TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 413.493 | Formula: C20H23N5O3S
H donors: 3 H acceptors: 5 LogP: 2.37 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1c(N)cc(nc1NC1CCCC1)C(=O)NCc1ccc(cc1)S(=O)(=O)C
InChi: 1S/C20H23N5O3S/c1-29(27,28)15-8-6-13(7-9-15)12-23-20(26)18-10-17(22)16(11-21)19(25-18)24-14-4-2-3-5-14/h6-10,14H,2-5,12H2,1H3,(H,23,26)(H3,22,24,25)
InChiKey: XVIMTHVVBGUFCB-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 10		References
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
Brugia malayi	Stress-activated protein kinase jnk-1	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
Schistosoma mansoni	serine/threonine protein 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
Echinococcus multilocularis	c Jun NH2 terminal 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
Giardia lamblia	Kinesin-5	0.0454	0.1286	1
Schistosoma mansoni	serine/threonine protein kinase	0.0006	0.0003	0.0004
Echinococcus multilocularis	cGMP dependent protein kinase 1	0.0006	0.0003	0.0003
Echinococcus granulosus	potassium:sodium hyperpolarization activated	0.0008	0.0007	0.0007
Treponema pallidum	catabolite gene activator (Crp)	0.0005	0	0.5
Echinococcus granulosus	cGMP dependent protein kinase	0.0006	0.0003	0.0003
Brugia malayi	Egg laying defective protein 4	0.0006	0.0003	0.002
Onchocerca volvulus		0.0005	0	0.5
Echinococcus multilocularis	c Jun NH2 terminal kinase	0.0557	0.1579	0.1579
Mycobacterium ulcerans	transcriptional regulatory protein	0.0005	0	0.5
Echinococcus multilocularis	kinesin family 1	0.3498	1	1
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0008	0.0007	0.0047
Echinococcus multilocularis	cGMP dependent protein kinase 1	0.0006	0.0003	0.0003
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0037	0.0091	1
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.004	0.0098	0.0623
Echinococcus granulosus	voltage gated potassium channel	0.0011	0.0018	0.0018
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0008	0.0007	0.0007
Trypanosoma brucei	cAMP binding protein, putative	0.0005	0	0.5
Echinococcus granulosus	hyperpolarization activated cyclic	0.0008	0.0007	0.0007
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0005	0	0.5
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
Toxoplasma gondii	protein kinase G AGC kinase family member PKG	0.0006	0.0003	0.0025
Brugia malayi	Cyclic-nucleotide gated cation channel	0.0008	0.0007	0.0047
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.004	0.0098	0.0623
Schistosoma mansoni	60S ribosomal protein L21	0.0006	0.0003	0.0003
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0037	0.0091	1
Brugia malayi	Kinesin motor domain containing protein	0.0454	0.1286	0.8146
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0007	0.0047
Mycobacterium ulcerans	hypothetical protein	0.0005	0	0.5
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	0.0003	0.0003
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	0.0011	0.0018	0.0113
Mycobacterium tuberculosis	Probable glutamine-transport ATP-binding protein ABC transporter GlnQ	0.0005	0	0.5
Loa Loa (eye worm)	kinesin-like protein KLP2	0.0454	0.1286	0.8146
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	0.0003	0.0003
Echinococcus multilocularis	cyclic nucleotide gated cation channel alpha 3	0.0008	0.0007	0.0007
Trypanosoma brucei	protein kinase A regulatory subunit	0.0005	0	0.5
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0011	0.0018	0.0018
Schistosoma mansoni	serine/threonine protein kinase	0.0006	0.0003	0.0004
Trypanosoma cruzi	cAMP response protein 1	0.0005	0	0.5
Entamoeba histolytica	kinesin, putative	0.0454	0.1286	0.5
Chlamydia trachomatis	cAMP-dependent protein kinase regulatory subunit	0.0005	0	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0011	0.0018	0.0021
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
Schistosoma mansoni	kinesin eg-5	0.0454	0.1286	0.1478
Plasmodium falciparum	kinesin-5	0.0454	0.1286	1
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0011	0.0018	0.0113
Schistosoma mansoni	voltage-gated potassium channel	0.0043	0.0109	0.0125
Mycobacterium ulcerans	regulatory protein	0.0005	0	0.5
Brugia malayi	Stress-activated protein kinase jnk-1	0.0557	0.1579	1
Echinococcus granulosus	cGMP dependent protein kinase 1	0.0006	0.0003	0.0003
Schistosoma mansoni	voltage-gated potassium channel	0.0008	0.0007	0.0009
Toxoplasma gondii	kinesin motor domain-containing protein	0.0454	0.1286	1
Schistosoma mansoni	hypothetical protein	0.3044	0.8699	1
Schistosoma mansoni	serine/threonine protein kinase	0.0006	0.0003	0.0004
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0011	0.0018	0.0018
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0005	0	0.5
Plasmodium falciparum	cGMP-dependent protein kinase	0.0006	0.0003	0.0025
Loa Loa (eye worm)	AGC/PKG protein kinase	0.0006	0.0003	0.002
Trypanosoma brucei	cyclic nucleotide-binding domain containing protein, putative	0.0005	0	0.5
Echinococcus granulosus	cyclic nucleotide gated cation channel alpha 3	0.0008	0.0007	0.0007
Mycobacterium ulcerans	transmembrane transport protein	0.0005	0	0.5
Echinococcus granulosus	c-Jun N-terminal kinases	0.0557	0.1579	0.1579
Mycobacterium tuberculosis	Probable transcriptional regulatory protein Cmr	0.0005	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0083	0.0528
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0008	0.0007	0.0009
Mycobacterium leprae	Conserved hypothetical protein	0.0005	0	0.5
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0008	0.0007	0.0007
Loa Loa (eye worm)	CMGC/MAPK/JNK protein kinase	0.0557	0.1579	1
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0008	0.0007	0.0007
Mycobacterium ulcerans	hypothetical protein	0.0005	0	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0005	0	0.5
Leishmania major	protein kinase, putative	0.0006	0.0003	1
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0008	0.0007	0.0007
Plasmodium vivax	kinesin-5	0.0454	0.1286	1
Echinococcus multilocularis	voltage gated potassium channel	0.0011	0.0018	0.0018
Mycobacterium ulcerans	hypothetical protein	0.0005	0	0.5
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.004	0.0098	0.0098
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 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
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.004	0.0098	0.0098
Trypanosoma brucei	Flagellar Member 6	0.0005	0	0.5
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0008	0.0007	0.0009
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	0.0003	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	0.0047
Schistosoma mansoni	voltage-gated potassium channel	0.0011	0.0018	0.0021
Trypanosoma cruzi	protein kinase A regulatory subunit	0.0005	0	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0557	0.1579	0.1815
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0008	0.0007	0.082
Schistosoma mansoni	voltage-gated potassium channel	0.0043	0.0109	0.0125
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

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 6 %	Hemodynamic effect in anesthetized Sprague-Dawley rat assessed as decrease in heart rate at 10 mg/kg after 90 mins	ChEMBL.	17055723
Activity (functional)	= 13 %	Hemodynamic effect in anesthetized Sprague-Dawley rat assessed as increase in cardiac contractility at 10 mg/kg after 90 mins	ChEMBL.	17055723
Activity (functional)	= 18 %	Hemodynamic effect in anesthetized Sprague-Dawley rat assessed as decrease in mean arterial pressure at 10 mg/kg after 90 mins	ChEMBL.	17055723
Cp (ADMET)	= 10.5 ug ml-1	Drug level in anesthetized Sprague-Dawley rat assessed end of infusion plasma concentration at 10 mg/kg after 90 mins	ChEMBL.	17055723
IC50 (binding)	= 7.018	Inhibition of JNK1	ChEMBL.	17602798
IC50 (functional)	= 0.096 uM	Inhibition of JNK1 by ATF2 phosphorylation assay	ChEMBL.	16971120
IC50 (binding)	= 0.096 uM	Inhibition of JNK1	ChEMBL.	17055723
IC50 (functional)	= 0.096 uM	Inhibition of JNK1 by ATF2 phosphorylation assay	ChEMBL.	16971120
IC50 (binding)	= 0.096 uM	Inhibition of JNK1	ChEMBL.	17055723
IC50 (functional)	= 0.29 uM	Inhibition of JNK2 by ATF2 phosphorylation assay	ChEMBL.	16971120
IC50 (functional)	= 0.29 uM	Inhibition of JNK2 by ATF2 phosphorylation assay	ChEMBL.	16971120
IC50 (functional)	= 0.48 uM	Inhibition of PcJun phosphorylation in HepG2 cells	ChEMBL.	16971120
IC50 (functional)	= 0.48 uM	Inhibition of PcJun phosphorylation in HepG2 cells	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: CHEMBL375795

Bibliographic References

3 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 413092