TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 409.341 | Formula: C18H21BrN2O2S
H donors: 0 H acceptors: 2 LogP: 5.12 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1ccc(cc1/C=C/1\SC2N(C1=O)C1C(N2)CCCC1)Br
InChi: 1S/C18H13BrN2O2S/c1-2-23-15-8-7-12(19)9-11(15)10-16-17(22)21-14-6-4-3-5-13(14)20-18(21)24-16/h3-10H,2H2,1H3/b16-10-
InChiKey: MLTPHCIQPLOBAX-YBEGLDIGSA-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

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
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0146	0.322	0.3191
Schistosoma mansoni	cell adhesion molecule	0.0012	0.011	0.02
Schistosoma mansoni	hypothetical protein	0.0035	0.065	0.1791
Echinococcus multilocularis	p21 activated protein kinase 1 Dpak1	0.0017	0.0228	0.052
Loa Loa (eye worm)	AGC/DMPK/ROCK protein kinase	0.0439	1	1
Loa Loa (eye worm)	STE/STE20/PAKB protein kinase	0.0178	0.3964	0.3964
Entamoeba histolytica	protein kinase domain containing protein	0.0056	0.1132	1
Brugia malayi	serine/threonine-protein kinase PAK 7	0.0178	0.3964	0.3938
Echinococcus granulosus	serine:threonine protein kinase PAK 4	0.0163	0.3615	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0164	0.0164
Entamoeba histolytica	serine/threonine protein kinase 6, putative	0.0056	0.1132	1
Brugia malayi	serine/threonine kinase 12	0.0056	0.1132	0.1094
Echinococcus granulosus	p21 activated protein kinase 1 Dpak1	0.0017	0.0228	0.052
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0042	0.0042
Giardia lamblia	Aurora kinase	0.0056	0.1132	1
Onchocerca volvulus		0.014	0.3087	0.8595
Echinococcus granulosus	PAK box P21 Rho binding	0.0015	0.0183	0.0394
Schistosoma mansoni	protein kinase	0.0056	0.1132	0.3208
Echinococcus granulosus	serine:threonine protein kinase PAK 3	0.0017	0.0228	0.052
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0042	0.0042
Trichomonas vaginalis	CMGC family protein kinase	0.0048	0.0945	0.8026
Entamoeba histolytica	protein kinase, putative	0.0017	0.0228	0.0472
Schistosoma mansoni	serine/threonine protein kinase	0.0142	0.3132	0.91
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0012	0.011	0.019
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0048	0.0945	0.0945
Echinococcus granulosus	neural Wiskott Aldrich syndrome protein	0.0015	0.0183	0.0394
Trichomonas vaginalis	STE family protein kinase	0.0017	0.0228	0.0472
Trichomonas vaginalis	STE family protein kinase	0.0017	0.0228	0.0472
Echinococcus multilocularis	serine:threonine protein kinase 12 B	0.0056	0.1132	0.3049
Plasmodium falciparum	serine/threonine protein kinase, putative	0.0056	0.1132	1
Trichomonas vaginalis	AGC family protein kinase	0.0056	0.1132	1
Echinococcus multilocularis	neuroglian	0.0011	0.0096	0.0149
Entamoeba histolytica	hypothetical protein	0.0035	0.065	0.4925
Entamoeba histolytica	protein kinase , putative	0.0056	0.1132	1
Echinococcus multilocularis	PAK box P21 Rho binding	0.0017	0.0228	0.052
Entamoeba histolytica	protein kinase, putative	0.0056	0.1132	1
Brugia malayi	P21-Rho-binding domain containing protein	0.0015	0.0183	0.0142
Loa Loa (eye worm)	hypothetical protein	0.0012	0.011	0.011
Echinococcus granulosus	neuroglian	0.0011	0.0096	0.0149
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0042	0.0042
Schistosoma mansoni	wiskott-aldrich syndrome protein	0.0015	0.0183	0.0415
Entamoeba histolytica	hypothetical protein	0.0035	0.065	0.4925
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.0048	0.0945	0.2525
Plasmodium vivax	serine/threonine protein kinase 6, putative	0.0056	0.1132	1
Entamoeba histolytica	hypothetical protein	0.0035	0.065	0.4925
Schistosoma mansoni	serine/threonine protein kinase	0.0016	0.0202	0.0471
Brugia malayi	Protein kinase domain	0.0017	0.0228	0.0186
Brugia malayi	intracellular kinase	0.0048	0.0945	0.0906
Entamoeba histolytica	protein kinase, putative	0.0056	0.1132	1
Entamoeba histolytica	serine/threonine- protein kinase 6 , putative	0.0056	0.1132	1
Entamoeba histolytica	p21-activated kinase	0.0017	0.0228	0.0472
Brugia malayi	serine/threonine-protein kinase 6	0.0056	0.1132	0.1094
Onchocerca volvulus		0.0142	0.3132	0.8775
Echinococcus granulosus	twitchin	0.0013	0.014	0.0274
Echinococcus granulosus	serine:threonine protein kinase PAK 3	0.0017	0.0228	0.052
Loa Loa (eye worm)	AUR protein kinase	0.0056	0.1132	0.1132
Entamoeba histolytica	protein kinase, putative	0.0017	0.0228	0.0472
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0146	0.322	0.322
Echinococcus multilocularis	protein kinase shaggy	0.0048	0.0945	0.2525
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.065	0.1791
Echinococcus multilocularis	aurora kinase A	0.0056	0.1132	0.3049
Entamoeba histolytica	protein kinase domain containing protein	0.0048	0.0945	0.8026
Echinococcus multilocularis	neural Wiskott Aldrich syndrome protein	0.0015	0.0183	0.0394
Entamoeba histolytica	protein kinase, putative	0.0048	0.0945	0.8026
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0183	0.0183
Entamoeba histolytica	serine/threonine- protein kinase 6, putative	0.0056	0.1132	1
Schistosoma mansoni	nephrin	0.0011	0.0096	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0164	0.0164
Onchocerca volvulus		0.0133	0.2925	0.7943
Trichomonas vaginalis	AGC family protein kinase	0.0056	0.1132	1
Entamoeba histolytica	protein kinase domain containing protein	0.0048	0.0945	0.8026
Giardia lamblia	Kinase, CMGC GSK	0.0048	0.0945	0.7928
Echinococcus granulosus	proto oncogene serine:threonine protein kinase	0.0155	0.3438	0.9504
Schistosoma mansoni	tyrosine kinase	0.0016	0.0202	0.0471
Schistosoma mansoni	serine/threonine protein kinase	0.0155	0.3438	1
Echinococcus multilocularis	serine:threonine protein kinase PAK 4	0.0163	0.3615	1
Giardia lamblia	Kinase, CMGC GSK	0.0048	0.0945	0.7928
Brugia malayi	WH1 domain containing protein	0.0015	0.0183	0.0142
Echinococcus multilocularis	proto oncogene serine:threonine protein kinase	0.0155	0.3438	0.9504
Loa Loa (eye worm)	P21-Rho-binding domain-containing protein	0.0015	0.0183	0.0183
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.0048	0.0945	0.2525
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.065	0.1702
Schistosoma mansoni	protein kinase	0.0015	0.0183	0.0415
Schistosoma mansoni	serine/threonine protein kinase	0.0056	0.1132	0.3208
Echinococcus multilocularis	rho associated protein kinase	0.0142	0.3132	0.8649
Entamoeba histolytica	hypothetical protein	0.0035	0.065	0.4925
Echinococcus granulosus	aurora kinase A	0.0056	0.1132	0.3049
Trichomonas vaginalis	STE family protein kinase	0.0017	0.0228	0.0472
Leishmania major	protein kinase, putative	0.0056	0.1132	1
Echinococcus granulosus	serine:threonine protein kinase 12 B	0.0056	0.1132	0.3049
Trichomonas vaginalis	STE family protein kinase	0.0017	0.0228	0.0472
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0048	0.0945	0.0945
Echinococcus multilocularis	serine:threonine protein kinase PAK 3	0.0017	0.0228	0.052
Echinococcus multilocularis	PAK box P21 Rho binding	0.0015	0.0183	0.0394
Loa Loa (eye worm)	CAMK/PIM protein kinase	0.0155	0.3438	0.3438
Trypanosoma cruzi	aurora B kinase, putative	0.0056	0.1132	1
Echinococcus multilocularis	roundabout 2	0.0014	0.0164	0.0339
Schistosoma mansoni	protein kinase	0.0017	0.0228	0.0547
Brugia malayi	Serine/threonine-protein kinase Pim-3	0.0155	0.3438	0.341
Entamoeba histolytica	protein kinase, putative	0.0017	0.0228	0.0472
Onchocerca volvulus	Tyrosine kinase homolog	0.0136	0.2997	0.8232
Schistosoma mansoni	hypothetical protein	0.0015	0.0183	0.0415
Brugia malayi	hypothetical protein	0.0035	0.065	0.0611
Loa Loa (eye worm)	CAMK/PIM protein kinase	0.0155	0.3438	0.3438
Echinococcus granulosus	3'partial\|serine:threonine protein kinase PAK 2	0.0015	0.0183	0.0394
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.065	0.1702
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0042	0.0042
Trichomonas vaginalis	STE family protein kinase	0.0017	0.0228	0.0472
Echinococcus granulosus	roundabout 2	0.0014	0.0164	0.0339
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0042	0.0042
Schistosoma mansoni	hypothetical protein	0.0015	0.0183	0.0415
Loa Loa (eye worm)	AUR protein kinase	0.0056	0.1132	0.1132
Schistosoma mansoni	protein kinase	0.0017	0.0228	0.0547
Brugia malayi	Protein kinase domain containing protein	0.0155	0.3438	0.341
Trypanosoma brucei	aurora B kinase	0.0056	0.1132	1
Schistosoma mansoni	hypothetical protein	0.0015	0.0183	0.0415
Toxoplasma gondii	aurora kinase	0.0056	0.1132	1
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0042	0.0042
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.0048	0.0945	0.2657
Loa Loa (eye worm)	AUR protein kinase	0.0056	0.1132	0.1132
Echinococcus granulosus	rho-associated protein kinase 1	0.0142	0.3132	0.8649
Trichomonas vaginalis	AGC family protein kinase	0.0056	0.1132	1
Trichomonas vaginalis	AGC family protein kinase	0.0056	0.1132	1
Onchocerca volvulus	Serine\/threonine protein kinase homolog	0.0155	0.3438	1
Brugia malayi	serine/threonine protein kinase 6	0.0056	0.1132	0.1094
Trichomonas vaginalis	CMGC family protein kinase	0.0048	0.0945	0.8026
Entamoeba histolytica	protein kinase, putative	0.0017	0.0228	0.0472
Echinococcus multilocularis	serine:threonine protein kinase PAK 3	0.0017	0.0228	0.052
Schistosoma mansoni	protein kinase	0.0017	0.0228	0.0547
Echinococcus granulosus	protein kinase shaggy	0.0048	0.0945	0.2525
Brugia malayi	P21-Rho-binding domain containing protein	0.0015	0.0183	0.0142

Activities

No activities found for this compound.

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: CHEMBL2391018

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1781186