TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 342.439 | Formula: C18H26N6O
H donors: 1 H acceptors: 3 LogP: 1.17 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COCCNc1ncc(nc1N1CCCN(CC1)C)c1ccncc1
InChi: 1S/C18H26N6O/c1-23-9-3-10-24(12-11-23)18-17(20-8-13-25-2)21-14-16(22-18)15-4-6-19-7-5-15/h4-7,14H,3,8-13H2,1-2H3,(H,20,21)
InChiKey: AKJIQQSUVUVADO-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	Rho-associated, coiled-coil containing protein kinase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Rho-associated protein kinase 1, putative	Get druggable targets OG5_131020	All targets in OG5_131020
Onchocerca volvulus		Get druggable targets OG5_131020	All targets in OG5_131020
Onchocerca volvulus		Get druggable targets OG5_131020	All targets in OG5_131020
Echinococcus granulosus	rho-associated protein kinase 1	Get druggable targets OG5_131020	All targets in OG5_131020
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_131020	All targets in OG5_131020
Echinococcus multilocularis	rho associated protein kinase	Get druggable targets OG5_131020	All targets in OG5_131020
Loa Loa (eye worm)	AGC/DMPK/ROCK protein kinase	Get druggable targets OG5_131020	All targets in OG5_131020
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_131020	All targets in OG5_131020
Schistosoma japonicum	IPR002219,Protein kinase C, phorbol ester/diacylglycerol binding,domain-containing	Get druggable targets OG5_131020	All targets in OG5_131020

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	tumor protein p63	0.0359	0.6533	1
Onchocerca volvulus		0.0175	0.3141	0.7506
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0432	0.1372
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0011	0.0094	0.0298
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.0432	0.5
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0094	0.0094
Brugia malayi	nuclear receptor NHR-88	0.0011	0.0094	0.0094
Onchocerca volvulus		0.023	0.4153	1
Brugia malayi	steroid hormone receptor	0.0011	0.0094	0.0094
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0094	0.0094
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0011	0.0094	0.0143
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0094	0.0094
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0011	0.0094	0.0094
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0011	0.0094	0.0143
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0011	0.0094	0.0094
Schistosoma mansoni	hypothetical protein	0.0134	0.2368	0.7524
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.0094	0.0094
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.0094	0.0094
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0432	0.1372
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0011	0.0094	0.0143
Trichomonas vaginalis	set domain proteins, putative	0.023	0.4153	0.5
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0094	0.0094
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0011	0.0094	0.0298
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0432	0.0432
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0134	0.2368	0.3625
Schistosoma mansoni	nuclear hormone receptor	0.0011	0.0094	0.0298
Echinococcus multilocularis	rho associated protein kinase	0.0176	0.3148	0.4818
Brugia malayi	Pre-SET motif family protein	0.0029	0.0432	0.0432
Echinococcus multilocularis	FTZ F1 alpha	0.0011	0.0094	0.0143
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0011	0.0094	0.0094
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0011	0.0094	0.0143
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0011	0.0094	0.0094
Brugia malayi	ecdysteroid receptor	0.0011	0.0094	0.0094
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0202	0.3636	0.3636
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0029	0.0432	0.0661
Brugia malayi	Nuclear hormone receptor-like 1	0.0011	0.0094	0.0094
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0011	0.0094	0.0094
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0011	0.0094	0.0094
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0094	0.0094
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0867	0.0867
Echinococcus granulosus	rho-associated protein kinase 1	0.0176	0.3148	0.4818
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.0432	0.0661
Echinococcus granulosus	tumor protein p63	0.0359	0.6533	1
Onchocerca volvulus		0.0029	0.0432	0.0833
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0011	0.0094	0.0143
Echinococcus multilocularis	ecdysone induced protein 78C	0.0011	0.0094	0.0143
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0011	0.0094	0.0094
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0011	0.0094	0.0143
Onchocerca volvulus		0.0176	0.3148	0.7523
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0011	0.0094	0.0143
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0134	0.2368	0.3625
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0011	0.0094	0.0143
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0011	0.0094	0.0298
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0094	0.0094
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0094	0.0094
Onchocerca volvulus		0.0053	0.0867	0.1904
Brugia malayi	nuclear hormone receptor	0.0011	0.0094	0.0094
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.0094	0.0094
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.0432	0.0661
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0094	0.0094
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.0432	0.1372
Schistosoma mansoni	retinoic acid receptor RXR	0.0011	0.0094	0.0298
Schistosoma mansoni	cellular tumor antigen P53	0.0053	0.0867	0.2753
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0011	0.0094	0.0143
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0011	0.0094	0.0143
Brugia malayi	Steroid receptor seven-up type 2	0.0011	0.0094	0.0094
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.0094	0.0094
Schistosoma mansoni	serine/threonine protein kinase	0.0176	0.3148	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0011	0.0094	0.0143
Schistosoma mansoni	thyroid hormone receptor	0.0144	0.2567	0.8154
Echinococcus granulosus	ecdysone induced protein 78C	0.0011	0.0094	0.0143
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0011	0.0094	0.0094
Brugia malayi	Pre-SET motif family protein	0.0202	0.3636	0.3636
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0011	0.0094	0.0094
Loa Loa (eye worm)	AGC/DMPK/ROCK protein kinase	0.0546	1	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0432	0.1372
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0011	0.0094	0.0094
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0011	0.0094	0.0298
Echinococcus granulosus	FTZ F1 alpha	0.0011	0.0094	0.0143
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0011	0.0094	0.0094
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0011	0.0094	0.0143
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0144	0.2567	0.3929
Schistosoma mansoni	coup transcription factor	0.0011	0.0094	0.0298
Schistosoma mansoni	RAR-like nuclear receptor	0.0011	0.0094	0.0298
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0011	0.0094	0.0094
Brugia malayi	photoreceptor-specific nuclear receptor	0.0011	0.0094	0.0094
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0011	0.0094	0.0143
Loa Loa (eye worm)	steroid hormone receptor	0.0011	0.0094	0.0094
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0011	0.0094	0.0298
Schistosoma mansoni	thyroid hormone receptor	0.0144	0.2567	0.8154
Plasmodium vivax	SET domain protein, putative	0.0029	0.0432	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0011	0.0094	0.0094
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0011	0.0094	0.0298
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.0094	0.0094
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0011	0.0094	0.0298
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0011	0.0094	0.0094
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.0094	0.0094
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0412	0.0631

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 10000 nM	Inhibition of human recombinant ROCK1	ChEMBL.	20022494
IC50 (binding)	= 52000 nM	Inhibition of human recombinant ROCK2	ChEMBL.	20022494

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: CHEMBL590238

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 1086126