia malayi	protein-tyrosine kinase	0.0104	0.3044	0.3044
Brugia malayi	Protein kinase domain containing protein	0.0104	0.3044	0.3044
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0104	0.3044	1
Onchocerca volvulus		0.0104	0.3044	1
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0062	0.0039	0.013
Loa Loa (eye worm)	TK/FER protein kinase	0.0104	0.3044	0.3044
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0104	0.3044	1
Echinococcus multilocularis	c src tyrosine kinase	0.0104	0.3044	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0104	0.3044	0.3044
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0104	0.3044	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0104	0.3044	0.3044

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 350 nM	Competitive inhibition of Chk1 in presence of higher ATP levels	ChEMBL.	22374217

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

ChEMBL: CHEMBL2011345

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1631929