TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 395.478 | Formula: C20H21N5O2S
H donors: 3 H acceptors: 2 LogP: 1.95 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=c1[nH]c2sccc2c(c1c1nc2c([nH]1)cccc2)NCCN1CCOCC1
InChi: 1S/C20H21N5O2S/c26-19-16(18-22-14-3-1-2-4-15(14)23-18)17(13-5-12-28-20(13)24-19)21-6-7-25-8-10-27-11-9-25/h1-5,12H,6-11H2,(H,22,23)(H2,21,24,26)
InChiKey: VQFWVSIEAILIIO-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
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
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

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
Onchocerca volvulus		0.005	0	0.5
Schistosoma mansoni	tubulin subunit beta	0.0252	1	1
Entamoeba histolytica	tubulin family protein	0.0252	1	0.5
Leishmania major	beta tubulin	0.0252	1	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.0252	1	1
Schistosoma mansoni	tubulin subunit beta	0.0252	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0252	1	0.5
Leishmania major	beta tubulin	0.0252	1	0.5
Echinococcus multilocularis	beta tubulin	0.0252	1	1
Onchocerca volvulus	Dopamine\/Ecdysteroid receptor homolog	0.005	0	0.5
Echinococcus granulosus	tubulin subunit beta	0.0252	1	1
Giardia lamblia	Beta tubulin	0.0252	1	0.5
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0252	1	0.5
Giardia lamblia	Beta tubulin	0.0252	1	0.5
Leishmania major	beta tubulin	0.0252	1	0.5
Onchocerca volvulus		0.005	0	0.5
Echinococcus granulosus	tubulin beta 1 chain	0.0252	1	1
Giardia lamblia	Beta tubulin	0.0252	1	0.5
Onchocerca volvulus		0.005	0	0.5
Schistosoma mansoni	tubulin subunit beta	0.0252	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0202	0.7527	0.7527
Plasmodium vivax	tubulin beta chain, putative	0.0252	1	0.5
Leishmania major	beta tubulin	0.0252	1	0.5
Leishmania major	beta tubulin	0.0252	1	0.5
Leishmania major	beta tubulin	0.0252	1	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0252	1	1
Leishmania major	beta tubulin	0.0252	1	0.5
Trichomonas vaginalis	tubulin, putative	0.0252	1	0.5
Onchocerca volvulus		0.005	0	0.5
Toxoplasma gondii	beta-1 tubulin, putative	0.0252	1	0.5
Trypanosoma brucei	beta tubulin	0.0252	1	0.5
Onchocerca volvulus		0.005	0	0.5
Toxoplasma gondii	beta tubulin	0.0252	1	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.0252	1	1
Leishmania major	beta tubulin	0.0252	1	0.5
Trypanosoma cruzi	beta tubulin, putative	0.0252	1	0.5
Loa Loa (eye worm)	beta-tubulin	0.0252	1	1
Echinococcus multilocularis	tubulin beta 1 chain	0.0252	1	1
Leishmania major	beta tubulin	0.0252	1	0.5
Onchocerca volvulus		0.005	0	0.5
Onchocerca volvulus		0.005	0	0.5
Onchocerca volvulus		0.005	0	0.5
Trypanosoma brucei	beta tubulin	0.0252	1	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.0252	1	1
Leishmania major	beta tubulin	0.0252	1	0.5
Plasmodium falciparum	tubulin beta chain	0.0252	1	0.5
Leishmania major	beta tubulin	0.0252	1	0.5
Onchocerca volvulus		0.005	0	0.5
Trypanosoma brucei	beta tubulin	0.0252	1	0.5
Onchocerca volvulus		0.005	0	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0252	1	1
Echinococcus multilocularis	tubulin subunit beta	0.0252	1	1
Schistosoma mansoni	tubulin subunit beta	0.0252	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0252	1	0.5
Onchocerca volvulus		0.005	0	0.5
Leishmania major	beta tubulin	0.0252	1	0.5
Trichomonas vaginalis	tubulin gamma chain, putative	0.0252	1	0.5
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	0.0202	0.7527	0.7527
Schistosoma mansoni	tubulin subunit beta	0.0252	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0252	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0252	1	1
Leishmania major	beta tubulin	0.0252	1	0.5
Toxoplasma gondii	beta-tubulin, putative	0.0252	1	0.5
Echinococcus granulosus	tubulin beta 4A class IVa	0.0252	1	1
Trypanosoma brucei	beta tubulin	0.0252	1	0.5
Leishmania major	beta tubulin	0.0252	1	0.5
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0252	1	1
Loa Loa (eye worm)	BEN-1 protein	0.0252	1	1
Onchocerca volvulus		0.005	0	0.5
Onchocerca volvulus		0.005	0	0.5
Onchocerca volvulus		0.005	0	0.5
Echinococcus granulosus	beta tubulin	0.0252	1	1
Leishmania major	beta tubulin	0.0252	1	0.5
Loa Loa (eye worm)	tubulin beta-4 chain	0.0252	1	1
Echinococcus granulosus	beta tubulin	0.0252	1	1
Onchocerca volvulus	Neuropeptide F receptor homolog	0.005	0	0.5
Leishmania major	beta tubulin	0.0252	1	0.5
Loa Loa (eye worm)	tubulin beta-1 chain	0.0252	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0252	1	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0252	1	0.5
Loa Loa (eye worm)	tubulin beta chain	0.0252	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0252	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0252	1	1
Onchocerca volvulus		0.005	0	0.5
Schistosoma mansoni	tubulin subunit beta	0.0252	1	1
Loa Loa (eye worm)	BEN-1 protein	0.0252	1	1
Leishmania major	beta tubulin	0.0252	1	0.5
Loa Loa (eye worm)	tubulin beta-2A chain	0.0252	1	1
Onchocerca volvulus		0.005	0	0.5
Entamoeba histolytica	tubulin family protein	0.0252	1	0.5
Onchocerca volvulus		0.005	0	0.5
Brugia malayi	beta-tubulin, identical	0.0252	1	1
Brugia malayi	Protein kinase domain containing protein	0.0202	0.7527	0.7527
Leishmania major	beta tubulin	0.0252	1	0.5
Echinococcus multilocularis	beta tubulin	0.0252	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 10 uM	Inhibition of Chk1 (unknown origin) by luminescent ADP-Glo assay	ChEMBL.	25042558

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: CHEMBL3330142

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 927494