TDR Targets

Basic information

Technical information

TDR Targets ID: 339519
Name: (2Z)-5-bromo-3-ethyl-2-[(1-ethylquinolin-1-iu m-2-yl)methylidene]-1,3-benzothiazole
MW: 412.366 | Formula: C21H20BrN2S+
H donors: 0 H acceptors: 0 LogP: 6.51 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CC[n+]1c(/C=c/2\ccc3c(n2CC)cccc3)sc2c1cc(Br)cc2
InChi: 1S/C21H20BrN2S/c1-3-23-17(11-9-15-7-5-6-8-18(15)23)14-21-24(4-2)19-13-16(22)10-12-20(19)25-21/h5-14H,3-4H2,1-2H3/q+1
InChiKey: KXNYWKSRPDRTPG-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

(2Z)-5-bromo-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylene]-1,3-benzothiazole
(2Z)-5-bromo-3-ethyl-2-[(1-ethyl-2-quinolin-1-iumyl)methylene]-1,3-benzothiazole
2-[(Z)-(5-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-ethylquinolin-1-ium
2-[(Z)-(5-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-ethyl-quinolin-1-ium

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
Echinococcus granulosus	cyclin y	0.00637757	0.0379119	0.0379119
Trichomonas vaginalis	cyclin D, putative	0.0249577	0.182721	0.711033
Entamoeba histolytica	hypothetical protein	0.00637757	0.0379119	0.072171
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0394062	0.295329	0.293426
Echinococcus granulosus	cyclin dependent kinase 5	0.00427861	0.0215531	0.0215531
Trypanosoma cruzi	cyclin 9, putative	0.00637757	0.0379119	0.072171
Trypanosoma cruzi	cyclin, putative	0.0333618	0.24822	1
Schistosoma mansoni	cyclin B	0.0333618	0.24822	0.24822
Echinococcus granulosus	cyclin G2	0.00637757	0.0379119	0.0379119
Trichomonas vaginalis	cyclins, putative	0.0249577	0.182721	0.711033
Echinococcus multilocularis	cyclins	0.0249577	0.182721	0.178885
Plasmodium vivax	cyclin dependent kinase binding protein, putative	0.00637757	0.0379119	1
Trichomonas vaginalis	conserved hypothetical protein	0.00637757	0.0379119	0.072171
Giardia lamblia	Hypothetical protein	0.00637757	0.0379119	0.072171
Echinococcus multilocularis	roundabout 2	0.0024846	0.00757105	0.00291307
Echinococcus granulosus	G2:mitotic specific cyclin B3	0.0394062	0.295329	0.295329
Brugia malayi	cell division control protein 2 homolog	0.00427861	0.0215531	0.0189104
Entamoeba histolytica	cyclin, domain containing protein	0.00637757	0.0379119	0.072171
Schistosoma mansoni	cyclin B3	0.0394062	0.295329	0.295329
Brugia malayi	Cyclin, N-terminal domain containing protein	0.00637757	0.0379119	0.0353133
Schistosoma mansoni	cyclin d	0.129821	1	1
Plasmodium vivax	cyclin homologue, putative	0.00637757	0.0379119	1
Trichomonas vaginalis	conserved hypothetical protein	0.0249577	0.182721	0.711033
Entamoeba histolytica	cyclin family protein	0.0249577	0.182721	0.711033
Brugia malayi	Cyclin, N-terminal domain containing protein	0.00637757	0.0379119	0.0353133
Trichomonas vaginalis	cyclins, putative	0.00637757	0.0379119	0.072171
Echinococcus multilocularis	cyclins	0.0249577	0.182721	0.178885
Giardia lamblia	Hypothetical protein	0.0249577	0.182721	0.711033
Trypanosoma brucei	cyclin 9	0.00637757	0.0379119	0.072171
Trichomonas vaginalis	cyclin B, putative	0.0249577	0.182721	0.711033
Trypanosoma brucei	cyclin 3	0.00637757	0.0379119	0.072171
Echinococcus granulosus	cdk5 and abl1 enzyme substrate 1	0.00637757	0.0379119	0.0379119
Echinococcus granulosus	basic fibroblast growth factor receptor 1 A	0.0325877	0.242187	0.242187
Schistosoma mansoni	serine/threonine protein kinase	0.00427861	0.0215531	0.0215531
Giardia lamblia	Hypothetical protein	0.00637757	0.0379119	0.072171
Trichomonas vaginalis	cyclins, putative	0.0333618	0.24822	1
Echinococcus granulosus	cyclins	0.0249577	0.182721	0.182721
Trichomonas vaginalis	cyclins, putative	0.0147816	0.103411	0.361138
Echinococcus multilocularis	cyclin G2	0.00637757	0.0379119	0.0333963
Loa Loa (eye worm)	hypothetical protein	0.123443	0.950295	0.950295
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0018588	0.00269373	0.00269373
Echinococcus granulosus	cyclin G2	0.00637757	0.0379119	0.0379119
Trichomonas vaginalis	cyclin B, putative	0.0333618	0.24822	1
Brugia malayi	hypothetical protein	0.00637757	0.0379119	0.0353133
Brugia malayi	Cyclin C	0.00637757	0.0379119	0.0353133
Loa Loa (eye worm)	cyclin domain-containing protein	0.036858	0.275469	0.275469
Echinococcus multilocularis	cyclin dependent kinase 5	0.00427861	0.0215531	0.0169608
Giardia lamblia	Cyclin B-like protein	0.00637757	0.0379119	0.072171
Loa Loa (eye worm)	hypothetical protein	0.00418814	0.0208481	0.0208481
Schistosoma mansoni	tyrosine kinase	0.00168908	0.00137093	0.00137093
Echinococcus granulosus	cyclin B	0.0333618	0.24822	0.24822
Loa Loa (eye worm)	cyclin fold protein 1 variant b	0.00637757	0.0379119	0.0379119
Echinococcus multilocularis	cyclins	0.0249577	0.182721	0.178885
Schistosoma mansoni	cyclin G2	0.00637757	0.0379119	0.0379119
Echinococcus granulosus	cyclin dependent kinase 1	0.00427861	0.0215531	0.0215531
Trichomonas vaginalis	cyclin B, putative	0.00637757	0.0379119	0.072171
Toxoplasma gondii	hypothetical protein	0.00637757	0.0379119	0.146765
Echinococcus multilocularis	Cyclin L1	0.00637757	0.0379119	0.0333963
Brugia malayi	Cyclin, N-terminal domain containing protein	0.036858	0.275469	0.273512
Entamoeba histolytica	cyclin, domain containing protein	0.00637757	0.0379119	0.072171
Trypanosoma brucei	cyclin dependent kinase-binding protein, putative	0.00637757	0.0379119	0.072171
Schistosoma mansoni	Cyclin fold protein	0.00637757	0.0379119	0.0379119
Plasmodium falciparum	cyclin	0.0249577	0.182721	1
Echinococcus granulosus	Cyclin L1	0.00637757	0.0379119	0.0379119
Echinococcus multilocularis	cyclin	0.00637757	0.0379119	0.0333963
Loa Loa (eye worm)	CYL-1 protein	0.00637757	0.0379119	0.0379119
Echinococcus granulosus	cyclin dependent kinase	0.00427861	0.0215531	0.0215531
Echinococcus multilocularis	cyclin y	0.00637757	0.0379119	0.0333963
Echinococcus multilocularis	cyclins	0.0249577	0.182721	0.178885
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.00427861	0.0215531	0.0215531
Trichomonas vaginalis	cyclin D, putative	0.0249577	0.182721	0.711033
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.00637757	0.0379119	0.101502
Trichomonas vaginalis	cyclins, putative	0.0333618	0.24822	1
Entamoeba histolytica	cyclin, putative	0.0333618	0.24822	1
Trichomonas vaginalis	conserved hypothetical protein	0.00637757	0.0379119	0.072171
Schistosoma mansoni	g1/s-specific cyclin C	0.00637757	0.0379119	0.0379119
Trichomonas vaginalis	cyclin B, putative	0.0333618	0.24822	1
Echinococcus multilocularis	cyclin y	0.00637757	0.0379119	0.0333963
Leishmania major	cyclin 9, putative	0.00637757	0.0379119	0.072171
Loa Loa (eye worm)	cyclin domain-containing protein	0.0394062	0.295329	0.295329
Loa Loa (eye worm)	cyclin domain-containing protein	0.00637757	0.0379119	0.0379119
Plasmodium falciparum	cyclin dependent kinase binding protein, putative	0.00637757	0.0379119	0.101502
Echinococcus granulosus	cyclins	0.0249577	0.182721	0.182721
Trichomonas vaginalis	conserved hypothetical protein	0.00637757	0.0379119	0.072171
Echinococcus granulosus	fibroblast growth factor receptor 4	0.0325877	0.242187	0.242187
Entamoeba histolytica	cyclin, putative	0.0249577	0.182721	0.711033
Trichomonas vaginalis	cyclin B3, putative	0.00637757	0.0379119	0.072171
Echinococcus granulosus	cyclin A3 4	0.00637757	0.0379119	0.0379119
Echinococcus granulosus	cyclins	0.0249577	0.182721	0.182721
Brugia malayi	Cyclin, N-terminal domain containing protein	0.00637757	0.0379119	0.0353133
Brugia malayi	cyclin fold protein 1 variant b	0.00637757	0.0379119	0.0353133
Trypanosoma cruzi	mitotic cyclin, putative	0.00637757	0.0379119	0.072171
Echinococcus multilocularis	cyclin b3	0.0249577	0.182721	0.178885
Trypanosoma cruzi	cyclin, putative	0.0333618	0.24822	1
Echinococcus multilocularis	cyclin B	0.0333618	0.24822	0.244692
Schistosoma mansoni	hypothetical protein	0.00637757	0.0379119	0.0379119
Echinococcus multilocularis	G2:mitotic specific cyclin B3	0.0394062	0.295329	0.292021
Schistosoma mansoni	cyclin G	0.00637757	0.0379119	0.0379119
Echinococcus granulosus	G1:S specific cyclin D1	0.129821	1	1
Loa Loa (eye worm)	cyclin domain-containing protein	0.00637757	0.0379119	0.0379119
Schistosoma mansoni	cyclin l	0.00637757	0.0379119	0.0379119
Loa Loa (eye worm)	hypothetical protein	0.0024846	0.00757105	0.00757105
Toxoplasma gondii	hypothetical protein	0.0185801	0.133016	1
Brugia malayi	Cyclin, N-terminal domain containing protein	0.129821	1	1
Giardia lamblia	G2/mitotic-specific cyclin B	0.0333618	0.24822	1
Loa Loa (eye worm)	TK protein kinase	0.0335591	0.249758	0.249758
Brugia malayi	Protein kinase domain containing protein	0.00427861	0.0215531	0.0189104
Brugia malayi	Cyclin, N-terminal domain containing protein	0.00637757	0.0379119	0.0353133
Echinococcus multilocularis	cyclin dependent kinase 1	0.00427861	0.0215531	0.0169608
Echinococcus multilocularis	cyclin A3 4	0.00637757	0.0379119	0.0333963
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.00427861	0.0215531	0.0215531
Trypanosoma cruzi	cyclin 6, putative	0.0333618	0.24822	1
Echinococcus granulosus	cyclin t1	0.00637757	0.0379119	0.0379119
Schistosoma mansoni	cyclin k	0.00637757	0.0379119	0.0379119
Trichomonas vaginalis	conserved hypothetical protein	0.00637757	0.0379119	0.072171
Echinococcus multilocularis	fibroblast growth factor receptor 4	0.0325877	0.242187	0.238631
Trichomonas vaginalis	cyclins, putative	0.0333618	0.24822	1
Echinococcus granulosus	oligomeric golgi complex subunit 3	0.00637757	0.0379119	0.0379119
Trichomonas vaginalis	cyclin D, putative	0.00637757	0.0379119	0.072171
Leishmania major	mitotic cyclin, putative	0.00637757	0.0379119	0.072171
Trichomonas vaginalis	cyclin B, putative	0.0333618	0.24822	1
Entamoeba histolytica	cyclin C, putative	0.00637757	0.0379119	0.072171
Echinococcus multilocularis	G1:S specific cyclin D1	0.129821	1	1
Loa Loa (eye worm)	hypothetical protein	0.129821	1	1
Echinococcus granulosus	cyclin k	0.00637757	0.0379119	0.0379119
Trichomonas vaginalis	cyclin B, putative	0.00637757	0.0379119	0.072171
Schistosoma mansoni	nephrin	0.00211258	0.00467159	0.00467159
Echinococcus granulosus	cyclins	0.00637757	0.0379119	0.0379119
Schistosoma mansoni	proteasome subunit alpha 1 (T01 family)	0.00637757	0.0379119	0.0379119
Loa Loa (eye worm)	cyclin domain-containing protein	0.00637757	0.0379119	0.0379119
Leishmania major	CYC2-like cyclin, putative,cyclin 6, putative	0.0333618	0.24822	1
Echinococcus multilocularis	cyclin t1	0.00637757	0.0379119	0.0333963
Echinococcus multilocularis	basic fibroblast growth factor receptor 1 A	0.0325877	0.242187	0.238631
Toxoplasma gondii	cyclin 4, putative	0.00637757	0.0379119	0.146765
Echinococcus multilocularis	cyclin k	0.00637757	0.0379119	0.0333963
Echinococcus multilocularis	cyclin dependent kinase	0.00427861	0.0215531	0.0169608
Schistosoma mansoni	serine/threonine protein kinase	0.00427861	0.0215531	0.0215531
Echinococcus multilocularis	cyclins	0.0249577	0.182721	0.178885
Giardia lamblia	Cyclin fold protein 1, putative	0.00637757	0.0379119	0.072171
Trichomonas vaginalis	cyclins, putative	0.0333618	0.24822	1
Trichomonas vaginalis	cyclins, putative	0.00637757	0.0379119	0.072171
Plasmodium vivax	hypothetical protein, conserved	0.00637757	0.0379119	1
Trypanosoma cruzi	CYC2-like cyclin, putative	0.0333618	0.24822	1
Echinococcus granulosus	cyclins	0.0249577	0.182721	0.182721
Trypanosoma brucei	mitotic cyclin	0.00637757	0.0379119	0.072171
Brugia malayi	hypothetical protein	0.00637757	0.0379119	0.0353133
Loa Loa (eye worm)	cyclin C	0.00637757	0.0379119	0.0379119
Loa Loa (eye worm)	hypothetical protein	0.00840406	0.0537059	0.0537059
Loa Loa (eye worm)	hypothetical protein	0.00637757	0.0379119	0.0379119
Leishmania major	cyclin	0.0333618	0.24822	1
Trypanosoma cruzi	hypothetical protein, conserved	0.00637757	0.0379119	0.072171
Trypanosoma cruzi	mitotic cyclin, putative	0.00637757	0.0379119	0.072171
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0333618	0.24822	0.24619
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.00427861	0.0215531	0.0215531
Trichomonas vaginalis	cyclin A, putative	0.0333618	0.24822	1
Echinococcus multilocularis	cdk5 and abl1 enzyme substrate 1	0.00637757	0.0379119	0.0333963
Echinococcus multilocularis	cyclin B3 1	0.0249577	0.182721	0.178885
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0333618	0.24822	0.24619
Echinococcus granulosus	roundabout 2	0.0024846	0.00757105	0.00757105
Echinococcus multilocularis	cyclins	0.0249577	0.182721	0.178885
Onchocerca volvulus		0.0333618	0.24822	1
Trichomonas vaginalis	cyclin B3, putative	0.00637757	0.0379119	0.072171
Schistosoma mansoni	cyclins	0.0249577	0.182721	0.182721
Loa Loa (eye worm)	cyclin domain-containing protein	0.00637757	0.0379119	0.0379119
Echinococcus granulosus	cyclin	0.00637757	0.0379119	0.0379119
Trichomonas vaginalis	cyclin B3, putative	0.0249577	0.182721	0.711033
Brugia malayi	Cyclin, N-terminal domain containing protein	0.00637757	0.0379119	0.0353133
Entamoeba histolytica	cyclin family protein	0.0249577	0.182721	0.711033
Trichomonas vaginalis	cyclin A, putative	0.00637757	0.0379119	0.072171
Schistosoma mansoni	tyrosine kinase	0.0325877	0.242187	0.242187
Plasmodium vivax	cyclin 4, putative	0.00637757	0.0379119	1
Toxoplasma gondii	cyclin, N-terminal domain-containing protein	0.00637757	0.0379119	0.146765
Echinococcus granulosus	cyclin y	0.00637757	0.0379119	0.0379119
Loa Loa (eye worm)	hypothetical protein	0.0024846	0.00757105	0.00757105
Toxoplasma gondii	cyclin dependent kinase binding protein	0.00637757	0.0379119	0.146765
Echinococcus granulosus	neuroglian	0.00211258	0.00467159	0.00467159
Toxoplasma gondii	cyclin domain protein, cyclin H family protein	0.00637757	0.0379119	0.146765
Trichomonas vaginalis	cyclin B, putative	0.0333618	0.24822	1
Echinococcus granulosus	twitchin	0.00220305	0.00537668	0.00537668
Echinococcus granulosus	cyclin B3 1	0.0249577	0.182721	0.182721
Echinococcus multilocularis	oligomeric golgi complex subunit 3	0.00637757	0.0379119	0.0333963
Plasmodium falciparum	cyclin 1	0.00637757	0.0379119	0.101502
Loa Loa (eye worm)	hypothetical protein	0.0333618	0.24822	0.24822
Echinococcus granulosus	cyclin b3	0.0249577	0.182721	0.182721
Echinococcus multilocularis	cyclin dependent kinase 1	0.00427861	0.0215531	0.0169608
Schistosoma mansoni	hypothetical protein	0.00637757	0.0379119	0.0379119
Leishmania major	mitotic cyclin, putative	0.00637757	0.0379119	0.072171
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.00427861	0.0215531	0.0215531
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0335591	0.249758	0.247732
Loa Loa (eye worm)	cyclin domain-containing protein	0.00637757	0.0379119	0.0379119
Trypanosoma brucei	mitotic cyclin 6	0.0333618	0.24822	1
Echinococcus granulosus	cyclins	0.0249577	0.182721	0.182721
Echinococcus multilocularis	cyclins	0.0249577	0.182721	0.178885
Echinococcus multilocularis	cyclin G2	0.00637757	0.0379119	0.0333963
Loa Loa (eye worm)	hypothetical protein	0.0333618	0.24822	0.24822
Giardia lamblia	Cyclin A	0.0249577	0.182721	0.711033

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		NOVARTIS: Antimalarial liver stage activity measured as a greater than 50% reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells at 10uM compound concentration, determined by immuno-fluorescence.	ChEMBL.	22096101
CC50	> 10 uM	NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7)	ChEMBL.	18579783
EC50 (functional)	= 0.645 uM	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
EC50 (functional)	= 1.084 uM	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
GI50 (functional)	> 10 uM	Inhibition of LPS/IFN gamma stimulated RAW264.7 cells determined by MTS assay	ChEMBL.	15808462
GI50 (functional)	> 10 uM	Inhibition of LPS/IFN gamma stimulated RAW264.7 cells determined by MTS assay	ChEMBL.	15808462
IC50 (functional)	= 241 nM	Suppression of nitric oxide production in the LPS/IFN gamma stimulated RAW264.7 cells	ChEMBL.	15808462
IC50 (functional)	= 241 nM	Suppression of nitric oxide production in the LPS/IFN gamma stimulated RAW264.7 cells	ChEMBL.	15808462

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	15808462
Plasmodium falciparum	ChEMBL23	18579783

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: CHEMBL369895
PubChem: 22310332

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 339519