TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 401.461 | Formula: C23H23N5O2
H donors: 2 H acceptors: 3 LogP: 1.58 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)c1ncc2c(n1)c1[nH]c3c(c1CC2)C(=O)NCC13CN(C1)C
InChi: 1S/C23H23N5O2/c1-28-11-23(12-28)10-25-22(29)17-16-8-5-14-9-24-21(13-3-6-15(30-2)7-4-13)27-18(14)19(16)26-20(17)23/h3-4,6-7,9,26H,5,8,10-12H2,1-2H3,(H,25,29)
InChiKey: JVYQTNRDLDLKCV-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-activated protein kinase 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	MAP kinase activated protein kinase 2	Get druggable targets OG5_131483	All targets in OG5_131483
Loa Loa (eye worm)	camk/mapkapk/mapkapk protein kinase	Get druggable targets OG5_131483	All targets in OG5_131483
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_131483	All targets in OG5_131483
Echinococcus granulosus	MAP kinase activated protein kinase 2	Get druggable targets OG5_131483	All targets in OG5_131483
Brugia malayi	map kinase activated protein kinase protein 2	Get druggable targets OG5_131483	All targets in OG5_131483
Schistosoma japonicum	ko:K04443 mitogen-activated protein kinase-activated protein kinase 2, putative	Get druggable targets OG5_131483	All targets in OG5_131483

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-activated protein kinase 2	370 aa	303 aa	26.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0378	0.0365
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.016	0.0147
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0018	0.0217	0.0305
Echinococcus multilocularis	Chromobox protein 3	0.0011	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0238	0.5128	0.5122
Trichomonas vaginalis	set domain proteins, putative	0.0239	0.5152	1
Echinococcus multilocularis	cpg binding protein	0.0032	0.0529	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0062	0.0048
Onchocerca volvulus		0.0239	0.5152	1
Schistosoma mansoni	hypothetical protein	0.0049	0.0891	0.1908
Trichomonas vaginalis	chromobox protein, putative	0.0042	0.0751	0.1354
Brugia malayi	M-phase phosphoprotein, mpp8	0.0011	0.0062	0.0048
Brugia malayi	CHD4 protein	0.0013	0.0101	0.0087
Brugia malayi	CXXC zinc finger family protein	0.0031	0.049	0.0477
Brugia malayi	Associated with TFs and helicases family protein	0.0011	0.0062	0.0048
Echinococcus granulosus	MAP kinase activated protein kinase 2	0.0217	0.467	0.467
Schistosoma mansoni	cpg binding protein	0.0032	0.0529	0.1132
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0615	0.0615
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0062	0.0048
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0059	0.1127	0.9922
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.1135	0.5
Echinococcus granulosus	chromobox protein 1	0.007	0.1374	0.1374
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0042	0.0042
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0042	0.0042
Schistosoma mansoni	hypothetical protein	0.0011	0.0062	0.0133
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.016	0.0147
Schistosoma mansoni	smad1 5 8 and	0.0017	0.0182	0.039
Echinococcus granulosus	lamin dm0	0.0055	0.1039	0.1039
Loa Loa (eye worm)	MH1 domain-containing protein	0.0017	0.0182	0.0169
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0572	0.0559
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.016	0.0147
Echinococcus multilocularis	chromobox protein 1	0.007	0.1374	0.1374
Brugia malayi	hypothetical protein	0.0238	0.5128	0.5122
Schistosoma mansoni	Smad4	0.0017	0.0182	0.039
Loa Loa (eye worm)	CHromoDomain protein family member	0.0013	0.0101	0.0087
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0055	0.1039	0.1026
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0062	0.0048
Echinococcus granulosus	GPCR family 2	0.0016	0.016	0.016
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0066	0.1282	0.2745
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.1135	0.5
Loa Loa (eye worm)	heterochromatin protein 1	0.007	0.1374	0.1362
Plasmodium falciparum	heterochromatin protein 1	0.0011	0.0062	0.5
Schistosoma mansoni	survival motor neuron protein	0.0049	0.0891	0.1908
Brugia malayi	map kinase activated protein kinase protein 2	0.0217	0.467	0.4662
Echinococcus granulosus	survival motor neuron protein 1	0.0238	0.5128	0.5128
Onchocerca volvulus		0.0031	0.0494	0.085
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0039	0.0684	0.1223
Schistosoma mansoni	chromodomain helicase DNA binding protein	0.0011	0.0062	0.0133
Loa Loa (eye worm)	histone methyltransferase	0.0011	0.0042	0.0028
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0492	0.0479
Plasmodium falciparum	chromodomain-helicase-DNA-binding protein 1 homolog, putative	0.0011	0.0062	0.5
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.003	0.0466	0.0453
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.016	0.016
Loa Loa (eye worm)	Smad1	0.0017	0.0182	0.0169
Schistosoma mansoni	hypothetical protein	0.0016	0.016	0.0343
Loa Loa (eye worm)	hypothetical protein	0.0456	1	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.04	0.0387
Echinococcus multilocularis	chromodomain helicase DNA binding protein 4	0.0013	0.0101	0.0101
Echinococcus granulosus	intermediate filament protein	0.0055	0.1039	0.1039
Echinococcus granulosus	cpg binding protein	0.0032	0.0529	0.0529
Brugia malayi	MH2 domain containing protein	0.0017	0.0182	0.0169
Onchocerca volvulus		0.0042	0.0749	0.1349
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0927	0.0915
Echinococcus granulosus	chromodomain helicase DNA binding protein 4	0.0013	0.0101	0.0101
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0031	0.0492	0.0492
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0017	0.0182	0.039
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0015	0.0145	0.0163
Echinococcus multilocularis	survival motor neuron protein 1	0.0238	0.5128	0.5128
Loa Loa (eye worm)	hypothetical protein	0.005	0.0927	0.0915
Brugia malayi	Heterochromatin protein 1	0.007	0.1374	0.1362
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0572	0.0559
Echinococcus multilocularis	smad	0.0017	0.0182	0.0182
Echinococcus granulosus	mothers against decapentaplegic 5	0.0017	0.0182	0.0182
Brugia malayi	Pre-SET motif family protein	0.0031	0.0492	0.0479
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0684	0.0672
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0492	0.1054
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0018	0.0217	0.0305
Echinococcus granulosus	chromobox protein 2	0.0011	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0378	0.0365
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.0145	0.0163
Loa Loa (eye worm)	intermediate filament protein	0.0055	0.1039	0.1026
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0062	0.0048
Loa Loa (eye worm)	transcription factor SMAD2	0.0247	0.5338	0.5332
Echinococcus multilocularis	chromobox protein 1	0.007	0.1374	0.1374
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.1135	0.2431
Onchocerca volvulus		0.0011	0.0062	0.000000055293
Brugia malayi	Valyl-tRNA synthetase	0.0011	0.0062	0.0048
Onchocerca volvulus		0.0031	0.049	0.084
Onchocerca volvulus		0.0049	0.0891	0.1629
Brugia malayi	hypothetical protein	0.0011	0.0062	0.0048
Onchocerca volvulus		0.0055	0.1039	0.1919
Entamoeba histolytica	hypothetical protein	0.0036	0.0615	1
Schistosoma mansoni	chromobox protein-related (chromobox 1) (heterochromatin 1)	0.0011	0.0062	0.0133
Echinococcus granulosus	chromodomain helicase DNA binding protein 1	0.0011	0.0062	0.0062
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0615	0.1317
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.016	0.016
Schistosoma mansoni	chromobox protein	0.007	0.1374	0.2941
Echinococcus granulosus	lamin	0.0055	0.1039	0.1039
Schistosoma mansoni	smad	0.0017	0.0182	0.039
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0027	0.04	0.04
Schistosoma mansoni	chromodomain helicase DNA binding protein	0.0013	0.0101	0.0216
Brugia malayi	cytoplasmic intermediate filament protein	0.003	0.0466	0.0453
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0017	0.0182	0.0182
Onchocerca volvulus		0.0055	0.1039	0.1919
Brugia malayi	MH2 domain containing protein	0.0247	0.5338	0.5332
Echinococcus granulosus	Smad4	0.0017	0.0182	0.0182
Brugia malayi	Smad1	0.0017	0.0182	0.0169
Loa Loa (eye worm)	hypothetical protein	0.0016	0.016	0.0147
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0062	0.0048
Loa Loa (eye worm)	camk/mapkapk/mapkapk protein kinase	0.0217	0.467	0.4662
Schistosoma mansoni	chromobox protein	0.0011	0.0062	0.0133
Entamoeba histolytica	hypothetical protein	0.0036	0.0615	1
Schistosoma mansoni	lamin	0.0055	0.1039	0.2224
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0062	0.0048
Schistosoma mansoni	hypothetical protein	0.0034	0.0572	0.1226
Brugia malayi	Pre-SET motif family protein	0.021	0.4505	0.4498
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0017	0.0182	0.0182
Brugia malayi	MH2 domain containing protein	0.0017	0.0182	0.0169
Schistosoma mansoni	lamin	0.0055	0.1039	0.2224
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0684	0.1223
Trichomonas vaginalis	chromobox protein, putative	0.0042	0.0751	0.1354
Schistosoma mansoni	hypothetical protein	0.0016	0.016	0.0343
Brugia malayi	SET domain containing protein	0.0013	0.0102	0.0088
Loa Loa (eye worm)	hypothetical protein	0.0456	1	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.016	0.016
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0018	0.0217	0.0305
Echinococcus granulosus	smad	0.0017	0.0182	0.0182
Echinococcus granulosus	chromobox protein 1	0.007	0.1374	0.1374
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.1135	0.1135
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0031	0.0492	0.4009
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0031	0.049	0.0477
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0042	0.0751	0.1354
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.1135	0.5
Plasmodium vivax	SET domain protein, putative	0.0031	0.0492	1
Schistosoma mansoni	hypothetical protein	0.0016	0.016	0.0343
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0015	0.0134	0.0141
Trichomonas vaginalis	conserved hypothetical protein	0.0028	0.0428	0.0719
Loa Loa (eye worm)	hypothetical protein	0.0054	0.1016	0.1004
Echinococcus granulosus	Chromo domain	0.0011	0.0062	0.0062
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.1135	0.2431
Brugia malayi	MH1 domain containing protein	0.0017	0.0182	0.0169
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0049	0.0891	0.0878
Loa Loa (eye worm)	MH2 domain-containing protein	0.0017	0.0182	0.0169
Echinococcus multilocularis	muscleblind protein	0.0456	1	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0018	0.0217	0.0305
Brugia malayi	intermediate filament protein	0.0055	0.1039	0.1026
Brugia malayi	chromobox protein homolog 3	0.0039	0.0684	0.0672
Loa Loa (eye worm)	MH2 domain-containing protein	0.0247	0.5338	0.5332
Brugia malayi	Intermediate filament tail domain containing protein	0.0055	0.1039	0.1026
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.1135	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0927	0.0915
Echinococcus multilocularis	lamin dm0	0.0055	0.1039	0.1039
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0017	0.0182	0.0182
Echinococcus multilocularis	MAP kinase activated protein kinase 2	0.0217	0.467	0.467
Entamoeba histolytica	hypothetical protein	0.0036	0.0615	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0018	0.0217	0.0305
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.016	0.016
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0018	0.0217	0.0305
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0027	0.04	0.04
Echinococcus granulosus	muscleblind protein	0.0456	1	1
Echinococcus multilocularis	Chromo domain	0.0011	0.0062	0.0062
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0042	0.0749	0.1604
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0011	0.0062	0.5
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0018	0.0217	0.0305
Echinococcus multilocularis	musashi	0.0055	0.1039	0.1039
Schistosoma mansoni	smad1 5 8 and	0.0017	0.0182	0.039
Echinococcus multilocularis	lamin	0.0055	0.1039	0.1039
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0492	0.1054
Trichomonas vaginalis	chromobox protein, putative	0.007	0.1374	0.2577
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0684	0.1223
Echinococcus multilocularis	GPCR, family 2	0.0016	0.016	0.016
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0927	0.0915
Echinococcus multilocularis	muscleblind protein 1	0.0456	1	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0615	0.0615
Schistosoma mansoni	intermediate filament proteins	0.0055	0.1039	0.2224
Loa Loa (eye worm)	helicase	0.0011	0.0062	0.0048
Echinococcus granulosus	Chromobox protein 3	0.0011	0.0062	0.0062
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.1135	0.1135
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.0492	0.0492
Entamoeba histolytica	hypothetical protein	0.0036	0.0615	1
Schistosoma mansoni	serine/threonine protein kinase	0.0217	0.467	1
Schistosoma mansoni	chromobox protein	0.007	0.1374	0.2941
Schistosoma mansoni	chromobox protein	0.0011	0.0062	0.0133
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0029	0.0452	0.0452
Schistosoma mansoni	smad1 5 8 and	0.0017	0.0182	0.039
Echinococcus multilocularis	chromodomain helicase DNA binding protein 1	0.0011	0.0062	0.0062
Brugia malayi	Protein cec-1.	0.0011	0.0062	0.0048
Brugia malayi	hypothetical protein	0.0036	0.0615	0.0602
Echinococcus multilocularis	chromobox protein 2	0.0011	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0062	0.0048
Trichomonas vaginalis	chromobox protein, putative	0.007	0.1374	0.2577
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0494	0.0481
Schistosoma mansoni	hypothetical protein	0.0036	0.0615	0.1317
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0018	0.0217	0.0305
Schistosoma mansoni	cpg binding protein	0.0031	0.049	0.1049
Schistosoma mansoni	hypothetical protein	0.0016	0.016	0.0343
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0059	0.1135	0.5
Schistosoma mansoni	cpg binding protein	0.0032	0.0529	0.1132
Brugia malayi	MH1 domain containing protein	0.0017	0.0182	0.0169
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.021	0.4505	0.4498
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0031	0.0492	0.0492
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.1135	1
Schistosoma mansoni	chromobox protein-related (chromobox 1) (heterochromatin 1)	0.0011	0.0062	0.0133
Brugia malayi	Type III restriction enzyme, res subunit family protein	0.0011	0.0062	0.0048
Echinococcus multilocularis	Smad4	0.0017	0.0182	0.0182
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0492	0.1054
Trichomonas vaginalis	conserved hypothetical protein	0.0028	0.0428	0.0719
Brugia malayi	F/Y-rich N-terminus family protein	0.001	0.0039	0.0025
Loa Loa (eye worm)	hypothetical protein	0.0055	0.1039	0.1026

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	< 0.003 uM	Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis	ChEMBL.	20591669
IC50 (functional)	= 0.1 uM	Inhibition of LPS-induced TNFalpha production in human PBMC preincubated for 30 mins measured after 3 hrs of LPS stimulation	ChEMBL.	20591669
IC50 (binding)	= 3 uM	Inhibition of MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis	ChEMBL.	20591669

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	20591669

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: CHEMBL1801306

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 1083344