TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 587.736 | Formula: C31H37N7O3S
H donors: 2 H acceptors: 4 LogP: 3.07 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: CN(CCSc1nc(nc2c1cc(cc2)c1c[nH]nc1)C1COc2c(C1)cc(cc2)C(=O)NCCN1CCOCC1)C
InChi: 1S/C31H37N7O3S/c1-37(2)11-14-42-31-26-17-21(25-18-33-34-19-25)3-5-27(26)35-29(36-31)24-16-23-15-22(4-6-28(23)41-20-24)30(39)32-7-8-38-9-12-40-13-10-38/h3-6,15,17-19,24H,7-14,16,20H2,1-2H3,(H,32,39)(H,33,34)
InChiKey: FJBBTKNLUZFOHY-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 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Protein kinase domain containing protein	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
Schistosoma japonicum	IPR002219,Protein kinase C, phorbol ester/diacylglycerol binding,domain-containing	Get druggable targets OG5_131020	All targets in OG5_131020
Onchocerca volvulus		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
Schistosoma japonicum	Rho-associated protein kinase 1, putative	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
Onchocerca volvulus		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

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)	CAMK/PIM protein kinase	0.0193	0.0546	0.0546
Echinococcus multilocularis	death associated protein kinase 1	0.0991	0.4098	0.4098
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.0456	0.1717	0.1717
Trypanosoma cruzi	Casein kinase II subunit beta, putative	0.0456	0.1717	0.1717
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.011	0.0177	0.0177
Trichomonas vaginalis	CMGC family protein kinase	0.0075	0.0023	0.0023
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0133	0.0282	0.0282
Plasmodium vivax	casein kinase II beta chain, putative	0.0456	0.1717	0.1717
Toxoplasma gondii	CMGC kinase, CK2 family	0.2318	1	1
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.0236	0.0741	0.0741
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0133	0.0282	0.0282
Trypanosoma cruzi	casein kinase II, putative	0.2318	1	1
Echinococcus granulosus	casein kinase ii subunit alpha	0.2318	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.0075	0.0023	0.0023
Plasmodium falciparum	casein kinase II beta chain	0.0456	0.1717	0.1717
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.0075	0.0023	0.0023
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0075	0.0023	0.0023
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	0.0236	0.0741	0.0741
Trichomonas vaginalis	CMGC family protein kinase	0.2318	1	1
Echinococcus multilocularis	rho associated protein kinase	0.02	0.058	0.058
Toxoplasma gondii	casein kinase ii regulatory subunit protein	0.0456	0.1717	0.1717
Trypanosoma brucei	dual specificity tyrosine-phosphorylation-regulated kinase 2, putative	0.0269	0.0885	0.0885
Schistosoma mansoni	voltage-gated potassium channel	0.012	0.0222	0.0222
Onchocerca volvulus	Serine\/threonine protein kinase homolog	0.0193	0.0546	0.3089
Trichomonas vaginalis	protein kinase ck2-beta, putative	0.0133	0.0282	0.0282
Echinococcus granulosus	casein kinase ii subunit beta	0.0456	0.1717	0.1717
Schistosoma mansoni	protein kinase	0.2318	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.0269	0.0885	0.0885
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0456	0.1717	0.1717
Trichomonas vaginalis	CMGC family protein kinase	0.0269	0.0885	0.0885
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0456	0.1717	0.1717
Plasmodium vivax	glycogen synthase kinase 3, putative	0.0075	0.0023	0.0023
Echinococcus granulosus	death associated protein kinase 1	0.0712	0.2857	0.2857
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0113	0.0113
Entamoeba histolytica	protein kinase, putative	0.0236	0.0741	0.0741
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0456	0.1717	0.1717
Echinococcus multilocularis	dual specificity	0.0236	0.0741	0.0741
Trypanosoma cruzi	dual specificity tyrosine-phosphorylation-regulated kinase 2, putative	0.0269	0.0885	0.0885
Plasmodium vivax	casein kinase 2, alpha subunit, putative	0.2318	1	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0456	0.1717	0.1717
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.0075	0.0023	0.0023
Echinococcus multilocularis	proto oncogene serine:threonine protein kinase	0.0193	0.0546	0.0546
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.0075	0.0023	0.0023
Trichomonas vaginalis	CMGC family protein kinase	0.2318	1	1
Echinococcus granulosus	dual specificity	0.0269	0.0885	0.0885
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	0.0075	0.0023	0.0023
Trichomonas vaginalis	CMGC family protein kinase	0.0269	0.0885	0.0885
Echinococcus multilocularis	casein kinase ii subunit alpha	0.2318	1	1
Onchocerca volvulus		0.02	0.058	0.3286
Trypanosoma cruzi	Casein kinase II subunit beta, putative	0.0456	0.1717	0.1717
Leishmania major	casein kinase II, putative	0.2318	1	1
Brugia malayi	casein kinase II, putaitve	0.0133	0.0282	0.0282
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.0133	0.0282	0.0282
Schistosoma mansoni	serine/threonine protein kinase	0.02	0.058	0.058
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0133	0.0282	0.0282
Echinococcus granulosus	dual specificity	0.0269	0.0885	0.0885
Trichomonas vaginalis	CMGC family protein kinase	0.0269	0.0885	0.0885
Loa Loa (eye worm)	CAMK/PIM protein kinase	0.0193	0.0546	0.0546
Giardia lamblia	Casein kinase II beta chain	0.0133	0.0282	0.0282
Schistosoma mansoni	serine/threonine protein kinase	0.0806	0.3276	0.3276
Brugia malayi	Serine/threonine-protein kinase Pim-3	0.0193	0.0546	0.0546
Trichomonas vaginalis	CMGC family protein kinase	0.2318	1	1
Echinococcus granulosus	dual specificity	0.0269	0.0885	0.0885
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.0075	0.0023	0.0023
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0456	0.1717	0.1717
Brugia malayi	Protein kinase domain containing protein	0.0193	0.0546	0.0546
Echinococcus multilocularis	casein kinase ii subunit beta	0.0456	0.1717	0.1717
Toxoplasma gondii	ck2 beta subunit	0.0456	0.1717	0.1717
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0133	0.0282	0.0282
Entamoeba histolytica	protein kinase domain containing protein	0.0075	0.0023	0.0023
Brugia malayi	Homeodomain interacting protein kinase protein 1	0.0806	0.3276	0.3276
Plasmodium vivax	unspecified product	0.2318	1	1
Echinococcus multilocularis	protein kinase shaggy	0.0075	0.0023	0.0023
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0456	0.1717	0.1717
Onchocerca volvulus	Casein kinase II subunit beta homolog	0.0456	0.1717	1
Brugia malayi	intracellular kinase	0.0075	0.0023	0.0023
Trichomonas vaginalis	CMGC family protein kinase	0.2318	1	1
Schistosoma mansoni	voltage-gated potassium channel	0.012	0.0222	0.0222
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0456	0.1717	0.1717
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0236	0.0741	0.0741
Plasmodium vivax	casein kinase II beta chain, putative	0.0456	0.1717	0.1717
Trichomonas vaginalis	CMGC family protein kinase	0.0269	0.0885	0.0885
Entamoeba histolytica	protein kinase domain containing protein	0.0269	0.0885	0.0885
Schistosoma mansoni	casein kinase II beta subunit	0.0456	0.1717	0.1717
Trypanosoma brucei	CMGC/DYRK protein kinase, putative	0.0236	0.0741	0.0741
Giardia lamblia	Kinase, CMGC CK2	0.2318	1	1
Loa Loa (eye worm)	casein kinase II	0.0133	0.0282	0.0282
Leishmania major	protein kinase, putative,dual-specificity protein kinase, putative	0.0269	0.0885	0.0885
Echinococcus multilocularis	dual specificity	0.0269	0.0885	0.0885
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.011	0.0177	0.0177
Trichomonas vaginalis	CMGC family protein kinase	0.2318	1	1
Entamoeba histolytica	protein kinase domain containing protein	0.2318	1	1
Echinococcus granulosus	homeodomain interacting protein kinase 3	0.0806	0.3276	0.3276
Trichomonas vaginalis	CMGC family protein kinase	0.2318	1	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0133	0.0282	0.0282
Trichomonas vaginalis	CMGC family protein kinase	0.2318	1	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0133	0.0282	0.0282
Echinococcus granulosus	proto oncogene serine:threonine protein kinase	0.0193	0.0546	0.0546
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.011	0.0177	0.0177
Entamoeba histolytica	protein kinase domain containing protein	0.0806	0.3276	0.3276
Entamoeba histolytica	hypothetical protein	0.0236	0.0741	0.0741
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0456	0.1717	0.1717
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0456	0.1717	0.1717
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0133	0.0282	0.0282
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0102	0.0145	0.0145
Giardia lamblia	Kinase, CMGC GSK	0.0075	0.0023	0.0023
Loa Loa (eye worm)	CMGC/CK2 protein kinase	0.2318	1	1
Loa Loa (eye worm)	hypothetical protein	0.0212	0.0631	0.0631
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0456	0.1717	0.1717
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0236	0.0741	0.0741
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0133	0.0282	0.0282
Leishmania major	protein kinase ck2 regulatory subunit, putative	0.0456	0.1717	0.1717
Entamoeba histolytica	protein kinase domain containing protein	0.0075	0.0023	0.0023
Schistosoma mansoni	serine/threonine protein kinase	0.0269	0.0885	0.0885
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.011	0.0177	0.0177
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0102	0.0145	0.0145
Plasmodium falciparum	casein kinase 2, alpha subunit	0.2318	1	1
Trichomonas vaginalis	protein kinase ck2-beta, putative	0.0133	0.0282	0.0282
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0456	0.1717	0.1717
Echinococcus granulosus	rho-associated protein kinase 1	0.02	0.058	0.058
Echinococcus multilocularis	dual specificity	0.0269	0.0885	0.0885
Entamoeba histolytica	protein kinase, putative	0.0269	0.0885	0.0885
Trypanosoma brucei	protein kinase, putative	0.0075	0.0023	0.0023
Echinococcus granulosus	protein kinase shaggy	0.0075	0.0023	0.0023
Echinococcus multilocularis	homeodomain interacting protein kinase 3	0.0806	0.3276	0.3276
Giardia lamblia	Kinase, CMGC GSK	0.0075	0.0023	0.0023
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.0456	0.1717	0.1717
Brugia malayi	Angiotensin-converting enzyme family protein	0.069	0.276	0.276
Brugia malayi	Csnk2b protein	0.0456	0.1717	0.1717
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0133	0.0282	0.0282
Loa Loa (eye worm)	CMGC/DYRK/HIPK protein kinase	0.0806	0.3276	0.3276
Brugia malayi	Dual-specificity tyrosine-phosphorylation regulated kinase 2	0.0269	0.0885	0.0885
Brugia malayi	Protein kinase domain containing protein	0.057	0.2227	0.2227
Entamoeba histolytica	protein kinase, putative	0.0236	0.0741	0.0741
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0133	0.0282	0.0282
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0133	0.0282	0.0282
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0133	0.0282	0.0282
Trichomonas vaginalis	CMGC family protein kinase	0.0269	0.0885	0.0885
Schistosoma mansoni	serine/threonine protein kinase	0.0236	0.0741	0.0741
Plasmodium falciparum	casein kinase II beta chain	0.0456	0.1717	0.1717
Entamoeba histolytica	protein kinase domain containing protein	0.0236	0.0741	0.0741
Giardia lamblia	Kinase, CMGC DYRK	0.0269	0.0885	0.0885
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0456	0.1717	0.1717
Brugia malayi	Protein kinase domain containing protein	0.0236	0.0741	0.0741
Plasmodium falciparum	glycogen synthase kinase 3	0.0075	0.0023	0.0023
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0456	0.1717	0.1717
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0456	0.1717	0.1717
Loa Loa (eye worm)	Csnk2b protein	0.0456	0.1717	0.1717
Echinococcus multilocularis	dual specificity	0.0269	0.0885	0.0885
Onchocerca volvulus	Casein kinase II subunit beta homolog	0.0456	0.1717	1
Trypanosoma brucei	Casein kinase II	0.2318	1	1
Onchocerca volvulus		0.0175	0.047	0.2638
Toxoplasma gondii	cell-cycle-associated protein kinase GSK, putative	0.0075	0.0023	0.0023
Entamoeba histolytica	protein kinase, putative	0.0075	0.0023	0.0023
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0075	0.0023	0.0023
Echinococcus granulosus	dual specificity	0.0236	0.0741	0.0741
Loa Loa (eye worm)	AGC/DMPK/ROCK protein kinase	0.057	0.2227	0.2227
Entamoeba histolytica	casein kinase, putative	0.2318	1	1
Toxoplasma gondii	cell-cycle-associated protein kinase DYRK2, putative	0.0269	0.0885	0.0885
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0456	0.1717	0.1717
Loa Loa (eye worm)	CMGC/DYRK/DYRK2 protein kinase	0.0269	0.0885	0.0885
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.069	0.276	0.276
Trypanosoma brucei	Casein kinase II subunit beta, putative	0.0456	0.1717	0.1717
Loa Loa (eye worm)	hypothetical protein	0.0212	0.0631	0.0631
Giardia lamblia	Casein kinase II beta chain	0.0456	0.1717	0.1717
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.0456	0.1717	0.1717
Schistosoma mansoni	serine/threonine protein kinase	0.0193	0.0546	0.0546
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.0133	0.0282	0.0282
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0133	0.0282	0.0282

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3 nM	Inhibition of ROCK2 by HTRF assay	ChEMBL.	21349713

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: CHEMBL1684220

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 1503309