TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 429.514 | Formula: C25H27N5O2
H donors: 4 H acceptors: 3 LogP: 2.41 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccc(c(c1)C)C)Nc1nccc(c1)c1cc2c([nH]1)C1(CCNCC1)CNC2=O
InChi: 1S/C25H27N5O2/c1-15-3-4-18(11-16(15)2)23(31)30-21-12-17(5-8-27-21)20-13-19-22(29-20)25(14-28-24(19)32)6-9-26-10-7-25/h3-5,8,11-13,26,29H,6-7,9-10,14H2,1-2H3,(H,28,32)(H,27,30,31)
InChiKey: JLSAYGNBEXSZKV-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
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
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 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
Echinococcus granulosus	hypothetical protein	0.0269	0.4677	0.4677
Echinococcus granulosus	MAP kinase activated protein kinase 2	0.0217	0.3283	0.3283
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0269	0.4677	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0269	0.4677	0.5
Brugia malayi	map kinase activated protein kinase protein 2	0.0217	0.3283	0.702
Loa Loa (eye worm)	oxidoreductase	0.0269	0.4677	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0269	0.4677	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0269	0.4677	0.4677
Echinococcus multilocularis	aldo keto reductase	0.0269	0.4677	0.4677
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0269	0.4677	0.4677
Brugia malayi	Muscleblind-like protein	0.0146	0.1354	0.2894
Trichomonas vaginalis	aldo-keto reductase, putative	0.0269	0.4677	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0269	0.4677	0.4677
Entamoeba histolytica	aldose reductase, putative	0.0269	0.4677	0.5
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0122	0.0708	0.0708
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0269	0.4677	0.4677
Trypanosoma brucei	prostaglandin f synthase	0.0269	0.4677	0.5
Schistosoma mansoni	aldo-keto reductase	0.0269	0.4677	1
Loa Loa (eye worm)	oxidoreductase	0.0269	0.4677	1
Giardia lamblia	Aldose reductase	0.0269	0.4677	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0269	0.4677	0.5
Mycobacterium ulcerans	oxidoreductase	0.0269	0.4677	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0269	0.4677	0.4677
Loa Loa (eye worm)	oxidoreductase	0.0269	0.4677	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0269	0.4677	0.4677
Trypanosoma cruzi	aldo/keto reductase, putative	0.0269	0.4677	0.5
Trichomonas vaginalis	aldo/keto reductase, putative	0.0269	0.4677	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0269	0.4677	0.4677
Toxoplasma gondii	aldose reductase, putative	0.0269	0.4677	1
Entamoeba histolytica	aldose reductase, putative	0.0269	0.4677	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0269	0.4677	0.4677
Echinococcus multilocularis	high affinity cAMP specific 3',5' cyclic	0.0468	1	1
Giardia lamblia	Aldose reductase	0.0269	0.4677	1
Leishmania major	prostaglandin f synthase, putative	0.0269	0.4677	0.5
Mycobacterium tuberculosis	Probable oxidoreductase	0.0269	0.4677	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0269	0.4677	0.4677
Echinococcus multilocularis	aldo keto reductase	0.0269	0.4677	0.4677
Loa Loa (eye worm)	hypothetical protein	0.0269	0.4677	1
Schistosoma mansoni	serine/threonine protein kinase	0.0217	0.3283	0.6488
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0269	0.4677	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0269	0.4677	0.4677
Schistosoma mansoni	pol-related	0.0269	0.4677	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0269	0.4677	0.5
Trichomonas vaginalis	aldo/keto reductase, putative	0.0269	0.4677	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0269	0.4677	0.5
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0122	0.0708	0.0708
Trichomonas vaginalis	aldo-keto reductase, putative	0.0269	0.4677	0.5
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0269	0.4677	0.5
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0269	0.4677	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0269	0.4677	0.4677
Trichomonas vaginalis	aldo/keto reductase, putative	0.0269	0.4677	0.5
Trypanosoma cruzi	aldo-keto reductase	0.0269	0.4677	0.5
Onchocerca volvulus		0.0269	0.4677	0.5
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0269	0.4677	0.5
Leishmania major	aldo-keto reductase-like protein	0.0269	0.4677	0.5
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0269	0.4677	1
Echinococcus granulosus	muscleblind protein	0.0146	0.1354	0.1354
Trichomonas vaginalis	aldo-keto reductase, putative	0.0269	0.4677	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0269	0.4677	0.4677
Schistosoma mansoni	aldo-keto reductase	0.0269	0.4677	1
Echinococcus granulosus	aldo keto reductase	0.0269	0.4677	0.4677
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0269	0.4677	0.4677
Echinococcus granulosus	aldo keto reductase	0.0269	0.4677	0.4677
Echinococcus granulosus	aldo keto reductase	0.0269	0.4677	0.4677
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0269	0.4677	0.4677
Echinococcus multilocularis	aldo keto reductase	0.0269	0.4677	0.4677
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0269	0.4677	0.4677
Loa Loa (eye worm)	oxidoreductase	0.0269	0.4677	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0269	0.4677	0.5
Echinococcus multilocularis	aldehyde reductase	0.0191	0.2582	0.2582
Entamoeba histolytica	aldose reductase, putative	0.0269	0.4677	0.5
Loa Loa (eye worm)	hypothetical protein	0.0146	0.1354	0.2894
Onchocerca volvulus		0.0269	0.4677	0.5
Onchocerca volvulus		0.0269	0.4677	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0269	0.4677	0.5
Trypanosoma brucei	aldo-keto reductase, putative	0.0269	0.4677	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0269	0.4677	0.4677
Loa Loa (eye worm)	camk/mapkapk/mapkapk protein kinase	0.0217	0.3283	0.702
Echinococcus multilocularis	aldo keto reductase	0.0269	0.4677	0.4677
Trichomonas vaginalis	aldo-keto reductase, putative	0.0269	0.4677	0.5
Echinococcus multilocularis	muscleblind protein	0.0146	0.1354	0.1354
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0708	0.1514
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0269	0.4677	1
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0122	0.0708	0.0708
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0269	0.4677	0.5
Onchocerca volvulus		0.0269	0.4677	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0269	0.4677	0.4677
Trichomonas vaginalis	aldo-keto reductase, putative	0.0269	0.4677	0.5
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0269	0.4677	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0269	0.4677	0.4677
Echinococcus multilocularis	muscleblind protein 1	0.0146	0.1354	0.1354
Echinococcus granulosus	aldehyde reductase	0.0191	0.2582	0.2582
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0269	0.4677	0.4677
Loa Loa (eye worm)	oxidoreductase	0.0269	0.4677	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0269	0.4677	0.5
Loa Loa (eye worm)	hypothetical protein	0.0146	0.1354	0.2894
Echinococcus multilocularis	MAP kinase activated protein kinase 2	0.0217	0.3283	0.3283
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0269	0.4677	0.4677
Onchocerca volvulus		0.0269	0.4677	0.5
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0122	0.0708	0.0708
Onchocerca volvulus		0.0269	0.4677	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 1 nM	Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 mins before substrate addition measured after 2 hrs by IMAP assay	ChEMBL.	22119462
EC50 (functional)	= 0.23 uM	Inhibition of LPS-induced TNFalpha production in human THP1 cells pre-incubated for 30 mins prior to LPS-induction measured after 4 hrs by ELISA	ChEMBL.	22119462
EC50 (binding)	= 0.35 uM	Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 cells pre-incubated for 60 mins prior to LPS-induction measured after 60 mins by multi-spot assay	ChEMBL.	22119462
EC50 (functional)	= 0.89 uM	Inhibition of LPS-induced TNFalpha production in human PBMC pre-incubated for 30 mins prior to LPS-induction measured after 4 hrs by ELISA	ChEMBL.	22119462

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	22119462

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: CHEMBL1933162

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 1589821