TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 403.479 | Formula: C17H17N5O3S2
H donors: 3 H acceptors: 5 LogP: 1.34 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1scc(n1)c1ccncc1)NCc1cccc(c1)NS(=O)(=O)C
InChi: 1S/C17H17N5O3S2/c1-27(24,25)22-14-4-2-3-12(9-14)10-19-16(23)21-17-20-15(11-26-17)13-5-7-18-8-6-13/h2-9,11,22H,10H2,1H3,(H2,19,20,21,23)
InChiKey: RGEMRRIRNSUXOQ-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
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
Loa Loa (eye worm)	AGC/DMPK/ROCK 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
Echinococcus multilocularis	rho associated 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
Onchocerca volvulus		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
Onchocerca volvulus		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
Echinococcus granulosus	rho-associated protein kinase 1	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
Leishmania major	glycerol uptake protein, putative	0.0789	0.0497	0.5
Echinococcus multilocularis	zinc finger protein	0.8362	0.9104	0.9104
Loa Loa (eye worm)	AGC/DMPK/ROCK protein kinase	0.1092	0.0842	0.0363
Loa Loa (eye worm)	MBOAT family protein	0.9151	1	1
Echinococcus multilocularis	protein cysteine N palmitoyltransferase	0.9151	1	1
Entamoeba histolytica	hypothetical protein	0.0789	0.0497	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0789	0.0497	0.5
Trypanosoma cruzi	GUP1, putative	0.0789	0.0497	0.5
Onchocerca volvulus		0.0789	0.0497	1
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0789	0.0497	0.0497
Schistosoma mansoni	membrane-bound acyltransferase/hhat	0.0789	0.0497	0.0497
Trypanosoma cruzi	glycerol uptake protein, putative	0.0789	0.0497	0.5
Leishmania major	glycerol uptake protein, putative	0.0789	0.0497	0.5
Echinococcus multilocularis	Membrane bound O acyl transferase, MBOAT	0.0789	0.0497	0.0497
Trypanosoma cruzi	GUP1, putative	0.0789	0.0497	0.5
Echinococcus granulosus	sterol O acyltransferase 1	0.0789	0.0497	0.0497
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0789	0.0497	0.0497
Echinococcus multilocularis	diacylglycerol O acyltransferase 1	0.0789	0.0497	0.0497
Plasmodium falciparum	diacylglycerol O-acyltransferase	0.0789	0.0497	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0789	0.0497	0.5
Toxoplasma gondii	acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha	0.0789	0.0497	0.5
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0789	0.0497	0.5
Echinococcus granulosus	protein cysteine N palmitoyltransferase	0.9151	1	1
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0789	0.0497	0.0497
Brugia malayi	Protein kinase domain containing protein	0.1092	0.0842	0.0363
Echinococcus multilocularis	lysophospholipid acyltransferase 7	0.0789	0.0497	0.0497
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0789	0.0497	0.5
Schistosoma mansoni	zinc finger protein	0.9151	1	1
Schistosoma mansoni	sterol O-acyltransferase 1	0.0789	0.0497	0.0497
Trichomonas vaginalis	transmembrane protein nessy, putative	0.0789	0.0497	0.5
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0789	0.0497	0.5
Trichomonas vaginalis	porcupine, putative	0.0789	0.0497	0.5
Entamoeba histolytica	vacuolar protein sorting 26	0.0789	0.0497	0.5
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0789	0.0497	0.0497
Trypanosoma cruzi	glycerol uptake protein, putative	0.0789	0.0497	0.5
Echinococcus granulosus	Membrane bound O acyl transferase MBOAT	0.0789	0.0497	0.0497
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0789	0.0497	0.0497
Trypanosoma brucei	glycerol uptake protein, putative	0.0789	0.0497	0.5
Schistosoma mansoni	leukocyte receptor cluster (lrc) member 4 protein	0.0789	0.0497	0.0497
Echinococcus granulosus	zinc finger protein	0.8362	0.9104	0.9104
Trypanosoma cruzi	glycerol uptake protein, putative	0.0789	0.0497	0.5
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0789	0.0497	0.0497
Leishmania major	glycerol uptake protein, putative	0.0789	0.0497	0.5
Toxoplasma gondii	acyl-CoA:diacylglycerol acyltransferase 1-related enzyme	0.0789	0.0497	0.5
Schistosoma mansoni	diacylglycerol O-acyltransferase 1	0.0789	0.0497	0.0497
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0789	0.0497	0.0497
Schistosoma mansoni	hypothetical protein	0.0789	0.0497	0.0497
Echinococcus granulosus	diacylglycerol O acyltransferase 1	0.0789	0.0497	0.0497
Echinococcus granulosus	lysophospholipid acyltransferase 7	0.0789	0.0497	0.0497
Leishmania major	glycerol uptake protein, putative	0.0789	0.0497	0.5
Echinococcus granulosus	membrane bound acyltransferase:hhat	0.0789	0.0497	0.0497
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0789	0.0497	0.0497
Leishmania major	hypothetical protein, conserved	0.0789	0.0497	0.5
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0789	0.0497	0.0497
Echinococcus multilocularis	membrane bound acyltransferase:hhat	0.0789	0.0497	0.0497
Leishmania major	glycerol uptake protein, putative	0.0789	0.0497	0.5
Entamoeba histolytica	hypothetical protein, conserved	0.0789	0.0497	0.5
Toxoplasma gondii	hypothetical protein	0.0789	0.0497	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0789	0.0497	0.5
Trypanosoma brucei	glycerol uptake protein, putative	0.0789	0.0497	0.5
Plasmodium vivax	diacylglycerol O-acyltransferase, putative	0.0789	0.0497	0.5
Treponema pallidum	alginate O-acetylation protein (algI)	0.0789	0.0497	0.5
Echinococcus multilocularis	sterol O acyltransferase 1	0.0789	0.0497	0.0497

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 560 nM	Inhibition Assay	BINDINGDB.	No reference
IC50 (binding)	= 0.1 uM	Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay	ChEMBL.	23275831
IC50 (binding)	= 0.56 uM	Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay	ChEMBL.	23275831

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: CHEMBL3218015

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 1852034