TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 435.499 | Formula: C22H21N5O3S
H donors: 3 H acceptors: 5 LogP: 2.6 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1c(N)cc(nc1NCc1ccccc1)C(=O)NCc1ccc(cc1)S(=O)(=O)C
InChi: 1S/C22H21N5O3S/c1-31(29,30)17-9-7-16(8-10-17)14-26-22(28)20-11-19(24)18(12-23)21(27-20)25-13-15-5-3-2-4-6-15/h2-11H,13-14H2,1H3,(H,26,28)(H3,24,25,27)
InChiKey: VAJRHRUFUYYXBH-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	mitogen-activated protein kinase 8	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	c Jun NH2 terminal kinase	Get druggable targets OG5_129677	All targets in OG5_129677
Schistosoma japonicum	IPR000164,Histone H3;IPR009072,Histone-fold,domain-containing	Get druggable targets OG5_129677	All targets in OG5_129677
Echinococcus granulosus	c-Jun N-terminal kinases	Get druggable targets OG5_129677	All targets in OG5_129677
Schistosoma japonicum	ko:K04440 c-Jun N-terminal kinase, putative	Get druggable targets OG5_129677	All targets in OG5_129677
Loa Loa (eye worm)	CMGC/MAPK/JNK protein kinase	Get druggable targets OG5_129677	All targets in OG5_129677
Brugia malayi	Stress-activated protein kinase jnk-1	Get druggable targets OG5_129677	All targets in OG5_129677
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_129677	All targets in OG5_129677

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	potassium voltage gated channel subfamily H	0.0012	0.0018	0.0018
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0005	0	0.5
Loa Loa (eye worm)	AGC/PKG protein kinase	0.0006	0.0002	0.0012
Plasmodium falciparum	cGMP-dependent protein kinase	0.0006	0.0002	0.0012
Echinococcus granulosus	cyclic nucleotide gated cation channel alpha 3	0.0008	0.0007	0.0007
Trypanosoma brucei	cyclic nucleotide-binding domain containing protein, putative	0.0005	0	0.5
Mycobacterium ulcerans	transmembrane transport protein	0.0005	0	0.5
Plasmodium vivax	kinesin-5	0.0461	0.1286	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0083	0.0645
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0008	0.0007	0.0009
Mycobacterium tuberculosis	Probable transcriptional regulatory protein Cmr	0.0005	0	0.5
Mycobacterium leprae	Conserved hypothetical protein	0.0005	0	0.5
Mycobacterium ulcerans	hypothetical protein	0.0005	0	0.5
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0008	0.0007	0.0007
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0008	0.0007	0.0007
Entamoeba histolytica	kinesin, putative	0.0461	0.1286	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0005	0	0.5
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0008	0.0007	0.0007
Leishmania major	protein kinase, putative	0.0006	0.0002	1
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0008	0.0007	0.0009
Trypanosoma cruzi	Flagellar Member 6	0.0005	0	0.5
Loa Loa (eye worm)	kinesin-like protein KLP2	0.0461	0.1286	1
Schistosoma mansoni	serine/threonine protein kinase	0.0278	0.0771	0.0887
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0012	0.0018	0.0138
Schistosoma mansoni	voltage-gated potassium channel	0.0044	0.0108	0.0124
Mycobacterium ulcerans	regulatory protein	0.0005	0	0.5
Echinococcus granulosus	cGMP dependent protein kinase 1	0.0006	0.0002	0.0002
Giardia lamblia	Kinesin-5	0.0461	0.1286	1
Schistosoma mansoni	voltage-gated potassium channel	0.0008	0.0007	0.0009
Brugia malayi	Kinesin motor domain containing protein	0.0461	0.1286	1
Schistosoma mansoni	hypothetical protein	0.3085	0.8699	1
Schistosoma mansoni	serine/threonine protein kinase	0.0006	0.0002	0.0002
Mycobacterium ulcerans	hypothetical protein	0.0005	0	0.5
Echinococcus multilocularis	cyclic nucleotide gated cation channel	0.0008	0.0007	0.0007
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0005	0	0.5
Leishmania major	protein kinase, putative	0.0006	0.0002	1
Echinococcus multilocularis	potassium:sodium hyperpolarization activated	0.0008	0.0007	0.0007
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0008	0.0007	0.0058
Schistosoma mansoni	voltage-gated potassium channel	0.0012	0.0018	0.002
Trypanosoma cruzi	protein kinase A regulatory subunit	0.0005	0	0.5
Toxoplasma gondii	kinesin motor domain-containing protein	0.0461	0.1286	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0008	0.0007	0.082
Schistosoma mansoni	voltage-gated potassium channel	0.0044	0.0108	0.0124
Trypanosoma cruzi	regulatory subunit of protein kinase a-like protein, putative	0.0005	0	0.5
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0008	0.0007	0.082
Treponema pallidum	cyclic nucleotide binding protein	0.0005	0	0.5
Echinococcus multilocularis	voltage gated potassium channel	0.0012	0.0018	0.0018
Plasmodium falciparum	kinesin-5	0.0461	0.1286	1
Mycobacterium ulcerans	hypothetical protein	0.0005	0	0.5
Mycobacterium tuberculosis	Conserved protein	0.0005	0	0.5
Trypanosoma cruzi	regulatory subunit of protein kinase a-like protein, putative	0.0005	0	0.5
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.004	0.0098	0.0098
Echinococcus granulosus	hyperpolarization activated cyclic	0.0008	0.0007	0.0007
Mycobacterium tuberculosis	Probable conserved transmembrane transport protein	0.0005	0	0.5
Trypanosoma cruzi	cyclic nucleotide-binding domain containing protein, putative	0.0005	0	0.5
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.004	0.0098	0.076
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0008	0.0007	0.0009
Trypanosoma brucei	Flagellar Member 6	0.0005	0	0.5
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0008	0.0007	0.0058
Echinococcus multilocularis	kinesin family 1	0.3545	1	1
Mycobacterium ulcerans	transcriptional regulatory protein	0.0005	0	0.5
Echinococcus multilocularis	cGMP dependent protein kinase 1	0.0006	0.0002	0.0002
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0008	0.0007	0.0007
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.004	0.0098	0.076
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0037	0.009	1
Trypanosoma brucei	cAMP binding protein, putative	0.0005	0	0.5
Echinococcus granulosus	voltage gated potassium channel	0.0012	0.0018	0.0018
Echinococcus granulosus	hyperpolarization activated cyclic	0.0008	0.0007	0.0007
Schistosoma mansoni	voltage-gated potassium channel	0.0006	0.0003	0.0003
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0008	0.0007	0.0009
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0005	0	0.5
Toxoplasma gondii	protein kinase G AGC kinase family member PKG	0.0006	0.0002	0.0012
Brugia malayi	Cyclic-nucleotide gated cation channel	0.0008	0.0007	0.0058
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.004	0.0098	0.0098
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0007	0.0058
Schistosoma mansoni	60S ribosomal protein L21	0.0006	0.0003	0.0003
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0037	0.009	1
Loa Loa (eye worm)	CMGC/MAPK/JNK protein kinase	0.0278	0.0771	0.5998
Mycobacterium ulcerans	hypothetical protein	0.0005	0	0.5
Brugia malayi	Stress-activated protein kinase jnk-1	0.0278	0.0771	0.5998
Schistosoma mansoni	serine/threonine protein kinase	0.0006	0.0002	0.0002
Echinococcus multilocularis	cGMP dependent protein kinase 1	0.0006	0.0002	0.0002
Echinococcus granulosus	potassium:sodium hyperpolarization activated	0.0008	0.0007	0.0007
Treponema pallidum	catabolite gene activator (Crp)	0.0005	0	0.5
Brugia malayi	Egg laying defective protein 4	0.0006	0.0002	0.0012
Echinococcus granulosus	cGMP dependent protein kinase	0.0006	0.0002	0.0002
Onchocerca volvulus		0.0005	0	0.5
Schistosoma mansoni	kinesin eg-5	0.0461	0.1286	0.1478
Mycobacterium tuberculosis	Probable glutamine-transport ATP-binding protein ABC transporter GlnQ	0.0005	0	0.5
Echinococcus multilocularis	c Jun NH2 terminal kinase	0.0278	0.0771	0.0771
Treponema pallidum	catabolite gene activator	0.0005	0	0.5
Trypanosoma cruzi	cAMP binding protein, putative	0.0005	0	0.5
Mycobacterium tuberculosis	Probable conserved transmembrane protein	0.0005	0	0.5
Echinococcus granulosus	cGMP dependent protein kinase 1	0.0006	0.0002	0.0002
Echinococcus multilocularis	cyclic nucleotide gated cation channel alpha 3	0.0008	0.0007	0.0007
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0012	0.0018	0.0018
Trypanosoma brucei	protein kinase A regulatory subunit	0.0005	0	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0006	0.0002	0.0002
Trypanosoma cruzi	cAMP response protein 1	0.0005	0	0.5
Chlamydia trachomatis	cAMP-dependent protein kinase regulatory subunit	0.0005	0	0.5
Echinococcus granulosus	c-Jun N-terminal kinases	0.0278	0.0771	0.0771
Schistosoma mansoni	voltage-gated potassium channel	0.0012	0.0018	0.002
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0008	0.0007	0.0009
Trypanosoma brucei	cyclic nucleotide-binding domain containing protein, putative	0.0005	0	0.5
Trypanosoma brucei	cAMP response protein 1, putative	0.0005	0	0.5
Echinococcus multilocularis	expressed conserved protein	0.0006	0.0002	0.0002
Trypanosoma cruzi	cAMP response protein 1, putative	0.0005	0	0.5
Treponema pallidum	cyclic nucleotide binding protein	0.0005	0	0.5
Onchocerca volvulus		0.0005	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0018	0.0138

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)		Inhibition of PcJun phosphorylation in HepG2 cells	ChEMBL.	16971120
IC50 (binding)	= 6.086	Inhibition of JNK1	ChEMBL.	17602798
IC50 (functional)	0	Inhibition of PcJun phosphorylation in HepG2 cells	ChEMBL.	16971120
IC50 (functional)	= 0.82 uM	Inhibition of JNK1 by ATF2 phosphorylation assay	ChEMBL.	16971120
IC50 (functional)	= 0.82 uM	Inhibition of JNK1 by ATF2 phosphorylation assay	ChEMBL.	16971120
IC50 (functional)	= 4.7 uM	Inhibition of JNK2 by ATF2 phosphorylation assay	ChEMBL.	16971120
IC50 (functional)	= 4.7 uM	Inhibition of JNK2 by ATF2 phosphorylation assay	ChEMBL.	16971120

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: CHEMBL220749

Bibliographic References

2 literature references were 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 413093