TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 370.833 | Formula: C19H19ClN4O2
H donors: 3 H acceptors: 2 LogP: 2.94 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Clc1cccc(c1)c1cn[nH]c1c1c[nH]c(c1)C(=O)NCC1CCCO1
InChi: 1S/C19H19ClN4O2/c20-14-4-1-3-12(7-14)16-11-23-24-18(16)13-8-17(21-9-13)19(25)22-10-15-5-2-6-26-15/h1,3-4,7-9,11,15,21H,2,5-6,10H2,(H,22,25)(H,23,24)
InChiKey: HKKKUFBFJIIVRA-UHFFFAOYSA-N

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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	mitogen-activated protein kinase 1	Starlite/ChEMBL	References
Homo sapiens	mitogen-activated protein kinase 10	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Leishmania infantum	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	Get druggable targets OG5_126781	All targets in OG5_126781
Candida albicans	MAP kinase-like orf	Get druggable targets OG5_126781	All targets in OG5_126781
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	Get druggable targets OG5_126781	All targets in OG5_126781
Trypanosoma brucei gambiense	mitogen-activated protein kinase, putative	Get druggable targets OG5_126781	All targets in OG5_126781
Loa Loa (eye worm)	CMGC/MAPK/JNK protein kinase	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
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	Get druggable targets OG5_126781	All targets in OG5_126781
Leishmania mexicana	mitogen-activated protein kinase	Get druggable targets OG5_126781	All targets in OG5_126781
Trypanosoma brucei gambiense	protein kinase, putative,tyrosine protein kinase, putative	Get druggable targets OG5_126781	All targets in OG5_126781
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	Get druggable targets OG5_126781	All targets in OG5_126781
Candida albicans	MAP kinase implicated in PKC1-controlled signalling pathway	Get druggable targets OG5_126781	All targets in OG5_126781
Echinococcus granulosus	mitogen activated protein kinase	Get druggable targets OG5_126781	All targets in OG5_126781
Candida albicans	Serine/threonine protein kinase of MAP kinase family	Get druggable targets OG5_126781	All targets in OG5_126781
Trypanosoma congolense	tyrosine protein kinase, putative	Get druggable targets OG5_126781	All targets in OG5_126781
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_126781	All targets in OG5_126781
Echinococcus multilocularis	c Jun NH2 terminal kinase	Get druggable targets OG5_129677	All targets in OG5_129677
Brugia malayi	MAP kinase sur-1	Get druggable targets OG5_126781	All targets in OG5_126781
Echinococcus multilocularis	mitogen activated protein kinase 3	Get druggable targets OG5_126781	All targets in OG5_126781
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	Get druggable targets OG5_126781	All targets in OG5_126781
Cryptosporidium hominis	MAPK	Get druggable targets OG5_126781	All targets in OG5_126781
Schistosoma japonicum	ko:K04440 c-Jun N-terminal kinase, putative	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
Leishmania braziliensis	mitogen activated protein kinase, putative,map kinase, putative	Get druggable targets OG5_126781	All targets in OG5_126781
Leishmania mexicana	mitogen activated protein kinase, putative,map kinase, putative	Get druggable targets OG5_126781	All targets in OG5_126781
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	Get druggable targets OG5_126781	All targets in OG5_126781
Leishmania donovani	mitogen-activated protein kinase 4	Get druggable targets OG5_126781	All targets in OG5_126781
Leishmania braziliensis	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440,map kinase	Get druggable targets OG5_126781	All targets in OG5_126781
Candida albicans	MAP kinase-like orf	Get druggable targets OG5_126781	All targets in OG5_126781
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	Get druggable targets OG5_126781	All targets in OG5_126781
Schistosoma japonicum	Mitogen-activated protein kinase 3, putative	Get druggable targets OG5_126781	All targets in OG5_126781
Echinococcus granulosus	mitogen activated protein kinase 3	Get druggable targets OG5_126781	All targets in OG5_126781
Trypanosoma brucei	protein kinase, putative	Get druggable targets OG5_126781	All targets in OG5_126781
Schistosoma japonicum	ko:K04371 extracellular signal-regulated kinase 1/2, putative	Get druggable targets OG5_126781	All targets in OG5_126781
Trichomonas vaginalis	CMGC family protein kinase	Get druggable targets OG5_126781	All targets in OG5_126781
Schistosoma japonicum	Mitogen-activated protein kinase 3, putative	Get druggable targets OG5_126781	All targets in OG5_126781
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	Get druggable targets OG5_126781	All targets in OG5_126781
Echinococcus multilocularis	mitogen activated protein kinase	Get druggable targets OG5_126781	All targets in OG5_126781
Giardia lamblia	Kinase, CMGC MAPK	Get druggable targets OG5_126781	All targets in OG5_126781
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_129677	All targets in OG5_129677
Leishmania infantum	mitogen activated protein kinase, putative,map kinase, putative	Get druggable targets OG5_126781	All targets in OG5_126781
Trichomonas vaginalis	CMGC family protein kinase	Get druggable targets OG5_126781	All targets in OG5_126781
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	Get druggable targets OG5_126781	All targets in OG5_126781
Trypanosoma brucei	mitogen activated protein kinase 4, putative	Get druggable targets OG5_126781	All targets in OG5_126781
Leishmania donovani	mitogen activated protein kinase, putative	Get druggable targets OG5_126781	All targets in OG5_126781
Trichomonas vaginalis	CMGC family protein kinase	Get druggable targets OG5_126781	All targets in OG5_126781
Candida albicans	Serine/threonine protein kinase of MAP kinase family	Get druggable targets OG5_126781	All targets in OG5_126781
Cryptosporidium parvum	MAPK, putative	Get druggable targets OG5_126781	All targets in OG5_126781
Trichomonas vaginalis	CMGC family protein kinase	Get druggable targets OG5_126781	All targets in OG5_126781
Brugia malayi	Stress-activated protein kinase jnk-1	Get druggable targets OG5_129677	All targets in OG5_129677

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma brucei	mitogen-activated protein kinase 5	mitogen-activated protein kinase 1	360 aa	361 aa	33.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0062	0.1492	0.1602
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0091	0.2612	1
Trichomonas vaginalis	CMGC family protein kinase	0.0062	0.1492	0.5713
Trypanosoma brucei	trypanothione reductase	0.0262	0.9319	1
Entamoeba histolytica	glutamate synthase beta subunit, putative	0.0024	0	0.5
Plasmodium vivax	thioredoxin reductase, putative	0.0262	0.9319	1
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0091	0.2612	0.2803
Entamoeba histolytica	thioredoxin reductase, putative	0.0024	0	0.5
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0062	0.1492	0.1602
Onchocerca volvulus		0.0072	0.1896	1
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0062	0.1492	0.1602
Brugia malayi	MAP kinase sur-1	0.0062	0.1492	0.1492
Leishmania major	trypanothione reductase	0.0262	0.9319	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0091	0.2612	0.2803
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0067	0.1675	0.1675
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0091	0.2612	0.2803
Mycobacterium tuberculosis	Probable oxidoreductase	0.0091	0.2612	0.2803
Plasmodium falciparum	thioredoxin reductase	0.0262	0.9319	1
Echinococcus granulosus	c-Jun N-terminal kinases	0.0279	1	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0091	0.2612	1
Toxoplasma gondii	NADPH-glutathione reductase	0.0091	0.2612	0.2803
Loa Loa (eye worm)	glutathione reductase	0.0262	0.9319	0.9319
Trypanosoma brucei	protein kinase, putative	0.0062	0.1492	0.1602
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0091	0.2612	0.2803
Toxoplasma gondii	thioredoxin reductase	0.0262	0.9319	1
Treponema pallidum	NADH oxidase	0.0091	0.2612	1
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0091	0.2612	0.2803
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0091	0.2612	0.2803
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0067	0.1668	0.1668
Loa Loa (eye worm)	hypothetical protein	0.0067	0.1675	0.1675
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0062	0.1492	0.1492
Trypanosoma cruzi	trypanothione reductase, putative	0.0262	0.9319	1
Schistosoma mansoni	serine/threonine protein kinase	0.0279	1	1
Plasmodium falciparum	glutathione reductase	0.0091	0.2612	0.2803
Trypanosoma cruzi	trypanothione reductase, putative	0.0091	0.2612	0.2803
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0067	0.1675	0.1675
Giardia lamblia	Kinase, CMGC MAPK	0.0062	0.1492	0.5713
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0091	0.2612	1
Plasmodium falciparum	glutathione reductase	0.0262	0.9319	1
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0262	0.9319	1
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0091	0.2612	0.2803
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0062	0.1492	0.1602
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0091	0.2612	0.2803
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0091	0.2612	0.2803
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0091	0.2612	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0091	0.2612	0.2803
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0091	0.2612	0.2803
Trichomonas vaginalis	CMGC family protein kinase	0.0062	0.1492	0.5713
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0091	0.2612	0.2803
Trichomonas vaginalis	CMGC family protein kinase	0.0062	0.1492	0.5713
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0091	0.2612	0.2803
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0062	0.1492	0.1602
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0091	0.2612	0.2612
Brugia malayi	Thioredoxin reductase	0.0262	0.9319	0.9319
Loa Loa (eye worm)	thioredoxin reductase	0.0262	0.9319	0.9319
Trichomonas vaginalis	glutathione reductase, putative	0.0091	0.2612	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0262	0.9319	0.9319
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0091	0.2612	1
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0091	0.2612	0.2803
Brugia malayi	SWIRM domain containing protein	0.0072	0.1896	0.1896
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0091	0.2612	0.2803
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0067	0.1668	0.1668
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0091	0.2612	0.2803
Trichomonas vaginalis	CMGC family protein kinase	0.0062	0.1492	0.5713
Plasmodium vivax	glutathione reductase, putative	0.0262	0.9319	1
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0091	0.2612	0.2612
Brugia malayi	glutathione reductase	0.0262	0.9319	0.9319
Echinococcus multilocularis	c Jun NH2 terminal kinase	0.0279	1	1
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0091	0.2612	0.2803
Trichomonas vaginalis	mercuric reductase, putative	0.0091	0.2612	1
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0062	0.1492	0.1602
Entamoeba histolytica	pyridine nucleotide-disulfide oxidoreductase family protein	0.0024	0	0.5
Entamoeba histolytica	dihydropyrimidine dehydrogenase, putative	0.0024	0	0.5
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0091	0.2612	0.2803
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0091	0.2612	0.2612
Loa Loa (eye worm)	hypothetical protein	0.0072	0.1896	0.1896
Entamoeba histolytica	glutamate synthase beta subunit, putative	0.0024	0	0.5
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0062	0.1492	0.1602
Echinococcus granulosus	mitogen activated protein kinase 3	0.0062	0.1492	0.1492
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0091	0.2612	0.2803
Loa Loa (eye worm)	hypothetical protein	0.0067	0.1675	0.1675
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0067	0.1675	0.1675
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0062	0.1492	0.1602
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0262	0.9319	0.9319
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0091	0.2612	0.2803
Plasmodium falciparum	thioredoxin reductase	0.0091	0.2612	0.2803
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0091	0.2612	0.2803
Loa Loa (eye worm)	CMGC/MAPK/JNK protein kinase	0.0279	1	1
Echinococcus granulosus	mitogen activated protein kinase	0.0062	0.1492	0.1492
Entamoeba histolytica	NAD(FAD)-dependent dehydrogenase, putative	0.0024	0	0.5
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0091	0.2612	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0091	0.2612	0.2803
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0091	0.2612	0.2803
Echinococcus multilocularis	mitogen activated protein kinase	0.0062	0.1492	0.1492
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0091	0.2612	0.2803
Schistosoma mansoni	serine/threonine protein kinase	0.0062	0.1492	0.1492
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0062	0.1492	0.1492
Entamoeba histolytica	disulphide oxidoreductase, putative	0.0024	0	0.5
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0091	0.2612	0.2612
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0091	0.2612	1
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0091	0.2612	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.43 uM	Inhibition of ERK2 by spectophotometric coupled-enzyme assay	ChEMBL.	17300186
Ki (binding)	= 0.43 uM	Inhibition of ERK2 by spectophotometric coupled-enzyme assay	ChEMBL.	17300186
Ki (binding)	= 2.7 uM	Inhibition of JNK3 at 10 nM by spectophotometric coupled-enzyme assay	ChEMBL.	17300186
Ki (binding)	= 2.7 uM	Inhibition of JNK3 at 10 nM by spectophotometric coupled-enzyme assay	ChEMBL.	17300186

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: CHEMBL219683

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 413426