TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 369.416 | Formula: C23H19N3O2
H donors: 2 H acceptors: 3 LogP: 4 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: C[C@H](c1ccccc1)NC1=C(C(=O)C1=O)Nc1ccnc(c1)c1ccccc1
InChi: 1S/C23H19N3O2/c1-15(16-8-4-2-5-9-16)25-20-21(23(28)22(20)27)26-18-12-13-24-19(14-18)17-10-6-3-7-11-17/h2-15,25H,1H3,(H,24,26)/t15-/m1/s1
InChiKey: KDSILWKEQMVTNF-OAHLLOKOSA-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
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
Schistosoma mansoni	serine/threonine protein kinase	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
Echinococcus multilocularis	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
Brugia malayi	beta-lactamase	0.0038	0.0095	0.0095
Brugia malayi	beta-lactamase family protein	0.0038	0.0095	0.0095
Loa Loa (eye worm)	hypothetical protein	0.025	1	1
Echinococcus granulosus	MAP kinase activated protein kinase 2	0.0217	0.8485	0.8471
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0064	0.13	0.1533
Brugia malayi	Muscleblind-like protein	0.0166	0.6087	0.6087
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.006	0.1099	0.1099
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0095	0.5
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0064	0.13	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0095	0.5
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0095	0.0095
Schistosoma mansoni	serine/threonine protein kinase	0.0217	0.8485	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0038	0.0095	0.0095
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.0095	0.0112
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0095	0.0095
Onchocerca volvulus		0.0051	0.0699	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0095	0.5
Loa Loa (eye worm)	hypothetical protein	0.0166	0.6087	0.6087
Echinococcus multilocularis	muscleblind protein 1	0.0166	0.6087	0.6049
Plasmodium vivax	hypothetical protein, conserved	0.0038	0.0095	0.5
Schistosoma mansoni	survival motor neuron protein	0.0051	0.0699	0.0824
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.0779	0.0779
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0095	0.0095
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0051	0.0699	0.0699
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0095	0.0095
Mycobacterium leprae	conserved hypothetical protein	0.0038	0.0095	0.5
Schistosoma mansoni	hypothetical protein	0.0051	0.0699	0.0824
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0064	0.13	0.1217
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0064	0.13	1
Trypanosoma brucei	hypothetical protein, conserved	0.0038	0.0095	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0095	0.5
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0095	0.0095
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0095	0.0095
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.0095	0.5
Brugia malayi	beta-lactamase family protein	0.0038	0.0095	0.0095
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0064	0.13	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0243	0.9682	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.0779	0.0779
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.0779	0.0779
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0095	0.5
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0779	0.0779
Loa Loa (eye worm)	beta-lactamase	0.0038	0.0095	0.0095
Echinococcus granulosus	muscleblind protein	0.0166	0.6087	0.6049
Echinococcus multilocularis	MAP kinase activated protein kinase 2	0.0217	0.8485	0.8471
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.0095	0.0112
Mycobacterium leprae	Probable lipase LipE	0.0038	0.0095	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.0095	0.5
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0064	0.13	0.13
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0038	0.0095	0.0095
Loa Loa (eye worm)	hypothetical protein	0.0166	0.6087	0.6087
Echinococcus granulosus	survival motor neuron protein 1	0.025	1	1
Echinococcus multilocularis	muscleblind protein	0.0166	0.6087	0.6049
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0064	0.13	0.1217
Loa Loa (eye worm)	camk/mapkapk/mapkapk protein kinase	0.0217	0.8485	0.8485
Brugia malayi	map kinase activated protein kinase protein 2	0.0217	0.8485	0.8485
Toxoplasma gondii	ABC1 family protein	0.0038	0.0095	0.5
Trichomonas vaginalis	esterase, putative	0.0038	0.0095	0.5
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0064	0.13	0.1257
Echinococcus multilocularis	survival motor neuron protein 1	0.025	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.6 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: CHEMBL511419

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 1009706