TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 346.379 | Formula: C21H18N2O3
H donors: 2 H acceptors: 1 LogP: 3.73 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc2c1COc1c(C2=O)ccc(c1)Nc1ccccc1N
InChi: 1S/C21H18N2O3/c1-25-19-8-4-5-14-16(19)12-26-20-11-13(9-10-15(20)21(14)24)23-18-7-3-2-6-17(18)22/h2-11,23H,12,22H2,1H3
InChiKey: WBPVYZVWJSSXBF-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 14	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	mitogen activated protein kinase 11	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus multilocularis	mitogen activated protein kinase 14	Get druggable targets OG5_128610	All targets in OG5_128610
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	Get druggable targets OG5_128610	All targets in OG5_128610
Candida albicans	MAP kinase involved in osmoregulation	Get druggable targets OG5_128610	All targets in OG5_128610
Leishmania donovani	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Leishmania braziliensis	mitogen-activated protein kinase 3, putative,map kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Leishmania mexicana	mitogen-activated protein kinase 3, putative,map kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus multilocularis	mitogen activated protein kinase 14	Get druggable targets OG5_128610	All targets in OG5_128610
Brugia malayi	P38 map kinase family protein 2	Get druggable targets OG5_128610	All targets in OG5_128610
Trypanosoma congolense	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus granulosus	mitogen activated protein kinase 11	Get druggable targets OG5_128610	All targets in OG5_128610
Trypanosoma brucei gambiense	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus granulosus	mitogen activated protein kinase 14	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus multilocularis	mitogen activated protein kinase 11	Get druggable targets OG5_128610	All targets in OG5_128610
Schistosoma japonicum	ko:K04441 p38 MAP kinase, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Candida albicans	MAP kinase involved in osmoregulation	Get druggable targets OG5_128610	All targets in OG5_128610
Leishmania infantum	mitogen-activated protein kinase 3, putative,map kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610

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 14	360 aa	336 aa	33.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	inosine 5' monophosphate dehydrogenase 2	0.0183	0.0669	0.1078
Loa Loa (eye worm)	hypothetical protein	0.0288	0.29	0.29
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0288	0.29	1
Plasmodium vivax	inosine-5'-monophosphate dehydrogenase, putative	0.0172	0.0436	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0288	0.29	0.29
Loa Loa (eye worm)	hypothetical protein	0.0156	0.0081	0.0081
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0288	0.29	1
Schistosoma mansoni	thyroid hormone receptor	0.0288	0.29	1
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0156	0.0081	0.013
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0288	0.29	0.29
Echinococcus multilocularis	ecdysone induced protein 78C	0.0288	0.29	1
Loa Loa (eye worm)	hypothetical protein	0.0288	0.29	0.29
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0288	0.29	0.29
Onchocerca volvulus	Bile acid receptor homolog	0.062	1	1
Loa Loa (eye worm)	hypothetical protein	0.0156	0.0081	0.0081
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0288	0.29	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0288	0.29	0.29
Loa Loa (eye worm)	steroid hormone receptor	0.0598	0.9531	0.9531
Trypanosoma cruzi	GMP reductase	0.0183	0.0669	1
Loa Loa (eye worm)	hypothetical protein	0.0156	0.0081	0.0081
Mycobacterium tuberculosis	Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase	0.0183	0.0669	0.5
Plasmodium falciparum	inosine-5'-monophosphate dehydrogenase	0.0172	0.0436	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.0288	0.29	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0288	0.29	0.29
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0288	0.29	1
Loa Loa (eye worm)	hypothetical protein	0.0288	0.29	0.29
Brugia malayi	hypothetical protein	0.0156	0.0081	0.0081
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0288	0.29	0.4676
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0288	0.29	0.29
Loa Loa (eye worm)	hypothetical protein	0.062	1	1
Brugia malayi	inosine-5'-monophosphate dehydrogenase family protein	0.0183	0.0669	0.0669
Echinococcus granulosus	FTZ F1 alpha	0.0288	0.29	0.4676
Loa Loa (eye worm)	hypothetical protein	0.0156	0.0081	0.0081
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0288	0.29	0.29
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0288	0.29	0.29
Loa Loa (eye worm)	hypothetical protein	0.0288	0.29	0.29
Trypanosoma brucei	GMP reductase	0.0183	0.0669	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0288	0.29	0.29
Schistosoma mansoni	inosine-5-monophosphate dehydrogenase	0.0183	0.0669	0.2084
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0288	0.29	0.29
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0156	0.0081	0.0081
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0288	0.29	0.29
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0288	0.29	0.4676
Loa Loa (eye worm)	hypothetical protein	0.0288	0.29	0.29
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0288	0.29	1
Schistosoma mansoni	nuclear hormone receptor	0.0288	0.29	1
Loa Loa (eye worm)	hypothetical protein	0.0288	0.29	0.29
Schistosoma mansoni	RAR-like nuclear receptor	0.0288	0.29	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0288	0.29	0.29
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0288	0.29	0.29
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0288	0.29	1
Brugia malayi	nuclear hormone receptor	0.0288	0.29	0.29
Schistosoma mansoni	coup transcription factor	0.0288	0.29	1
Loa Loa (eye worm)	IMP dehydrogenase 1	0.0183	0.0669	0.0669
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0288	0.29	0.29
Brugia malayi	Nuclear hormone receptor-like 1	0.0156	0.0081	0.0081
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0288	0.29	0.4676
Brugia malayi	Nuclear hormone receptor-like 1	0.0156	0.0081	0.0081
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0288	0.29	0.4676
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0288	0.29	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0288	0.29	0.29
Echinococcus multilocularis	inosine 5' monophosphate dehydrogenase 2	0.0183	0.0669	0.2305
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0288	0.29	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0288	0.29	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0288	0.29	1
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0183	0.0669	1
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0183	0.0669	1
Brugia malayi	steroid hormone receptor	0.0598	0.9531	0.9531
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0288	0.29	0.29
Leishmania major	guanosine monophosphate reductase	0.0183	0.0669	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0288	0.29	0.29
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0288	0.29	0.29
Mycobacterium leprae	Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD)	0.0183	0.0669	0.5
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0288	0.29	0.4676
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0183	0.0669	1
Trypanosoma cruzi	GMP reductase	0.0183	0.0669	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0288	0.29	0.29
Wolbachia endosymbiont of Brugia malayi	IMP dehydrogenase	0.0183	0.0669	0.5
Leishmania major	inosine-5-monophosphate dehydrogenase	0.0183	0.0669	1
Loa Loa (eye worm)	hypothetical protein	0.0288	0.29	0.29
Brugia malayi	Steroid receptor seven-up type 2	0.0288	0.29	0.29
Echinococcus multilocularis	FTZ F1 alpha	0.0288	0.29	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0288	0.29	1
Brugia malayi	nuclear receptor RXR	0.0156	0.0081	0.0081
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0288	0.29	0.4676
Brugia malayi	nuclear receptor NHR-88	0.0288	0.29	0.29
Toxoplasma gondii	IMP dehydrogenas	0.0183	0.0669	0.5
Echinococcus granulosus	ecdysone induced protein 78C	0.0288	0.29	0.4676
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0156	0.0081	0.0279
Echinococcus granulosus	thyroid hormone receptor alpha	0.0443	0.6203	1
Schistosoma mansoni	thyroid hormone receptor	0.0288	0.29	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0288	0.29	1
Mycobacterium ulcerans	inosine 5'-monophosphate dehydrogenase	0.0183	0.0669	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0288	0.29	0.29
Brugia malayi	hypothetical protein	0.0156	0.0081	0.0081
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0288	0.29	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0288	0.29	0.29
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0288	0.29	0.29
Trypanosoma brucei	inosine-5'-monophosphate dehydrogenase	0.0183	0.0669	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0288	0.29	0.4676
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0288	0.29	1
Loa Loa (eye worm)	hypothetical protein	0.0156	0.0081	0.0081

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)		Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA	ChEMBL.	24131218
IC50 (binding)	= 0.094 uM	Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP	ChEMBL.	24131218

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: CHEMBL3087486

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 1844392