TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 503.955 | Formula: C27H23ClFN5O2
H donors: 1 H acceptors: 1 LogP: 4.94 Rotable bonds: 5
Rule of 5 violations (Lipinski): 2
SMILES: Fc1ccc(nc1)C1ON=C(N1c1ccc(cc1)N1CCNCC1)c1ccc(o1)c1ccc(cc1)Cl
InChi: 1S/C27H23ClFN5O2/c28-19-3-1-18(2-4-19)24-11-12-25(35-24)26-32-36-27(23-10-5-20(29)17-31-23)34(26)22-8-6-21(7-9-22)33-15-13-30-14-16-33/h1-12,17,27,30H,13-16H2
InChiKey: WGJIAMSLBTZDEA-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 granulosus	MAP kinase activated protein kinase 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
Brugia malayi	map kinase activated protein kinase protein 2	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 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

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
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0016	0.0185	0.0264
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0359	0.0512
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0021	0.0359	0.0512
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0016	0.0185	0.0264
Echinococcus granulosus	hyperpolarization activated cyclic	0.0016	0.0185	0.0264
Treponema pallidum	cyclic nucleotide binding protein	0.0011	0	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0011	0.0019	0.0027
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0021	0.0359	1
Schistosoma mansoni	voltage-gated potassium channel	0.009	0.2699	0.3846
Leishmania major	UDP-galactopyranose mutase	0.0021	0.0359	1
Mycobacterium ulcerans	oxidoreductase	0.0021	0.0359	0.0359
Trypanosoma brucei	cAMP response protein 1, putative	0.0011	0	0.5
Echinococcus multilocularis	cGMP dependent protein kinase 1	0.0011	0.0019	0.0027
Echinococcus granulosus	cGMP dependent protein kinase 1	0.0011	0.0019	0.0027
Brugia malayi	Egg laying defective protein 4	0.0011	0.0019	0.0027
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0024	0.0443	0.0632
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0021	0.0359	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0024	0.0443	0.0632
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0016	0.0185	0.082
Echinococcus granulosus	potassium:sodium hyperpolarization activated	0.0016	0.0185	0.0264
Schistosoma mansoni	60S ribosomal protein L21	0.0013	0.0072	0.0103
Echinococcus granulosus	cGMP dependent protein kinase 1	0.0011	0.0019	0.0027
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0024	0.0443	0.0632
Giardia lamblia	CAMP-dependent protein kinase regulatory chain	0.0011	0	0.5
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0016	0.0185	0.082
Treponema pallidum	catabolite gene activator (Crp)	0.0011	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0359	0.0512
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0021	0.0359	0.0512
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.0072	0.0103
Treponema pallidum	cyclic nucleotide binding protein	0.0011	0	0.5
Leishmania major	protein kinase, putative	0.0011	0.0019	0.0527
Toxoplasma gondii	histone lysine-specific demethylase	0.0021	0.0359	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0077	0.2256	1
Brugia malayi	map kinase activated protein kinase protein 2	0.0217	0.7018	1
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0016	0.0185	0.0264
Echinococcus multilocularis		0.0021	0.0359	0.0512
Schistosoma mansoni	serine/threonine protein kinase	0.0011	0.0019	0.0027
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0016	0.0185	0.0264
Schistosoma mansoni	amine oxidase	0.0021	0.0359	0.0512
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0083	0.2441	0.3478
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0021	0.0359	1
Echinococcus granulosus	hyperpolarization activated cyclic	0.0016	0.0185	0.0264
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0021	0.0359	1
Trypanosoma brucei	cyclic nucleotide-binding domain containing protein, putative	0.0011	0	0.5
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0021	0.0359	1
Plasmodium vivax	hypothetical protein, conserved	0.0021	0.0359	1
Echinococcus multilocularis	potassium:sodium hyperpolarization activated	0.0016	0.0185	0.0264
Plasmodium falciparum	protoporphyrinogen oxidase	0.0021	0.0359	1
Echinococcus multilocularis	expressed conserved protein	0.0011	0.0019	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0185	0.0264
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0305	1	1
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0021	0.0359	0.0512
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0359	0.0512
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0021	0.0359	0.0512
Brugia malayi	hypothetical protein	0.0021	0.0359	0.0512
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0016	0.0185	0.0264
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.0284	0.927	1
Loa Loa (eye worm)	hypothetical protein	0.0072	0.2069	0.2949
Trypanosoma brucei	Flagellar Member 6	0.0011	0	0.5
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0021	0.0359	1
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0016	0.0185	0.0264
Schistosoma mansoni	serine/threonine protein kinase	0.0011	0.0019	0.0027
Echinococcus granulosus	MAP kinase activated protein kinase 2	0.0217	0.7018	1
Loa Loa (eye worm)	AGC/PKG protein kinase	0.0011	0.0019	0.0027
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0016	0.0185	0.0264
Schistosoma mansoni	serine/threonine protein kinase	0.0217	0.7018	1
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0083	0.2441	0.3478
Schistosoma mansoni	voltage-gated potassium channel	0.0024	0.0443	0.0632
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0016	0.0185	0.0264
Schistosoma mansoni	voltage-gated potassium channel	0.0016	0.0185	0.0264
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0359	0.0512
Onchocerca volvulus		0.0021	0.0359	1
Schistosoma mansoni	amine oxidase	0.0021	0.0359	0.0512
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0359	0.0512
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0021	0.0359	0.0387
Treponema pallidum	catabolite gene activator	0.0011	0	0.5
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0021	0.0359	0.0512
Brugia malayi	Cyclic-nucleotide gated cation channel	0.0016	0.0185	0.0264
Trypanosoma brucei	cAMP binding protein, putative	0.0011	0	0.5
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0077	0.2256	1
Brugia malayi	SWIRM domain containing protein	0.0021	0.0359	0.0512
Plasmodium vivax	hypothetical protein, conserved	0.0021	0.0359	1
Echinococcus multilocularis	cGMP dependent protein kinase 1	0.0011	0.0019	0.0027
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0021	0.0359	1
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0016	0.0185	0.0264
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0021	0.0359	0.0512
Echinococcus granulosus	cyclic nucleotide gated cation channel alpha 3	0.0016	0.0185	0.0264
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0359	0.0512
Echinococcus granulosus	cGMP dependent protein kinase	0.0011	0.0019	0.0027
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0021	0.0359	1
Echinococcus multilocularis	MAP kinase activated protein kinase 2	0.0217	0.7018	1
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0021	0.0359	1
Trypanosoma brucei	protein kinase A regulatory subunit	0.0011	0	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0024	0.0443	0.0632
Echinococcus multilocularis	cyclic nucleotide gated cation channel alpha 3	0.0016	0.0185	0.0264
Mycobacterium ulcerans	dehydrogenase	0.0021	0.0359	0.0359
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.0021	0.0359	0.0359
Plasmodium falciparum	cGMP-dependent protein kinase	0.0011	0.0019	0.0527
Mycobacterium ulcerans	monoamine oxidase	0.0021	0.0359	0.0359
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0443	0.0632
Echinococcus multilocularis	cyclic nucleotide gated cation channel	0.0016	0.0185	0.0264
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0016	0.0185	0.0264
Loa Loa (eye worm)	camk/mapkapk/mapkapk protein kinase	0.0217	0.7018	1
Schistosoma mansoni	voltage-gated potassium channel	0.009	0.2699	0.3846
Brugia malayi	amine oxidase, flavin-containing family protein	0.0021	0.0359	0.0512
Trypanosoma brucei	cyclic nucleotide-binding domain containing protein, putative	0.0011	0	0.5
Toxoplasma gondii	protein kinase G AGC kinase family member PKG	0.0011	0.0019	0.0527
Echinococcus granulosus	voltage gated potassium channel	0.0024	0.0443	0.0632
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0016	0.0185	0.0264
Mycobacterium tuberculosis	Possible oxidoreductase	0.0021	0.0359	0.0387
Echinococcus multilocularis	voltage gated potassium channel	0.0024	0.0443	0.0632
Leishmania major	protein kinase, putative	0.0011	0.0019	0.0527
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0083	0.2441	0.3478
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0083	0.2441	0.3478

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 3700 nM	Inhibition of MK2 in human THP1 cells assessed as inhibition of LPS-induced HSP27 Ser78 phosphorylation incubated for 60 mins prior to LPS-induction measured after 60 mins	ChEMBL.	24900435
IC50 (binding)	= 60 nM	Inhibition of MK2 using 5TAMRA-KKLNRTLSVA-COOH as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay in presence of 100 uM ATP	ChEMBL.	24900435

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: CHEMBL2036459

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 1655206