TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 401.501 | Formula: C25H27N3O2
H donors: 3 H acceptors: 3 LogP: 2.22 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: C[C@@H]1CC[C@H](CC1)NCc1ccc2c(c1)Cc1c2[nH]nc1c1ccc(cc1)C(=O)O
InChi: 1S/C25H27N3O2/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-19(12-16)13-22-23(27-28-24(21)22)17-5-7-18(8-6-17)25(29)30/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)(H,29,30)/t15-,20-
InChiKey: MEDLHZCDTXWLOC-SGNKCFNYSA-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
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
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

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 multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0208	0.5554	0.9259
Brugia malayi	Protein kinase domain containing protein	0.0108	0.1712	0.1712
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0108	0.1712	0.1712
Brugia malayi	protein kinase C II.	0.0108	0.1712	0.1712
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0108	0.1712	0.2853
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0108	0.1712	0.1712
Schistosoma mansoni	serine/threonine-protein kinase	0.0219	0.5999	1
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0323	1	1
Schistosoma mansoni	serine/threonine kinase	0.0108	0.1712	0.2853
Brugia malayi	cAMP-dependent protein kinase catalytic subunit, putative	0.0126	0.2393	0.2393
Echinococcus granulosus	cAMP dependent protein kinase catalytic subunit	0.0126	0.2393	0.3989
Echinococcus granulosus	serine threonine protein kinase nrc	0.0208	0.5554	0.9259
Echinococcus granulosus	nervana 2	0.0203	0.539	0.8986
Entamoeba histolytica	protein kinase 2, putative	0.0208	0.5554	0.5554
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.0126	0.2393	0.3989
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0203	0.539	0.8986
Trypanosoma brucei	cAMP-dependent protein kinase catalytic subunit 1	0.0126	0.2393	0.2393
Toxoplasma gondii	protein kinase, cAMP-dependent, catalytic chain	0.0126	0.2393	0.2504
Schistosoma mansoni	serine/threonine protein kinase	0.0126	0.2393	0.3989
Brugia malayi	Protein kinase domain containing protein	0.0108	0.1712	0.1712
Toxoplasma gondii	AGC kinase	0.0311	0.9556	1
Trypanosoma cruzi	cAMP-dependent protein kinase catalytic subunit 3	0.0126	0.2393	0.3989
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0219	0.5999	1
Brugia malayi	Protein kinase domain containing protein	0.0206	0.5484	0.5484
Trichomonas vaginalis	AGC family protein kinase	0.0323	1	1
Plasmodium falciparum	cAMP-dependent protein kinase catalytic subunit	0.0126	0.2393	0.4308
Schistosoma mansoni	serine/threonine protein kinase	0.0108	0.1712	0.2853
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.0208	0.5554	1
Echinococcus multilocularis	protein kinase c epsilon type	0.0108	0.1712	0.2853
Giardia lamblia	Kinase, AGC PKA	0.0126	0.2393	0.4308
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0108	0.1712	0.2853
Echinococcus multilocularis	serine threonine protein kinase	0.0108	0.1712	0.2853
Echinococcus granulosus	serine/threonine protein kinase	0.0219	0.5999	1
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0108	0.1712	0.1712
Trichomonas vaginalis	AGC family protein kinase	0.0323	1	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0108	0.1712	0.2853
Loa Loa (eye worm)	AGC/PKA protein kinase	0.0126	0.2393	0.2393
Trichomonas vaginalis	AGC family protein kinase	0.0119	0.2156	0.2156
Schistosoma mansoni	serine/threonine protein kinase	0.0206	0.5484	0.9142
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0323	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0126	0.2393	0.3989
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0137	0.2837	0.2837
Plasmodium vivax	cAMP-dependent protein kinase catalytic subunit, putative	0.0126	0.2393	0.4308
Schistosoma mansoni	serine/threonine protein kinase	0.0108	0.1712	0.2853
Schistosoma mansoni	serine/threonine protein kinase	0.0126	0.2393	0.3989
Trypanosoma cruzi	cAMP-dependent protein kinase catalytic subunit 3	0.0126	0.2393	0.3989
Schistosoma mansoni	serine/threonine protein kinase	0.0108	0.1712	0.2853
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.0104	0.1548	0.1548
Brugia malayi	Hr1 repeat family protein	0.0108	0.1712	0.1712
Echinococcus granulosus	nervana 2	0.0203	0.539	0.8986
Trypanosoma cruzi	Protein kinase B	0.0219	0.5999	1
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0108	0.1712	0.2853
Trypanosoma cruzi	cAMP-dependent protein kinase catalytic subunit 1	0.0126	0.2393	0.3989
Echinococcus granulosus	Glutaredoxin protein 5	0.0203	0.539	0.8986
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0108	0.1712	0.2853
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0208	0.5554	0.9259
Trypanosoma brucei	cAMP-dependent protein kinase catalytic subunit 2	0.0126	0.2393	0.2393
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.0126	0.2393	0.3989
Echinococcus granulosus	enhancer of mRNA decapping protein 4	0.0121	0.2229	0.3715
Trypanosoma cruzi	cAMP-dependent protein kinase catalytic subunit 2	0.0126	0.2393	0.3989
Trichomonas vaginalis	AGC family protein kinase	0.0323	1	1
Echinococcus multilocularis	enhancer of mRNA decapping protein 4	0.0121	0.2229	0.3715
Echinococcus multilocularis	nervana 2	0.0203	0.539	0.8986
Entamoeba histolytica	protein kinase, putative	0.0311	0.9556	0.9556
Entamoeba histolytica	protein kinase, putative	0.0323	1	1
Loa Loa (eye worm)	hypothetical protein	0.0126	0.2393	0.2393
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.0126	0.2393	0.3989
Loa Loa (eye worm)	AGC/PKA protein kinase	0.0126	0.2393	0.2393
Trichomonas vaginalis	AGC family protein kinase	0.0323	1	1
Entamoeba histolytica	protein kinase, putative	0.0323	1	1
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0108	0.1712	0.2853
Echinococcus multilocularis	rac serine:threonine kinase	0.0219	0.5999	1
Echinococcus multilocularis	Glutaredoxin protein 5	0.0203	0.539	0.8986
Trypanosoma brucei	protein kinase A catalytic subunit, putative	0.0126	0.2393	0.2393
Trichomonas vaginalis	AGC family protein kinase	0.0323	1	1
Entamoeba histolytica	protein kinase, putative	0.0108	0.1712	0.1712
Echinococcus granulosus	cAMP dependent protein kinase catalytic subunit	0.0126	0.2393	0.3989
Trichomonas vaginalis	AGC family protein kinase	0.0108	0.1712	0.1712
Schistosoma mansoni	serine/threonine protein kinase	0.0108	0.1712	0.2853
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0108	0.1712	0.2853
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	0.0206	0.5484	0.5484
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0108	0.1712	0.1712
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0108	0.1712	0.2853
Trichomonas vaginalis	AGC family protein kinase	0.0323	1	1
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0137	0.2837	0.2837
Loa Loa (eye worm)	hypothetical protein	0.0108	0.1712	0.1712
Echinococcus granulosus	NDR protein kinase	0.0108	0.1712	0.2853
Giardia lamblia	Kinase, AGC PKA	0.0208	0.5554	1
Leishmania major	protein kinase A catalytic subunit isoform 2	0.0126	0.2393	1
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0108	0.1712	0.1712
Schistosoma mansoni	serine/threonine protein kinase	0.0108	0.1712	0.2853
Brugia malayi	p70 ribosomal S6 kinase beta	0.0311	0.9556	0.9556
Schistosoma mansoni	serine/threonine protein kinase	0.0108	0.1712	0.2853
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.0126	0.2393	0.3989
Leishmania major	protein kinase A catalytic subunit	0.0126	0.2393	1
Trichomonas vaginalis	AGC family protein kinase	0.0126	0.2393	0.2393
Toxoplasma gondii	AGC kinase	0.0126	0.2393	0.2504
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0219	0.5999	0.5999
Echinococcus granulosus	protein kinase c epsilon type	0.0108	0.1712	0.2853
Trichomonas vaginalis	AGC family protein kinase	0.0108	0.1712	0.1712
Schistosoma mansoni	serine/threonine protein kinase	0.0108	0.1712	0.2853
Schistosoma mansoni	serine/threonine-protein kinase	0.0219	0.5999	1
Leishmania major	protein kinase A catalytic subunit isoform 1	0.0126	0.2393	1
Echinococcus granulosus	Protein kinase C brain isozyme	0.0108	0.1712	0.2853
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0219	0.5999	0.5999
Echinococcus granulosus	serine:threonine protein kinase N2	0.0108	0.1712	0.2853
Schistosoma mansoni	atypical protein kinase C	0.0108	0.1712	0.2853
Echinococcus granulosus	cAMP dependent protein kinase catalytic subunit	0.0126	0.2393	0.3989
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0311	0.9556	0.9556
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0108	0.1712	0.2853
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0208	0.5554	0.9259
Echinococcus multilocularis	nervana 2	0.0203	0.539	0.8986
Trichomonas vaginalis	AGC family protein kinase	0.0323	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0108	0.1712	0.1712
Echinococcus multilocularis	protein kinase c iota type	0.0108	0.1712	0.2853
Echinococcus granulosus	protein kinase C gamma type	0.0108	0.1712	0.2853
Echinococcus granulosus	protein kinase c iota type	0.0108	0.1712	0.2853
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.0208	0.5554	1
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0203	0.539	0.8986
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0108	0.1712	0.2853
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0108	0.1712	0.1712
Toxoplasma gondii	AGC kinase	0.0126	0.2393	0.2504

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 22 nM	Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation	ChEMBL.	17287122
IC50 (functional)	= 22 nM	Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation	ChEMBL.	17287122
Ki (binding)	= 7.7	Inhibition of Chk1	ChEMBL.	19385614

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: CHEMBL395752

Bibliographic References

2 literature references were 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 436885