TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 411.521 | Formula: C21H25N5O2S
H donors: 1 H acceptors: 4 LogP: 2.24 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Cc1cc(ccc1S(=O)(=O)NC1CCN(CC1)Cc1ccncc1)n1cccn1
InChi: 1S/C21H25N5O2S/c1-17-15-20(26-12-2-9-23-26)3-4-21(17)29(27,28)24-19-7-13-25(14-8-19)16-18-5-10-22-11-6-18/h2-6,9-12,15,19,24H,7-8,13-14,16H2,1H3
InChiKey: RJIDCHOBFSOOST-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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)	hypothetical protein	0.0416	0.2717	0.2717
Brugia malayi	p70 ribosomal S6 kinase beta	0.1206	0.9595	0.958
Trichomonas vaginalis	AGC family protein kinase	0.1253	1	1
Echinococcus multilocularis	protein kinase shaggy	0.0472	0.3202	0.1285
Loa Loa (eye worm)	cytochrome P450 family protein	0.0146	0.0367	0.0367
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0416	0.2717	0.2717
Loa Loa (eye worm)	CYP4Cod1	0.0146	0.0367	0.0367
Trypanosoma cruzi	Protein kinase B	0.085	0.6491	1
Echinococcus multilocularis	nervana 2	0.079	0.597	0.862
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0803	0.6086	0.8927
Trichomonas vaginalis	AGC family protein kinase	0.0416	0.2717	0.0157
Echinococcus multilocularis	rac serine:threonine kinase	0.085	0.6491	1
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0146	0.0367	0.5
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.0472	0.3202	0.1285
Entamoeba histolytica	protein kinase domain containing protein	0.0472	0.3202	0.0666
Entamoeba histolytica	PH domain containing protein kinase, putative	0.085	0.6491	0.5183
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.0472	0.3202	0.1285
Trichomonas vaginalis	AGC family protein kinase	0.1253	1	1
Onchocerca volvulus		0.0472	0.3202	0.5
Brugia malayi	intracellular kinase	0.0472	0.3202	0.2943
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0416	0.2717	0.2717
Entamoeba histolytica	protein kinase, putative	0.1253	1	1
Schistosoma mansoni	serine/threonine-protein kinase	0.085	0.6491	1
Entamoeba histolytica	protein kinase 2, putative	0.0803	0.6086	0.4627
Trichomonas vaginalis	AGC family protein kinase	0.1253	1	1
Schistosoma mansoni	serine/threonine-protein kinase	0.085	0.6491	1
Echinococcus granulosus	nervana 2	0.079	0.597	0.862
Echinococcus multilocularis	Glutaredoxin protein 5	0.079	0.597	0.862
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0416	0.2717	0.2717
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	0.0472	0.3202	1
Brugia malayi	Protein kinase domain containing protein	0.0416	0.2717	0.244
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0472	0.3202	0.3202
Giardia lamblia	Kinase, AGC PKA	0.0803	0.6086	1
Toxoplasma gondii	AGC kinase	0.1206	0.9595	1
Trichomonas vaginalis	AGC family protein kinase	0.0416	0.2717	0.0157
Trichomonas vaginalis	CMGC family protein kinase	0.0472	0.3202	0.0813
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.0472	0.3202	0.4629
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0416	0.2717	0.2717
Entamoeba histolytica	protein kinase, putative	0.1206	0.9595	0.9444
Trypanosoma brucei	protein kinase, putative	0.0472	0.3202	0.2943
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.079	0.597	0.862
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.085	0.6491	1
Trichomonas vaginalis	AGC family protein kinase	0.1253	1	1
Brugia malayi	Protein kinase domain containing protein	0.0416	0.2717	0.244
Trichomonas vaginalis	AGC family protein kinase	0.1253	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.0472	0.3202	0.0813
Entamoeba histolytica	protein kinase, putative	0.1253	1	1
Echinococcus granulosus	nervana 2	0.079	0.597	0.862
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0416	0.2717	0.2717
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.0803	0.6086	1
Entamoeba histolytica	protein kinase domain containing protein	0.0472	0.3202	0.0666
Entamoeba histolytica	protein kinase, putative	0.0472	0.3202	0.0666
Entamoeba histolytica	PH domain containing protein kinase, putative	0.085	0.6491	0.5183
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0472	0.3202	0.3202
Echinococcus granulosus	protein kinase shaggy	0.0472	0.3202	0.1285
Echinococcus multilocularis	nervana 2	0.079	0.597	0.862
Trichomonas vaginalis	AGC family protein kinase	0.1253	1	1
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.079	0.597	0.862
Brugia malayi	protein kinase C II.	0.0416	0.2717	0.244
Echinococcus granulosus	Glutaredoxin protein 5	0.079	0.597	0.862
Loa Loa (eye worm)	cytochrome P450 family protein	0.0146	0.0367	0.0367
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.0803	0.6086	1
Loa Loa (eye worm)	AGC/AKT protein kinase	0.1253	1	1
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.1206	0.9595	0.9595
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0416	0.2717	0.2717
Trichomonas vaginalis	AGC family protein kinase	0.0416	0.2717	0.0157
Trichomonas vaginalis	AGC family protein kinase	0.1253	1	1
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0803	0.6086	0.9339
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.0472	0.3202	0.1285
Brugia malayi	Hr1 repeat family protein	0.0416	0.2717	0.244
Trichomonas vaginalis	AGC family protein kinase	0.0463	0.3122	0.0704
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0803	0.6086	0.8927
Trypanosoma brucei	rac serine-threonine kinase, putative	0.1253	1	1
Echinococcus granulosus	serine/threonine protein kinase	0.085	0.6491	1
Echinococcus granulosus	serine threonine protein kinase nrc	0.0803	0.6086	0.8927

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (ADMET)	= 32 uM	Cytotoxicity against human THP1 cells assessed as cell viability after 72 hrs by resazurin staining-based fluorimetric analysis	ChEMBL.	25221657
MIC (functional)	= 0.8 uM	Antimicrobial activity against Mycobacterium tuberculosis clinical isolate assessed as growth inhibition after 5 days by microdilution method	ChEMBL.	25221657
MIC (functional)	> 200 uM	Antimicrobial activity against Escherichia coli	ChEMBL.	25221657

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: CHEMBL3335467

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 930414