TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 424.514 | Formula: C26H20N2O2S
H donors: 2 H acceptors: 2 LogP: 6.04 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1cccs1)Nc1cccc(c1)Nc1ccc2c(c1)CCc1c(C2=O)cccc1
InChi: 1S/C26H20N2O2S/c29-25-22-8-2-1-5-17(22)10-11-18-15-21(12-13-23(18)25)27-19-6-3-7-20(16-19)28-26(30)24-9-4-14-31-24/h1-9,12-16,27H,10-11H2,(H,28,30)
InChiKey: KVTQCVZCQXCJQE-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
Trypanosoma brucei gambiense	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
Echinococcus granulosus	mitogen activated protein kinase 14	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
Leishmania mexicana	mitogen-activated protein kinase 3, putative,map kinase 3, 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
Echinococcus multilocularis	mitogen activated protein kinase 11	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
Brugia malayi	P38 map kinase family protein 2	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
Trypanosoma congolense	mitogen-activated protein kinase 3, putative	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
Echinococcus multilocularis	mitogen activated protein kinase 14	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
Leishmania braziliensis	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 granulosus	mitogen activated protein kinase 11	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
Leishmania infantum	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	GPCR family 2	0.0017	0.0366	0.0366
Brugia malayi	Cell division protein ftsZ	0.0092	0.4079	0.3854
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0092	0.4079	0.4079
Echinococcus granulosus	tubulin delta chain	0.0092	0.4079	0.4079
Schistosoma mansoni	hypothetical protein	0.0017	0.0366	0.0366
Echinococcus multilocularis	tubulin delta chain	0.0092	0.4079	0.4079
Loa Loa (eye worm)	hypothetical protein	0.0092	0.4079	0.3854
Mycobacterium tuberculosis	Cell division protein FtsZ	0.0092	0.4079	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0017	0.0366	0.0366
Schistosoma mansoni	tubulin subunit delta	0.0092	0.4079	0.4079
Trichomonas vaginalis	tubulin beta-1 chain, putative	0.0092	0.4079	0.4079
Schistosoma mansoni	tubulin subunit alpha	0.0092	0.4079	0.4079
Mycobacterium ulcerans	cell division protein FtsZ	0.0092	0.4079	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0092	0.4079	0.4079
Brugia malayi	MH2 domain containing protein	0.0132	0.6087	0.5939
Loa Loa (eye worm)	tubulin alpha 2	0.0119	0.5456	0.5284
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0119	0.5456	0.5456
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0017	0.0366	0.0366
Echinococcus granulosus	mitogen activated protein kinase 14	0.0152	0.7075	0.7075
Loa Loa (eye worm)	transcription factor SMAD2	0.0132	0.6087	0.5939
Mycobacterium leprae	cell division protein FtsZ	0.0092	0.4079	1
Schistosoma mansoni	tubulin subunit beta	0.0092	0.4079	0.4079
Trichomonas vaginalis	tubulin alpha chain, putative	0.0119	0.5456	0.5456
Trichomonas vaginalis	tubulin, putative	0.0119	0.5456	0.5456
Loa Loa (eye worm)	hypothetical protein	0.0053	0.2161	0.1864
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0152	0.7075	0.7075
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0119	0.5456	0.5456
Trichomonas vaginalis	tubulin alpha chain, putative	0.0119	0.5456	0.5456
Schistosoma mansoni	hypothetical protein	0.0017	0.0366	0.0366
Trichomonas vaginalis	tubulin, putative	0.0092	0.4079	0.4079
Loa Loa (eye worm)	tubulin beta chain	0.0092	0.4079	0.3854
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0152	0.7075	0.7075
Trypanosoma brucei	alpha tubulin, putative	0.0119	0.5456	0.2326
Schistosoma mansoni	hypothetical protein	0.0017	0.0366	0.0366
Loa Loa (eye worm)	hypothetical protein	0.0119	0.5456	0.5284
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.0152	0.7075	0.506
Brugia malayi	Tubulin beta chain	0.0092	0.4079	0.3854
Onchocerca volvulus		0.0119	0.5456	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.2161	0.1864
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsZ	0.0092	0.4079	1
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0152	0.7075	0.7075
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0152	0.7075	0.506
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.133	0.1001
Treponema pallidum	cell division protein FtsZ	0.0092	0.4079	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0017	0.0366	0.0366
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.2161	0.1864
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0152	0.7075	0.7075
Loa Loa (eye worm)	tubulin alpha 2	0.0119	0.5456	0.5284
Brugia malayi	Tubulin alpha chain	0.0092	0.4079	0.3854
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	0.0152	0.7075	0.506
Loa Loa (eye worm)	hypothetical protein	0.0036	0.133	0.1001
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.2161	0.1864
Brugia malayi	P38 map kinase family protein 2	0.0152	0.7075	0.6964
Trichomonas vaginalis	conserved hypothetical protein	0.0092	0.4079	0.4079
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0017	0.0366	0.0366
Trichomonas vaginalis	conserved hypothetical protein	0.0092	0.4079	0.4079
Loa Loa (eye worm)	tubulin alpha-3 chain	0.0092	0.4079	0.3854
Trichomonas vaginalis	tubulin beta chain, putative	0.0119	0.5456	0.5456
Trichomonas vaginalis	tubulin gamma chain, putative	0.0092	0.4079	0.4079
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0119	0.5456	0.5284
Schistosoma mansoni	hypothetical protein	0.0036	0.133	0.133
Loa Loa (eye worm)	MH2 domain-containing protein	0.0132	0.6087	0.5939
Trichomonas vaginalis	tubulin alpha chain, putative	0.0119	0.5456	0.5456
Echinococcus granulosus	mitogen activated protein kinase 11	0.0152	0.7075	0.7075
Schistosoma mansoni	hypothetical protein	0.0017	0.0366	0.0366
Echinococcus multilocularis	GPCR, family 2	0.0017	0.0366	0.0366
Trichomonas vaginalis	tubulin, putative	0.0119	0.5456	0.5456
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.0152	0.7075	0.6964
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0152	0.7075	0.506
Brugia malayi	Tubulin beta chain	0.0119	0.5456	0.5284

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.029 uM	Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2	ChEMBL.	22897496

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: CHEMBL2182073

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 1723643