TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 581.663 | Formula: C36H31N5O3
H donors: 1 H acceptors: 3 LogP: 5.21 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: N#Cc1ccc(cc1)c1oc2c(c1)Cc1c(N(C2=O)Cc2ccccc2c2cnccc2OC)ccc(c1)N1CCNCC1
InChi: 1S/C36H31N5O3/c1-43-33-12-13-39-22-31(33)30-5-3-2-4-26(30)23-41-32-11-10-29(40-16-14-38-15-17-40)19-27(32)18-28-20-34(44-35(28)36(41)42)25-8-6-24(21-37)7-9-25/h2-13,19-20,22,38H,14-18,23H2,1H3
InChiKey: CSBGNVBFRVOCQG-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
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
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	0.0066	0.0285	0.0285
Trichomonas vaginalis	conserved hypothetical protein	0.0066	0.0285	1
Trypanosoma cruzi	Diacylglycerol kinase catalytic domain containing protein, putative	0.0066	0.0285	1
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0018	0	0.5
Trypanosoma brucei	Sphingosine kinase	0.0066	0.0285	1
Trichomonas vaginalis	sphingosine kinase, putative	0.0066	0.0285	1
Trypanosoma cruzi	diacylglycerol kinase-like protein, putative	0.0066	0.0285	1
Loa Loa (eye worm)	camk/mapkapk/mapkapk protein kinase	0.0217	0.1186	0.1186
Echinococcus granulosus	Diacylglycerol kinase theta	0.0066	0.0285	0.0285
Onchocerca volvulus	Ceramide kinase 1 homolog	0.0066	0.0285	0.5
Entamoeba histolytica	diacylglycerol kinase, putative	0.0066	0.0285	0.0285
Brugia malayi	Ceramide kinase	0.0066	0.0285	0.2402
Echinococcus granulosus	ceramide kinase	0.0066	0.0285	0.0285
Echinococcus multilocularis	acylglycerol kinase, mitochondrial	0.0066	0.0285	0.0285
Trichomonas vaginalis	diacylglycerol kinase, putative	0.0066	0.0285	1
Trichomonas vaginalis	bmru protein, putative	0.0066	0.0285	1
Echinococcus multilocularis	ceramide kinase	0.0066	0.0285	0.0285
Plasmodium falciparum	diacylglycerol kinase, putative	0.0066	0.0285	1
Echinococcus multilocularis	sphingosine kinase 1	0.1698	1	1
Trichomonas vaginalis	diacylglycerol kinase, zeta, iota, putative	0.0066	0.0285	1
Brugia malayi	diacylglycerol kinase	0.0066	0.0285	0.2402
Leishmania major	diacylglycerol kinase-like protein	0.0066	0.0285	1
Brugia malayi	map kinase activated protein kinase protein 2	0.0217	0.1186	1
Trypanosoma cruzi	Sphingosine kinase	0.0066	0.0285	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0	0.5
Leishmania major	hypothetical protein, conserved	0.0066	0.0285	1
Leishmania major	sphingosine kinase A, B, putative	0.0066	0.0285	1
Trypanosoma cruzi	Sphingosine kinase	0.0066	0.0285	1
Trypanosoma cruzi	diacylglycerol kinase-like protein, putative	0.0066	0.0285	1
Plasmodium vivax	diacylglycerol kinase, putative	0.0066	0.0285	1
Mycobacterium ulcerans	hypothetical protein	0.1698	1	1
Schistosoma mansoni	diacylglycerol kinase zeta iota	0.0066	0.0285	0.0285
Leishmania major	diacylglycerol kinase, putative	0.0066	0.0285	1
Leishmania major	hypothetical protein, conserved	0.0066	0.0285	1
Plasmodium falciparum	diacylglycerol kinase, putative	0.0066	0.0285	1
Loa Loa (eye worm)	diacylglycerol kinase 2	0.0066	0.0285	0.0285
Loa Loa (eye worm)	hypothetical protein	0.1698	1	1
Brugia malayi	Diacylglycerol kinase protein 2	0.0066	0.0285	0.2402
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0285	0.0285
Trypanosoma brucei	hypothetical protein, conserved	0.0066	0.0285	1
Brugia malayi	diacylglycerol kinase	0.0066	0.0285	0.2402
Brugia malayi	Eye-specific diacylglycerol kinase	0.0066	0.0285	0.2402
Mycobacterium tuberculosis	Conserved protein	0.1698	1	1
Entamoeba histolytica	hypothetical protein, conserved	0.1698	1	1
Entamoeba histolytica	diacylglycerol kinase, putative	0.0066	0.0285	0.0285
Echinococcus multilocularis	MAP kinase activated protein kinase 2	0.0217	0.1186	0.1186
Schistosoma mansoni	diacylglycerol kinase theta	0.0066	0.0285	0.0285
Loa Loa (eye worm)	eye-specific diacylglycerol kinase	0.0066	0.0285	0.0285
Onchocerca volvulus		0.0066	0.0285	0.5
Schistosoma mansoni	diacylglycerol kinase theta	0.0066	0.0285	0.0285
Trypanosoma cruzi	diacylglycerol kinase, putative	0.0066	0.0285	1
Trichomonas vaginalis	diacylglycerol kinase, putative	0.0066	0.0285	1
Mycobacterium ulcerans	diacylglycerol kinase	0.0066	0.0285	0.0285
Plasmodium vivax	diacylglycerol kinase, putative	0.0066	0.0285	1
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0285	0.0285
Mycobacterium tuberculosis	Diacylglycerol kinase	0.0066	0.0285	0.0285
Entamoeba histolytica	diacylglycerol kinase, putative	0.0066	0.0285	0.0285
Trypanosoma cruzi	hypothetical protein, conserved	0.0066	0.0285	1
Trichomonas vaginalis	diacylglycerol kinase, epsilon, putative	0.0066	0.0285	1
Brugia malayi	hypothetical protein	0.0066	0.0285	0.2402
Echinococcus multilocularis	Diacylglycerol kinase zeta	0.0066	0.0285	0.0285
Toxoplasma gondii	diacylglycerol kinase, putative	0.0066	0.0285	1
Echinococcus multilocularis	Diacylglycerol kinase theta	0.0066	0.0285	0.0285
Trichomonas vaginalis	sphingosine kinase, putative	0.0066	0.0285	1
Schistosoma mansoni	sphingoid long chain base kinase	0.1698	1	1
Echinococcus granulosus	acylglycerol kinase mitochondrial	0.0066	0.0285	0.0285
Trypanosoma brucei	Diacylglycerol kinase catalytic domain containing protein, putative	0.0066	0.0285	1
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0285	0.0285
Loa Loa (eye worm)	ceramide kinase	0.0066	0.0285	0.0285
Entamoeba histolytica	diacylglycerol kinase, putative	0.0066	0.0285	0.0285
Toxoplasma gondii	diacylglycerol kinase catalytic domain-containing protein	0.0066	0.0285	1
Echinococcus granulosus	MAP kinase activated protein kinase 2	0.0217	0.1186	0.1186
Schistosoma mansoni	sphingosine kinase A B	0.1698	1	1
Schistosoma mansoni	proteasome subunit alpha 6 (T01 family)	0.0066	0.0285	0.0285
Trypanosoma brucei	diacylglycerol kinase, putative	0.0066	0.0285	1
Trichomonas vaginalis	diacylglycerol kinase, zeta, iota, putative	0.0066	0.0285	1
Toxoplasma gondii	diacylglycerol kinase accessory domain (presumed) domain-containing protein	0.0066	0.0285	1
Trypanosoma cruzi	diacylglycerol kinase, putative	0.0066	0.0285	1
Echinococcus granulosus	Diacylglycerol kinase zeta	0.0066	0.0285	0.0285
Schistosoma mansoni	serine/threonine protein kinase	0.0217	0.1186	0.1186
Trichomonas vaginalis	bmru protein, putative	0.0066	0.0285	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 6.8 nM	Inhibition of MK2 (unknown origin) phosphorylation using TAMRA labeled peptide as substrate incubated 30 mins before substrate addition measured after 30 mins	ChEMBL.	23602398

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: CHEMBL2385546

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 1778329