TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 387.406 | Formula: C23H18FN3O2
H donors: 2 H acceptors: 3 LogP: 4.1 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Fc1cccc(c1)c1nccc(c1)NC1=C(C(=O)C1=O)N[C@@H](c1ccccc1)C
InChi: 1S/C23H18FN3O2/c1-14(15-6-3-2-4-7-15)26-20-21(23(29)22(20)28)27-18-10-11-25-19(13-18)16-8-5-9-17(24)12-16/h2-14,26H,1H3,(H,25,27)/t14-/m1/s1
InChiKey: KFGIOHZBOIRNRH-CQSZACIVSA-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
Schistosoma mansoni	serine/threonine protein kinase	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
Loa Loa (eye worm)	camk/mapkapk/mapkapk protein kinase	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
Echinococcus granulosus	MAP kinase activated protein kinase 2	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
Schistosoma mansoni	hypothetical protein	0.0048	0.0942	0.0942
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.1349	0.1357
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0048	0.0942	0.1361
Trypanosoma cruzi	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.0105	0.2609	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0843	0.0848
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.0106	0.2663	0.3849
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.0106	0.2663	0.2677
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.1349	0.1349
Echinococcus granulosus	MAP kinase activated protein kinase 2	0.0219	0.597	0.6003
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0016	0	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0843	0.0843
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0048	0.0942	0.0947
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.0106	0.2663	0.3849
Schistosoma mansoni	hypothetical protein	0.0181	0.4867	0.4867
Toxoplasma gondii	isocitrate dehydrogenase	0.0016	0	0.5
Echinococcus granulosus	GPCR family 2	0.0048	0.0942	0.0947
Loa Loa (eye worm)	STE/STE20/KHS protein kinase	0.0106	0.2663	0.2677
Schistosoma mansoni	hypothetical protein	0.0048	0.0942	0.0942
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0016	0	0.5
Echinococcus granulosus	GTPase activating Rap:RanGAP domain 3	0.0105	0.2609	0.2623
Brugia malayi	RNA binding protein	0.0062	0.1349	0.1349
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.1349	0.1349
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.1349	0.1349
Echinococcus granulosus	geminin	0.0181	0.4867	0.4893
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.1349	0.1349
Echinococcus granulosus	protein kinase	0.0251	0.6919	0.6957
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0843	0.0843
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0048	0.0942	0.0947
Brugia malayi	Temporarily assigned gene name protein 59	0.0105	0.2609	0.2609
Brugia malayi	Protein kinase domain containing protein	0.0106	0.2663	0.2663
Loa Loa (eye worm)	transcription factor SMAD2	0.012	0.3066	0.3083
Brugia malayi	MH2 domain containing protein	0.012	0.3066	0.3066
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0843	0.0843
Echinococcus granulosus	tar DNA binding protein	0.0062	0.1349	0.1357
Brugia malayi	latrophilin 2 splice variant baaae	0.0104	0.2583	0.2583
Loa Loa (eye worm)	hypothetical protein	0.0105	0.2609	0.2623
Loa Loa (eye worm)	hypothetical protein	0.0105	0.2609	0.2623
Schistosoma mansoni	protein kinase	0.0356	1	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.1349	0.1357
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0152	0.3997	0.3997
Trypanosoma brucei	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.0105	0.2609	1
Brugia malayi	map kinase activated protein kinase protein 2	0.0219	0.597	0.597
Loa Loa (eye worm)	MH2 domain-containing protein	0.012	0.3066	0.3083
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.0105	0.2609	0.2609
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0942	0.0947
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.1349	0.195
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0152	0.3997	0.4019
Schistosoma mansoni	hypothetical protein	0.0048	0.0942	0.0942
Schistosoma mansoni	protein kinase	0.0106	0.2663	0.2663
Schistosoma mansoni	serine/threonine protein kinase	0.0219	0.597	0.597
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0048	0.0942	0.0947
Schistosoma mansoni	vam6/vps39 related	0.0105	0.2609	0.2609
Loa Loa (eye worm)	hypothetical protein	0.0105	0.2609	0.2623
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0152	0.3997	0.3997
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0843	0.0848
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0048	0.0942	0.0942
Brugia malayi	hypothetical protein	0.0105	0.2609	0.2609
Echinococcus multilocularis	GPCR, family 2	0.0048	0.0942	0.1361
Schistosoma mansoni	hypothetical protein	0.0104	0.2583	0.2583
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0843	0.0843
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.0106	0.2663	0.2677
Loa Loa (eye worm)	hypothetical protein	0.0104	0.2583	0.2597
Toxoplasma gondii	isocitrate dehydrogenase	0.0016	0	0.5
Echinococcus multilocularis		0.0251	0.6919	1
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0106	0.2663	0.3849
Schistosoma mansoni	hypothetical protein	0.0105	0.2609	0.2609
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0152	0.3997	0.4019
Schistosoma mansoni	serine/threonine protein kinase	0.0106	0.2663	0.2663
Echinococcus multilocularis	geminin	0.0181	0.4867	0.7034
Loa Loa (eye worm)	camk/mapkapk/mapkapk protein kinase	0.0219	0.597	0.6003
Schistosoma mansoni	hypothetical protein	0.0181	0.4867	0.4867
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.0105	0.2609	0.2609
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0048	0.0942	0.1361
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.1349	0.1349
Loa Loa (eye worm)	STE/STE20/MSN protein kinase	0.0251	0.6919	0.6957
Echinococcus granulosus	serine:threonine protein kinase mig 15	0.0354	0.9946	1
Loa Loa (eye worm)	RNA binding protein	0.0062	0.1349	0.1357
Echinococcus multilocularis	MAP kinase activated protein kinase 2	0.0219	0.597	0.8629
Schistosoma mansoni	hypothetical protein	0.0048	0.0942	0.0942
Schistosoma mansoni	rap gtpase-activating protein	0.0105	0.2609	0.2609
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0843	0.0848
Schistosoma mansoni	serine/threonine protein kinase	0.0106	0.2663	0.2663
Onchocerca volvulus		0.0105	0.2609	0.5
Loa Loa (eye worm)	hypothetical protein	0.0354	0.9946	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0843	0.1219
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0106	0.2663	0.2677
Brugia malayi	TAR-binding protein	0.0062	0.1349	0.1349
Brugia malayi	Latrophilin receptor protein 2	0.0048	0.0942	0.0942
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.1349	0.1349
Echinococcus multilocularis	GTPase activating Rap:RanGAP domain 3	0.0105	0.2609	0.377
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0843	0.1219
Schistosoma mansoni	protein kinase	0.0251	0.6919	0.6919
Trypanosoma cruzi	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.0105	0.2609	1
Echinococcus granulosus	Vam6:Vps39 protein	0.0105	0.2609	0.2623
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0016	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 6.6 uM	Inhibition of human recombinant MK2	ChEMBL.	19364658

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: CHEMBL449692

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 953972