TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 417.46 | Formula: C23H23N5O3
H donors: 1 H acceptors: 3 LogP: 2.13 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1ccc(cn1)c1n[nH]c2c1Cc1c2cc(c(c1)OCCN1CCOCC1)OC
InChi: 1S/C23H23N5O3/c1-29-20-12-18-16(11-21(20)31-9-6-28-4-7-30-8-5-28)10-19-22(26-27-23(18)19)15-2-3-17(13-24)25-14-15/h2-3,11-12,14H,4-10H2,1H3,(H,26,27)
InChiKey: IGWRPFAINFFZMM-UHFFFAOYSA-N

Network

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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

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Clustering layers

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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
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
Loa Loa (eye worm)	prolyl oligopeptidase	0.0261	0.089	0.089
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	0.2782	1	1
Giardia lamblia	Alanyl dipeptidyl peptidase	0.0261	0.089	0.5
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0024	0.0034	0.0033
Echinococcus granulosus	acylamino acid releasing enzyme	0.0261	0.089	0.0858
Brugia malayi	prolyl oligopeptidase family protein	0.0261	0.089	0.0858
Loa Loa (eye worm)	hypothetical protein	0.0845	0.3003	0.3003
Brugia malayi	prolyl oligopeptidase family protein	0.0261	0.089	0.0858
Mycobacterium ulcerans	protease II (oligopeptidase B), PtrB	0.0261	0.089	0.5
Brugia malayi	prolyl oligopeptidase family protein	0.0261	0.089	0.0858
Loa Loa (eye worm)	hypothetical protein	0.0261	0.089	0.089
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0261	0.089	0.5
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0085	0.0085
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	0.2782	1	1
Leishmania major	dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B	0.1352	0.4834	1
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	0.2782	1	1
Trichomonas vaginalis	Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase	0.0261	0.089	0.5
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0024	0.0034	0.0033
Echinococcus granulosus	neuroglian	0.003	0.0057	0.0022
Echinococcus multilocularis	neuroglian	0.003	0.0057	0.0022
Giardia lamblia	Alanyl dipeptidyl peptidase	0.0261	0.089	0.5
Schistosoma mansoni	dipeptidyl-peptidase 9 (S09 family)	0.1352	0.4834	0.4833
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0032	0.0063	0.0028
Schistosoma mansoni	acylaminoacyl-peptidase (S09 family)	0.0261	0.089	0.0888
Echinococcus granulosus	Dipeptidyl peptidase 9	0.1352	0.4834	0.4816
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0085	0.0085
Trichomonas vaginalis	conserved hypothetical protein	0.0261	0.089	0.5
Loa Loa (eye worm)	hypothetical protein	0.0507	0.1779	0.1779
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0261	0.089	0.5
Echinococcus granulosus	roundabout 2	0.0038	0.0085	0.0051
Toxoplasma gondii	dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein	0.1106	0.3945	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0034	0.0034
Entamoeba histolytica	hypothetical protein, conserved	0.0261	0.089	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0034	0.0034
Echinococcus multilocularis	Dipeptidyl peptidase 9	0.1352	0.4834	0.4816
Echinococcus multilocularis	prolyl endopeptidase	0.0261	0.089	0.0858
Onchocerca volvulus	Tyrosine kinase homolog	0.0364	0.1263	0.041
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0034	0.0034
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.039	0.1356	0.1356
Echinococcus multilocularis	roundabout 2	0.0038	0.0085	0.0051
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0261	0.089	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0034	0.0034
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0261	0.089	0.0888
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0261	0.089	0.0888
Trypanosoma brucei	Dipeptidyl-peptidase 8-like, putative	0.1352	0.4834	1
Mycobacterium tuberculosis	Probable peptidase	0.0261	0.089	0.5
Brugia malayi	hypothetical protein	0.0845	0.3003	0.2978
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0261	0.089	0.0888
Schistosoma mansoni	cell adhesion molecule	0.0032	0.0063	0.0061
Mycobacterium leprae	PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B)	0.0261	0.089	0.5
Brugia malayi	Immunoglobulin I-set domain containing protein	0.039	0.1356	0.1326
Trypanosoma brucei	serine peptidase, Clan SC, Family S9B	0.1352	0.4834	1
Entamoeba histolytica	dipeptidyl-peptidase, putative	0.0261	0.089	0.5
Loa Loa (eye worm)	prolyl oligopeptidase	0.2782	1	1
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0261	0.089	0.5
Loa Loa (eye worm)	hypothetical protein	0.0261	0.089	0.089
Echinococcus multilocularis	acylamino acid releasing enzyme	0.0261	0.089	0.0858
Echinococcus granulosus	prolyl endopeptidase	0.0261	0.089	0.0858
Echinococcus granulosus	twitchin	0.0031	0.0059	0.0024
Plasmodium falciparum	peptidase, putative	0.0261	0.089	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0034	0.0034
Trypanosoma cruzi	dipeptidyl-peptidase 8-like serine peptidase	0.1352	0.4834	1
Mycobacterium tuberculosis	Probable protease II PtrBb [second part] (oligopeptidase B)	0.0261	0.089	0.5
Brugia malayi	Protein kinase domain containing protein	0.0202	0.0678	0.0646
Schistosoma mansoni	nephrin	0.003	0.0057	0.0055
Trypanosoma cruzi	serine peptidase, Clan SC, Family S9B	0.1352	0.4834	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0034	0.0034
Plasmodium vivax	hypothetical protein, conserved	0.0261	0.089	0.5
Onchocerca volvulus		0.0357	0.1237	0.0381
Schistosoma mansoni	vesicular amine transporter	0.0024	0.0034	0.0033
Entamoeba histolytica	dipeptidyl-peptidase, putative	0.0261	0.089	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0202	0.0678	0.0676
Brugia malayi	prolyl oligopeptidase family protein	0.1352	0.4834	0.4816
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	0.0202	0.0678	0.0678
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0063	0.0063
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	0.2782	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3.8 nM	Inhibition of recombinant CHK1	ChEMBL.	17768051
IC50 (binding)	= 3.8 nM	Inhibition of recombinant CHK1	ChEMBL.	17768051

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 459456