TDR Targets

Basic information

Technical information

TDR Targets ID: 1620709
Name: dimethyl 2-[4-[4,5-bis(methoxycarbonyl)-1,3-d ithiol-2-ylidene]but-2-ynylidene]-1,3-dithiol e-4,5-dicarboxylate
MW: 486.559 | Formula: C18H14O8S4
H donors: 0 H acceptors: 4 LogP: 3.81 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)C1=C(S/C(=C\C#C/C=C/2\SC(=C(S2)C(=O)OC)C(=O)OC)/S1)C(=O)OC
InChi: 1S/C18H14O8S4/c1-23-15(19)11-12(16(20)24-2)28-9(27-11)7-5-6-8-10-29-13(17(21)25-3)14(30-10)18(22)26-4/h7-8H,1-4H3
InChiKey: AXGZNBYSMRUWAA-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

2-[4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]but-2-ynylidene]-1,3-dithiole-4,5-dicarboxylic acid dimethyl ester
2-[4-(4,5-dicarbomethoxy-1,3-dithiol-2-ylidene)but-2-ynylidene]-1,3-dithiole-4,5-dicarboxylic acid dimethyl ester
1,3-Dithiole-4,5-dicarboxylic acid, 2,2'-(2-butyne-1,4-diylidene)bis-, tetramethyl ester
AIDS-139978
AIDS139978
NSC650706
NCI60_017638

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	rap gtpase-activating protein	0.1007	0.2883	0.2883
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0038	0.0022	0.0075
Echinococcus granulosus	tumor protein p63	0.0686	0.1935	0.1943
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0049	0.0055	0.3078
Loa Loa (eye worm)	STE/STE20/KHS protein kinase	0.1019	0.2919	0.293
Echinococcus multilocularis	microtubule associated protein 2	0.1401	0.4047	0.5759
Schistosoma mansoni	hypothetical protein	0.1007	0.2883	0.2883
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0055	0.0071	0.3945
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0078	0.014	0.78
Echinococcus multilocularis	GTPase activating Rap:RanGAP domain 3	0.1007	0.2883	0.4103
Brugia malayi	hypothetical protein	0.1007	0.2883	0.2883
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0061	0.009	0.5047
Loa Loa (eye worm)	RNA binding protein	0.0063	0.0097	0.0097
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.1019	0.2919	0.4155
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0091	0.0179	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0073	0.0124	0.6922
Loa Loa (eye worm)	hypothetical protein	0.1007	0.2883	0.2893
Schistosoma mansoni	cellular tumor antigen P53	0.01	0.0206	0.0206
Echinococcus granulosus	serine:threonine protein kinase mig 15	0.3405	0.9964	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0049	0.0055	0.3066
Brugia malayi	MH2 domain containing protein	0.0242	0.0625	0.0625
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0055	0.0071	0.3945
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0049	0.0055	0.3066
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0179	1
Schistosoma mansoni	microtubule-associated protein tau	0.1401	0.4047	0.4047
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.1019	0.2919	0.4155
Brugia malayi	Protein kinase domain containing protein	0.1019	0.2919	0.2919
Echinococcus granulosus	protein kinase	0.2411	0.7027	0.7052
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0097	0.0097
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0097	0.0097
Brugia malayi	hypothetical protein	0.0037	0.0019	0.0019
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0091	0.0179	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0068	0.011	0.6145
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0049	0.0055	0.3066
Loa Loa (eye worm)	hypothetical protein	0.1007	0.2883	0.2893
Loa Loa (eye worm)	phosphatidylinositol 3	0.0091	0.0179	0.018
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.1019	0.2919	0.4155
Schistosoma mansoni	vam6/vps39 related	0.1007	0.2883	0.2883
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0091	0.0179	0.0621
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.0097	0.0097
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0073	0.0124	0.6922
Brugia malayi	TAR-binding protein	0.0063	0.0097	0.0097
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0073	0.0124	0.6934
Trypanosoma cruzi	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.1007	0.2883	1
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.1019	0.2919	0.293
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.0097	0.0138
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0091	0.0179	0.0255
Loa Loa (eye worm)	MH2 domain-containing protein	0.0242	0.0625	0.0628
Schistosoma mansoni	protein kinase	0.1019	0.2919	0.2919
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0073	0.0124	0.6922
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.0019	0.0027
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0097	0.0097
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0091	0.0179	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0073	0.0124	0.6922
Loa Loa (eye worm)	hypothetical protein	0.01	0.0206	0.0207
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0049	0.0055	0.3078
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0054	0.0069	0.3855
Schistosoma mansoni	protein kinase	0.2411	0.7027	0.7027
Onchocerca volvulus		0.1007	0.2883	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0068	0.011	0.6145
Loa Loa (eye worm)	STE/STE20/MSN protein kinase	0.2411	0.7027	0.7052
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0179	1
Schistosoma mansoni	serine/threonine protein kinase	0.1019	0.2919	0.2919
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.0097	0.0097
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0049	0.0055	0.3078
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0068	0.011	0.6145
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0091	0.0179	0.018
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.1007	0.2883	0.2883
Echinococcus granulosus	microtubule associated protein 2	0.1401	0.4047	0.4062
Echinococcus granulosus	tar DNA binding protein	0.0063	0.0097	0.0097
Trypanosoma cruzi	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.1007	0.2883	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0091	0.0179	0.0621
Loa Loa (eye worm)	hypothetical protein	0.3405	0.9964	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0055	0.0071	0.3945
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0068	0.011	0.6145
Schistosoma mansoni	hypothetical protein	0.0037	0.0019	0.0019
Echinococcus multilocularis		0.2411	0.7027	1
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0073	0.0124	0.0431
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.1019	0.2919	0.293
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0179	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0097	0.0097
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0068	0.011	0.6145
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0043	0.0037	0.0129
Echinococcus granulosus	GTPase activating Rap:RanGAP domain 3	0.1007	0.2883	0.2893
Echinococcus granulosus	Vam6:Vps39 protein	0.1007	0.2883	0.2893
Trypanosoma cruzi	target of rapamycin kinase 3	0.0073	0.0124	0.0431
Loa Loa (eye worm)	transcription factor SMAD2	0.0242	0.0625	0.0628
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0059	0.0085	0.4722
Giardia lamblia	GTOR	0.0091	0.0179	0.5
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0091	0.0179	0.0179
Echinococcus multilocularis	tumor protein p63	0.0686	0.1935	0.2754
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.1007	0.2883	0.2883
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0097	0.0097
Schistosoma mansoni	serine/threonine protein kinase	0.1019	0.2919	0.2919
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.0097	0.0097
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0068	0.011	0.5
Trypanosoma brucei	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.1007	0.2883	1
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.0019	0.0019
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0049	0.0055	0.3078
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0091	0.0179	1
Brugia malayi	Temporarily assigned gene name protein 59	0.1007	0.2883	0.2883
Brugia malayi	RNA binding protein	0.0063	0.0097	0.0097
Loa Loa (eye worm)	hypothetical protein	0.1007	0.2883	0.2893
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0073	0.0124	0.6922
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0068	0.011	0.6145
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0091	0.0179	0.0621
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0091	0.0179	0.0179
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.0019	0.0019
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0091	0.0179	0.0621
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0054	0.0069	0.3855
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0068	0.011	0.6145
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.1019	0.2919	0.293

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-5.659	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)	-5.455	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)	-5.236	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.927	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)	-4.87	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.79	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)	-4.568	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	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

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: CHEMBL1968102

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 1620709