TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 465.568 | Formula: C24H27N5O3S
H donors: 3 H acceptors: 4 LogP: 3.53 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccc2c(c1)n1c(c2)C(=O)NCC1(C)C)Nc1scc(n1)C(=O)NC1CCCCC1
InChi: 1S/C24H27N5O3S/c1-24(2)13-25-22(32)19-10-14-8-9-15(11-18(14)29(19)24)20(30)28-23-27-17(12-33-23)21(31)26-16-6-4-3-5-7-16/h8-12,16H,3-7,13H2,1-2H3,(H,25,32)(H,26,31)(H,27,28,30)
InChiKey: NCJUTJMETHXIGT-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
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 granulosus	MAP kinase activated protein kinase 2	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
Echinococcus multilocularis	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

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
Leishmania major	nucleoside phosphorylase-like protein	0.0076	0.1583	1
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0076	0.1583	0.1583
Brugia malayi	Sodium/potassium-transporting ATPase alpha chain, putative	0.0071	0.1432	0.1432
Plasmodium falciparum	non-SERCA-type Ca2+ -transporting P-ATPase	0.0034	0.0351	0.1354
Echinococcus multilocularis	MAP kinase activated protein kinase 2	0.0217	0.5639	0.5569
Echinococcus granulosus	purine nucleoside phosphorylase	0.0369	1	1
Trypanosoma cruzi	calcium motive p-type ATPase, putative	0.0027	0.0158	0.1001
Mycobacterium leprae	Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP)	0.0369	1	1
Brugia malayi	Na,K-ATPase alpha subunit	0.0082	0.1741	0.1741
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0076	0.1583	1
Loa Loa (eye worm)	hypothetical protein	0.0082	0.1741	0.2232
Loa Loa (eye worm)	hypothetical protein	0.0201	0.5154	0.6606
Trichomonas vaginalis	cation-transporting ATPase fungi, putative	0.0034	0.0351	0.0351
Leishmania major	vacuolar-type Ca2 -ATPase, putative	0.0034	0.0351	0.222
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0076	0.1583	1
Schistosoma mansoni	uridine phosphorylase	0.0076	0.1583	0.1448
Echinococcus multilocularis	uridine phosphorylase 1	0.0076	0.1583	0.1448
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0034	0.0351	0.0351
Toxoplasma gondii	P-type ATPase4, putative	0.0034	0.0351	0.222
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0201	0.5154	0.5076
Schistosoma mansoni	Na+/K+ transporting ATPase subunit alpha	0.0082	0.1741	0.1609
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0369	1	1
Echinococcus granulosus	uridine phosphorylase 1	0.0076	0.1583	0.1448
Chlamydia trachomatis	AMP nucleosidase	0.0076	0.1583	0.5
Trypanosoma cruzi	plasma membrane Ca2+ ATPase	0.0034	0.0351	0.222
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0201	0.5154	0.5076
Brugia malayi	Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type	0.0027	0.0158	0.0158
Echinococcus granulosus	purine nucleoside phosphorylase	0.0369	1	1
Echinococcus multilocularis	nervana 2	0.0201	0.5154	0.5076
Toxoplasma gondii	plasma membrane-type Ca(2+)-ATPase A1 PMCAA1	0.0027	0.0158	0.1001
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0076	0.1583	1
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0123	0.2931	0.2817
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0293	0.7802	0.7767
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0076	0.1583	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0369	1	1
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0201	0.5154	0.5076
Brugia malayi	MTAP	0.0076	0.1583	0.1583
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0369	1	1
Echinococcus multilocularis	nervana 2	0.0123	0.2931	0.2817
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0369	1	1
Trichomonas vaginalis	cation-transporting ATPase, putative	0.0034	0.0351	0.0351
Echinococcus granulosus	Na:K ATPase alpha subunit	0.0075	0.1549	0.1412
Echinococcus granulosus	purine nucleoside phosphorylase	0.0369	1	1
Echinococcus granulosus	calcium transporting ATPase type 2C member	0.0034	0.0351	0.0196
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0201	0.5154	0.5076
Schistosoma mansoni	ATPase	0.0034	0.0351	0.0196
Trypanosoma cruzi	plasma membrane Ca2+ ATPase	0.0034	0.0351	0.222
Schistosoma mansoni	sodium / potassium ATPase beta chain	0.0123	0.2931	0.2817
Leishmania major	vacuolar-type Ca2 -ATPase, putative	0.0034	0.0351	0.222
Leishmania major	P-type ATPase, putative	0.0027	0.0158	0.1001
Mycobacterium ulcerans	5'-methylthioadenosine phosphorylase	0.0076	0.1583	0.1548
Mycobacterium tuberculosis	Hypothetical protein	0.0076	0.1583	0.1548
Entamoeba histolytica	MTA/SAH nucleosidase, putative	0.0076	0.1583	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0369	1	1
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0123	0.2931	0.2817
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0076	0.1583	0.1448
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0076	0.1583	0.1548
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0034	0.0351	0.0351
Echinococcus granulosus	nervana 2	0.0201	0.5154	0.5076
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0027	0.0158	0.0158
Echinococcus multilocularis	Na+:K+ ATPase alpha subunit	0.0075	0.1549	0.1412
Mycobacterium tuberculosis	Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP)	0.0369	1	1
Schistosoma mansoni	purine nucleoside phosphorylase	0.0369	1	1
Brugia malayi	Membrane calcium atpase protein 3	0.0027	0.0158	0.0158
Echinococcus granulosus	inosine guanosine and xanthosine phosphorylase	0.0293	0.7802	0.7767
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0293	0.7802	0.7767
Echinococcus granulosus	purine nucleoside phosphorylase	0.0369	1	1
Loa Loa (eye worm)	hypothetical protein	0.0059	0.108	0.1384
Trypanosoma cruzi	Calcium ATPase SERCA-like	0.0034	0.0351	0.222
Giardia lamblia	5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase	0.0076	0.1583	0.1448
Echinococcus granulosus	nervana 2	0.0123	0.2931	0.2817
Plasmodium falciparum	purine nucleoside phosphorylase	0.0076	0.1583	1
Loa Loa (eye worm)	hypothetical protein	0.0201	0.5154	0.6606
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0123	0.2931	0.2817
Echinococcus granulosus	purine nucleoside phosphorylase	0.0369	1	1
Echinococcus multilocularis	nervana 2	0.0201	0.5154	0.5076
Leishmania major	calcium-transporting ATPase, putative	0.0027	0.0158	0.1001
Giardia lamblia	Potassium-transporting ATPase alpha chain 1	0.0075	0.1549	0.1412
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0076	0.1583	0.1448
Brugia malayi	uridine phosphorylase family protein	0.0076	0.1583	0.1583
Giardia lamblia	UPL-1	0.0076	0.1583	0.1448
Echinococcus granulosus	purine nucleoside phosphorylase	0.0369	1	1
Trypanosoma brucei	vacuolar-type Ca2+-ATPase 1	0.0034	0.0351	0.222
Toxoplasma gondii	phosphorylase family protein	0.0076	0.1583	1
Echinococcus multilocularis	calcium transporting ATPase type 2C member	0.0034	0.0351	0.0196
Loa Loa (eye worm)	hypothetical protein	0.0293	0.7802	1
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0076	0.1583	0.1583
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0076	0.1583	0.1583
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0076	0.1583	1
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0076	0.1583	1
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0076	0.1583	1
Mycobacterium ulcerans	purine nucleoside phosphorylase	0.0369	1	1
Toxoplasma gondii	calcium-translocating P-type ATPase, PMCA-type protein	0.0034	0.0351	0.222
Echinococcus granulosus	purine nucleoside phosphorylase	0.0369	1	1
Leishmania major	calcium motive p-type ATPase, putative	0.0027	0.0158	0.1001
Trypanosoma brucei	calcium-translocating P-type ATPase	0.0027	0.0158	0.1001
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0034	0.0351	0.0351
Echinococcus granulosus	sarco:endoplasmic reticulum calcium ATPase	0.0034	0.0351	0.0196
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0076	0.1583	0.1583
Loa Loa (eye worm)	hypothetical protein	0.0061	0.1127	0.1444
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0034	0.0351	0.0351
Echinococcus granulosus	MAP kinase activated protein kinase 2	0.0217	0.5639	0.5569
Echinococcus multilocularis	methylthioadenosine phosphorylase	0.0076	0.1583	0.1448
Loa Loa (eye worm)	uridine phosphorylase	0.0076	0.1583	0.2029
Loa Loa (eye worm)	camk/mapkapk/mapkapk protein kinase	0.0217	0.5639	0.7228
Giardia lamblia	Purine nucleoside phosphorylase lateral transfer candidate	0.0369	1	1
Mycobacterium leprae	probable uridine phosphorylase	0.0076	0.1583	0.0177
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0369	1	1
Onchocerca volvulus	Purine nucleoside phosphorylase homolog	0.0369	1	1
Brugia malayi	map kinase activated protein kinase protein 2	0.0217	0.5639	0.5639
Loa Loa (eye worm)	S-methyl-5'-thioadenosine phosphorylase MTAP	0.0076	0.1583	0.2029
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0201	0.5154	0.5076
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0076	0.1583	0.1583
Echinococcus granulosus	sodium:potassium transporting ATPase subunit	0.0201	0.5154	0.5076
Echinococcus multilocularis	sarco:endoplasmic reticulum calcium ATPase	0.0034	0.0351	0.0196
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.0076	0.1583	1
Toxoplasma gondii	Purine nucleoside phosphorylase	0.0076	0.1583	1
Schistosoma mansoni	ATPase	0.0034	0.0351	0.0196
Treponema pallidum	purine nucleoside phosphorylase (deoD)	0.0076	0.1583	0.5
Plasmodium vivax	purine nucleoside phosphorylase, putative	0.0076	0.1583	1
Schistosoma mansoni	uridine phosphorylase	0.0076	0.1583	0.1448
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0775	0.0994
Echinococcus granulosus	nervana 2	0.0123	0.2931	0.2817
Echinococcus granulosus	plasma membrane calcium transporting ATPase 2	0.0034	0.0351	0.0196
Trypanosoma brucei	calcium motive p-type ATPase, putative	0.0027	0.0158	0.1001
Treponema pallidum	uridine phosphorylase (udp)	0.0076	0.1583	0.5
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.0076	0.1583	1
Trypanosoma brucei	vacuolar-type Ca2+-ATPase 2	0.0034	0.0351	0.222
Schistosoma mansoni	na+/k+ atpase alpha subunit	0.0075	0.1549	0.1412
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0076	0.1583	0.1583
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0076	0.1583	0.1448
Mycobacterium ulcerans	bifunctional Mta/Sah nucleosidase Mtn	0.0076	0.1583	0.1548
Trichomonas vaginalis	conserved hypothetical protein	0.0076	0.1583	0.1583
Onchocerca volvulus		0.0123	0.2931	0.1441
Trichomonas vaginalis	purine nucleoside phosphorylase I, putative	0.0369	1	1
Entamoeba histolytica	hypothetical protein	0.0076	0.1583	1
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0076	0.1583	0.1583
Mycobacterium tuberculosis	Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase	0.0076	0.1583	0.1548
Echinococcus granulosus	methylthioadenosine phosphorylase	0.0076	0.1583	0.1448
Echinococcus multilocularis	nervana 2	0.0123	0.2931	0.2817
Trichomonas vaginalis	conserved hypothetical protein	0.0076	0.1583	0.1583
Schistosoma mansoni	serine/threonine protein kinase	0.0217	0.5639	0.5569
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0201	0.5154	0.5076
Trypanosoma brucei	vacuolar-type Ca2+-ATPase, putative	0.0034	0.0351	0.222
Trypanosoma cruzi	calcium motive p-type ATPase, putative	0.0027	0.0158	0.1001
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0076	0.1583	1
Echinococcus multilocularis	Tetracycline resistance leader peptide, TetL	0.0034	0.0351	0.0196
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0351	0.045
Treponema pallidum	pfs protein (pfs)	0.0076	0.1583	0.5
Echinococcus granulosus	nervana 2	0.0201	0.5154	0.5076
Schistosoma mansoni	purine nucleoside phosphorylase	0.0369	1	1
Trichomonas vaginalis	cation-transporting ATPase, putative	0.0034	0.0351	0.0351
Giardia lamblia	Plasma membrane calcium-transporting ATPase 2	0.0034	0.0351	0.0196
Toxoplasma gondii	sarco/endoplasmic reticulum Ca2+-ATPase	0.0034	0.0351	0.222
Onchocerca volvulus		0.0201	0.5154	0.4132
Trichomonas vaginalis	cation-transporting ATPase, putative	0.0034	0.0351	0.0351
Giardia lamblia	5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase	0.0076	0.1583	0.1448
Loa Loa (eye worm)	Na,K-ATPase alpha subunit	0.0082	0.1741	0.2232
Mycobacterium ulcerans	metal cation-transporting p-type ATPase F, CtpF	0.0034	0.0351	0.0311
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0034	0.0351	0.0351
Trypanosoma brucei	methylthioadenosine phosphorylase, putative	0.0076	0.1583	1
Echinococcus multilocularis	sodium:potassium transporting ATPase subunit	0.0201	0.5154	0.5076
Echinococcus granulosus	purine nucleoside phosphorylase	0.0369	1	1
Leishmania major	calcium-translocating P-type ATPase	0.0034	0.0351	0.222
Trypanosoma brucei	uridine phosphorylase	0.0076	0.1583	1
Leishmania major	methylthioadenosine phosphorylase, putative	0.0076	0.1583	1
Schistosoma mansoni	transmemberane protein	0.0201	0.5154	0.5076
Mycobacterium ulcerans	metal cation transporter p-type ATPase a	0.0082	0.1741	0.1707
Loa Loa (eye worm)	sodium/potassium-transporting ATPase subunit alpha	0.0071	0.1432	0.1835
Toxoplasma gondii	phosphorylase family protein	0.0076	0.1583	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 19 nM	Inhibition of MK2 (unknown origin)	ChEMBL.	18221871
IC50 (binding)	= 19 nM	Inhibition of MK2 (unknown origin)	ChEMBL.	18221871
IC50 (functional)	= 1000 nM	Inhibition of LPS-induced TNFalpha production in human THP1 cells	ChEMBL.	18221871
IC50 (functional)	= 1000 nM	Inhibition of LPS-induced TNFalpha production in human THP1 cells	ChEMBL.	18221871

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	18221871

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: CHEMBL270150

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 519372