TDR Targets

Basic information

Technical information

TDR Targets ID: 1605194
Name: methyl 3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2 -yl)ethenyl]pyrrolo[5,1-b][1,3]benzothiazole- 1-carboxylate iodide
MW: 546.444 | Formula: C23H19IN2O2S2
H donors: 0 H acceptors: 1 LogP: 8.18 Rotable bonds: 5
Rule of 5 violations (Lipinski): 2
SMILES: CC[n+]1c(/C=C/c2cc(n3c2sc2c3cccc2)C(=O)OC)sc2c1cccc2.[I-]
InChi: 1S/C23H19N2O2S2.HI/c1-3-24-16-8-4-6-10-19(16)28-21(24)13-12-15-14-18(23(26)27-2)25-17-9-5-7-11-20(17)29-22(15)25;/h4-14H,3H2,1-2H3;1H/q+1;/p-1
InChiKey: XCEYHYKIBZIKSD-UHFFFAOYSA-M

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

methyl 3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]pyrrolo[5,1-b][1,3]benzothiazole-1-carboxylate iodide
methyl 3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]pyrrolo[5,1-b][1,3]benzothiazole-1-carboxylate iodide
methyl 3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]pyrrolo[5,1-b][1,3]benzothiazole-1-carboxylate iodide
3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]-1-pyrrolo[5,1-b][1,3]benzothiazolecarboxylic acid methyl ester iodide
3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]-1-pyrrolo[5,1-b][1,3]benzothiazolecarboxylic acid methyl ester iodide
3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]pyrrolo[5,1-b][1,3]benzothiazole-1-carboxylic acid methyl ester iodide
3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]pyrrolo[5,1-b][1,3]benzothiazole-1-carboxylic acid methyl ester iodide
ANTINEOPLASTIC-651710
NSC651710

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
Schistosoma mansoni	protein kinase	0.011	1	1
Trichomonas vaginalis	AGC family protein kinase	0.011	1	1
Echinococcus granulosus	3-phosphoinositide-dependent protein kinase 1	0.0048	0.3502	0.3502
Brugia malayi	p70 ribosomal S6 kinase beta	0.0042	0.279	0.279
Echinococcus multilocularis	rac serine:threonine kinase	0.0028	0.1367	0.1367
Schistosoma mansoni	serine/threonine protein kinase	0.011	1	1
Toxoplasma gondii	aurora kinase	0.011	1	1
Echinococcus granulosus	Glutaredoxin protein 5	0.0026	0.1194	0.1194
Brugia malayi	Protein kinase domain containing protein	0.0042	0.279	0.279
Trichomonas vaginalis	AGC family protein kinase	0.0042	0.279	0.279
Echinococcus multilocularis	nervana 2	0.0026	0.1194	0.1194
Entamoeba histolytica	protein kinase, putative	0.011	1	1
Loa Loa (eye worm)	AUR protein kinase	0.011	1	1
Loa Loa (eye worm)	AUR protein kinase	0.011	1	1
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0028	0.1367	0.1367
Echinococcus granulosus	serine/threonine protein kinase	0.0028	0.1367	0.1367
Trichomonas vaginalis	AGC family protein kinase	0.0042	0.279	0.279
Entamoeba histolytica	protein kinase 2, putative	0.0028	0.1367	0.1367
Entamoeba histolytica	protein kinase, putative	0.0048	0.3502	0.3502
Brugia malayi	Protein kinase domain containing protein	0.0048	0.3502	0.3502
Trichomonas vaginalis	AGC family protein kinase	0.0042	0.279	0.279
Brugia malayi	serine/threonine-protein kinase 6	0.011	1	1
Echinococcus multilocularis	nervana 2	0.0026	0.1194	0.1194
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0028	0.1367	0.1367
Schistosoma mansoni	serine/threonine-protein kinase	0.0028	0.1367	0.1367
Trichomonas vaginalis	AGC family protein kinase	0.0042	0.279	0.279
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0042	0.279	0.279
Trichomonas vaginalis	AGC family protein kinase	0.011	1	1
Echinococcus granulosus	serine threonine protein kinase nrc	0.0028	0.1367	0.1367
Echinococcus multilocularis	aurora kinase A	0.011	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0042	0.279	0.279
Brugia malayi	phosphoinositide-dependent protein kinase I	0.0048	0.3502	0.3502
Entamoeba histolytica	serine/threonine- protein kinase 6 , putative	0.011	1	1
Trypanosoma cruzi	aurora B kinase, putative	0.011	1	1
Plasmodium vivax	serine/threonine protein kinase 6, putative	0.011	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0048	0.3502	0.3502
Echinococcus multilocularis	Glutaredoxin protein 5	0.0026	0.1194	0.1194
Entamoeba histolytica	protein kinase, putative	0.0042	0.279	0.279
Entamoeba histolytica	serine/threonine- protein kinase 6, putative	0.011	1	1
Entamoeba histolytica	protein kinase, putative	0.0042	0.279	0.279
Entamoeba histolytica	protein kinase domain containing protein	0.011	1	1
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0042	0.279	0.279
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0026	0.1194	0.1194
Entamoeba histolytica	serine/threonine protein kinase 6, putative	0.011	1	1
Plasmodium falciparum	serine/threonine protein kinase, putative	0.011	1	1
Giardia lamblia	Aurora kinase	0.011	1	1
Echinococcus multilocularis	serine:threonine protein kinase 12 B	0.011	1	1
Entamoeba histolytica	protein kinase, putative	0.0042	0.279	0.279
Trichomonas vaginalis	AGC family protein kinase	0.0048	0.3502	0.3502
Brugia malayi	serine/threonine kinase 12	0.011	1	1
Loa Loa (eye worm)	AUR protein kinase	0.011	1	1
Echinococcus granulosus	nervana 2	0.0026	0.1194	0.1194
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0026	0.1194	0.1194
Echinococcus granulosus	serine:threonine protein kinase 12 B	0.011	1	1
Leishmania major	protein kinase, putative	0.011	1	0.5
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0028	0.1367	0.1367
Trichomonas vaginalis	AGC family protein kinase	0.0042	0.279	0.279
Trichomonas vaginalis	AGC family protein kinase	0.0048	0.3502	0.3502
Schistosoma mansoni	serine/threonine-protein kinase	0.0028	0.1367	0.1367
Entamoeba histolytica	protein kinase, putative	0.011	1	1
Echinococcus granulosus	aurora kinase A	0.011	1	1
Trichomonas vaginalis	AGC family protein kinase	0.011	1	1
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.0048	0.3502	0.3502
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.0048	0.3502	0.3502
Entamoeba histolytica	protein kinase , putative	0.011	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0042	0.279	0.279
Echinococcus multilocularis	3 phosphoinositide dependent protein kinase 1	0.0048	0.3502	0.3502
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0028	0.1367	0.1367
Echinococcus granulosus	nervana 2	0.0026	0.1194	0.1194
Trichomonas vaginalis	AGC family protein kinase	0.011	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0048	0.3502	0.3502
Trypanosoma brucei	aurora B kinase	0.011	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4.856	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.825	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.809	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.777	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.758	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.739	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.72	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.637	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL1966039

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 1605194