TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 488.241 | Formula: C18H10Cl4N4S2
H donors: 2 H acceptors: 2 LogP: 5.87 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: N#C/C(=C(\Sc1c(Cl)cccc1Cl)/N)/C(=C(/Sc1c(Cl)cccc1Cl)\N)/C#N
InChi: 1S/C18H10Cl4N4S2/c19-11-3-1-4-12(20)15(11)27-17(25)9(7-23)10(8-24)18(26)28-16-13(21)5-2-6-14(16)22/h1-6H,25-26H2/b17-9+,18-10+
InChiKey: PFFFDLYXUNYXRI-BEQMOXJMSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	mitogen-activated protein kinase kinase 2		References
Homo sapiens	mitogen-activated protein kinase kinase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Dual specificity mitogen-activated protein kinase kinase 2, putative	Get druggable targets OG5_127304	All targets in OG5_127304
Schistosoma mansoni	protein kinase	Get druggable targets OG5_127304	All targets in OG5_127304
Leishmania braziliensis	mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860	Get druggable targets OG5_127304	All targets in OG5_127304
Leishmania major	mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860	Get druggable targets OG5_127304	All targets in OG5_127304
Giardia lamblia	Kinase, STE STE20	Get druggable targets OG5_127304	All targets in OG5_127304
Loa Loa (eye worm)	STE/STE7/MEK1 protein kinase	Get druggable targets OG5_127304	All targets in OG5_127304
Echinococcus multilocularis	dual specificity mitogen activated protein	Get druggable targets OG5_127304	All targets in OG5_127304
Trichomonas vaginalis	STE family protein kinase	Get druggable targets OG5_127304	All targets in OG5_127304
Candida albicans	member of the HOG1 MAPK cascade	Get druggable targets OG5_127304	All targets in OG5_127304
Cryptosporidium parvum	protein kinase NPK2	Get druggable targets OG5_127304	All targets in OG5_127304
Candida albicans	likely MAP kinase kinase that can functionally substitute for S. cerevisiae STE7 (YDL159W)	Get druggable targets OG5_127304	All targets in OG5_127304
Candida albicans	likely MAP kinase kinase that can functionally substitute for S. cerevisiae STE7 (YDL159W)	Get druggable targets OG5_127304	All targets in OG5_127304
Trypanosoma congolense	mitogen-activated protein kinase kinase 5	Get druggable targets OG5_127304	All targets in OG5_127304
Trichomonas vaginalis	STE family protein kinase	Get druggable targets OG5_127304	All targets in OG5_127304
Trypanosoma brucei	mitogen-activated protein kinase kinase 5	Get druggable targets OG5_127304	All targets in OG5_127304
Brugia malayi	Dual specificity mitogen-activated protein kinase kinase mek-2	Get druggable targets OG5_127304	All targets in OG5_127304
Leishmania infantum	mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860	Get druggable targets OG5_127304	All targets in OG5_127304
Leishmania donovani	mitogen-activated protein kinase kinase 5	Get druggable targets OG5_127304	All targets in OG5_127304
Leishmania mexicana	protein kinase, putative,mitogen activated protein kinase, putative	Get druggable targets OG5_127304	All targets in OG5_127304
Trypanosoma brucei gambiense	protein kinase, putative,MAP kinase kinase, putative	Get druggable targets OG5_127304	All targets in OG5_127304
Trichomonas vaginalis	STE family protein kinase	Get druggable targets OG5_127304	All targets in OG5_127304
Schistosoma japonicum	Dual specificity mitogen-activated protein kinase kinase 1, putative	Get druggable targets OG5_127304	All targets in OG5_127304
Cryptosporidium hominis	protein kinase NPK2 (EC 2.7.1.-)	Get druggable targets OG5_127304	All targets in OG5_127304
Trypanosoma cruzi	mitogen-activated protein kinase kinase 5	Get druggable targets OG5_127304	All targets in OG5_127304
Echinococcus granulosus	dual specificity mitogen activated protein	Get druggable targets OG5_127304	All targets in OG5_127304

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	N-terminal motif family protein	0.0185	0.5478	1
Loa Loa (eye worm)	hypothetical protein	0.0072	0.2022	0.3692
Trichomonas vaginalis	STE family protein kinase	0.0179	0.5315	0.5315
Brugia malayi	Latrophilin receptor protein 2	0.0033	0.0829	0.1513
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0033	0.0829	0.1513
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0006	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0009	0.008	0.0146
Echinococcus granulosus	ornithine aminotransferase	0.0047	0.1251	0.2353
Echinococcus granulosus	GPCR family 2	0.0033	0.0829	0.156
Schistosoma mansoni	dishevelled	0.0009	0.008	0.0151
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0009	0.008	0.0146
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0033	0.0829	0.156
Trichomonas vaginalis	STE family protein kinase	0.0179	0.5315	0.5315
Schistosoma mansoni	regulator of G protein signaling	0.0009	0.008	0.0151
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0006	0	0.5
Schistosoma mansoni	dep domain containing protein	0.0009	0.008	0.0151
Schistosoma mansoni	hypothetical protein	0.0033	0.0829	0.156
Echinococcus multilocularis	Aminotransferase class III	0.0047	0.1251	0.2353
Loa Loa (eye worm)	STE/STE7/MEK1 protein kinase	0.0179	0.5315	0.9703
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0006	0	0.5
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.0009	0.008	0.0146
Trichomonas vaginalis	STE family protein kinase	0.0179	0.5315	0.5315
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0006	0	0.5
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	0.0332	1	1
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0006	0	0.5
Schistosoma mansoni	ornithine--oxo-acid transaminase	0.0047	0.1251	0.2353
Schistosoma mansoni	hypothetical protein	0.0033	0.0829	0.156
Onchocerca volvulus		0.0009	0.008	0.0146
Toxoplasma gondii	ornithine aminotransferase, mitochondrial precursor, putative	0.0047	0.1251	1
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0006	0	0.5
Chlamydia trachomatis	glutamate-1-semialdehyde-2,1-aminomutase	0.0047	0.1251	0.5
Loa Loa (eye worm)	DIX domain-containing protein	0.0009	0.008	0.0146
Echinococcus multilocularis	regulator of G protein signaling 7	0.0009	0.008	0.0151
Echinococcus granulosus	regulator of G protein signaling 7	0.0009	0.008	0.0151
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0829	0.1513
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0106	0.305	0.5568
Brugia malayi	4-aminobutyrate aminotransferase, mitochondrial precursor	0.0047	0.1251	0.2283
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0006	0	0.5
Mycobacterium ulcerans	hypothetical protein	0.0332	1	1
Mycobacterium ulcerans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase	0.0332	1	1
Brugia malayi	regulator of G-protein signaling egl-10	0.0009	0.008	0.0146
Trichomonas vaginalis	acetylornithine aminotransferase, putative	0.0332	1	1
Brugia malayi	DIX domain containing protein	0.0009	0.008	0.0146
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0185	0.5478	1
Schistosoma mansoni	z-protein (S1r protein)	0.0009	0.008	0.0151
Leishmania major	mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860	0.0179	0.5315	0.5
Echinococcus multilocularis	dual specificity mitogen activated protein	0.0179	0.5315	1
Schistosoma mansoni	hypothetical protein	0.0033	0.0829	0.156
Echinococcus multilocularis	ornithine aminotransferase	0.0047	0.1251	0.2353
Trypanosoma cruzi	mitogen-activated protein kinase kinase 5	0.0179	0.5315	1
Echinococcus multilocularis	segment polarity protein dishevelled	0.0009	0.008	0.0151
Wolbachia endosymbiont of Brugia malayi	acetylornithine transaminase protein	0.0047	0.1251	0.5
Echinococcus granulosus	segment polarity protein dishevelled	0.0009	0.008	0.0151
Brugia malayi	latrophilin 2 splice variant baaae	0.0072	0.2022	0.3692
Trypanosoma brucei	mitogen-activated protein kinase kinase 5	0.0179	0.5315	0.5
Entamoeba histolytica	hypothetical protein	0.0006	0	0.5
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0006	0	0.5
Schistosoma mansoni	protein kinase	0.0179	0.5315	1
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0006	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0009	0.008	0.0146
Echinococcus multilocularis	ornithine aminotransferase	0.0047	0.1251	0.2353
Onchocerca volvulus	Segment polarity protein dishevelled homolog	0.0009	0.008	0.0146
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0006	0	0.5
Echinococcus granulosus	Aminotransferase class III	0.0047	0.1251	0.2353
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0033	0.0829	0.156
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0009	0.008	0.0146
Echinococcus granulosus	Pleckstrin G protein interacting region	0.0009	0.008	0.0151
Echinococcus granulosus	segment polarity protein dishevelled	0.0009	0.008	0.0151
Brugia malayi	hypothetical protein	0.0009	0.008	0.0146
Echinococcus granulosus	dual specificity mitogen activated protein	0.0179	0.5315	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0033	0.0829	0.156
Brugia malayi	Dual specificity mitogen-activated protein kinase kinase mek-2	0.0179	0.5315	0.9703
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0033	0.0829	0.156
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0106	0.305	0.5568
Echinococcus multilocularis	regulator of G protein signaling 7	0.0009	0.008	0.0151
Mycobacterium tuberculosis	Probable aminotransferase	0.0332	1	1
Plasmodium vivax	ornithine aminotransferase, putative	0.0047	0.1251	0.5
Loa Loa (eye worm)	hypothetical protein	0.0009	0.008	0.0146
Echinococcus granulosus	regulator of G protein signaling 7	0.0009	0.008	0.0151
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0033	0.0829	0.1513
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0106	0.305	0.5568
Loa Loa (eye worm)	hypothetical protein	0.0106	0.305	0.5568
Schistosoma mansoni	hypothetical protein	0.0072	0.2022	0.3805
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0006	0	0.5
Schistosoma mansoni	hypothetical protein	0.0033	0.0829	0.156
Echinococcus multilocularis	Pleckstrin G protein, interacting region	0.0009	0.008	0.0151
Plasmodium falciparum	ornithine aminotransferase	0.0047	0.1251	0.5
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0006	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0185	0.5478	1
Giardia lamblia	Kinase, STE STE20	0.0179	0.5315	0.5
Echinococcus multilocularis	segment polarity protein dishevelled	0.0009	0.008	0.0151
Echinococcus multilocularis	GPCR, family 2	0.0033	0.0829	0.156
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0006	0	0.5
Schistosoma mansoni	dishevelled	0.0009	0.008	0.0151
Schistosoma mansoni	fyve finger-containing phosphoinositide kinase fyv1	0.0009	0.008	0.0151
Brugia malayi	hypothetical protein	0.0009	0.008	0.0146

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.8 uM	Non-competitive inhibition of the dual specificity kinase MEK	ChEMBL.	9873633
IC50 (binding)	= 2.8 uM	Non-competitive inhibition of the dual specificity kinase MEK	ChEMBL.	9873633
IC50 (functional)	= 6.5 uM	Ability to antagonise AP-1 transcriptional activity	ChEMBL.	9873633
IC50 (functional)	= 6.5 uM	Ability to antagonise AP-1 transcriptional activity	ChEMBL.	9873633

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: CHEMBL97067

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 158448