TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 426.466 | Formula: C22H26N4O5
H donors: 3 H acceptors: 6 LogP: 1.97 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: OCC(=O)NC[C@@H](COc1c(C)cc(cc1CC)c1noc(n1)c1ccnc(c1)C)O
InChi: 1S/C22H26N4O5/c1-4-15-9-17(21-25-22(31-26-21)16-5-6-23-14(3)8-16)7-13(2)20(15)30-12-18(28)10-24-19(29)11-27/h5-9,18,27-28H,4,10-12H2,1-3H3,(H,24,29)/t18-/m0/s1
InChiKey: MDMFRZHPIBOXRX-SFHVURJKSA-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	sphingosine-1-phosphate receptor 1	Starlite/ChEMBL	References
Homo sapiens	sphingosine-1-phosphate receptor 3	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	nuclear receptor NHR-88	0.0018	0.0097	0.0097
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0018	0.0097	0.0097
Loa Loa (eye worm)	hypothetical protein	0.001	0.001	0.001
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0054	0.0054
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0014	0.0054	0.0054
Brugia malayi	Latrophilin receptor protein 2	0.0014	0.0054	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0097	0.0097
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0018	0.0097	0.0097
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0097	0.0097
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0097	0.0097
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0018	0.0097	0.0097
Schistosoma mansoni	nuclear hormone receptor	0.0018	0.0097	0.0097
Echinococcus multilocularis	carbonic anhydrase II	0.0206	0.2007	0.2007
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0018	0.0097	0.0097
Loa Loa (eye worm)	hypothetical protein	0.0111	0.1047	0.1047
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0018	0.0097	0.0097
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0111	0.1047	0.1047
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0018	0.0097	0.0097
Echinococcus multilocularis	GPCR, family 2	0.0014	0.0054	0.0054
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0014	0.0054	0.0054
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0018	0.0097	0.0097
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0018	0.0097	0.0097
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0991	1	0.5
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0018	0.0097	0.0097
Echinococcus granulosus	geminin	0.0303	0.2995	0.2995
Schistosoma mansoni	carbonic anhydrase-related	0.0111	0.1047	0.1047
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0018	0.0097	0.0097
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0018	0.0097	0.0097
Schistosoma mansoni	RAR-like nuclear receptor	0.0018	0.0097	0.0097
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.001	0.001	0.001
Echinococcus granulosus	carbonic anhydrase	0.0111	0.1047	0.1047
Loa Loa (eye worm)	hypothetical protein	0.0111	0.1047	0.1047
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0206	0.2007	0.2007
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0018	0.0097	0.0097
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0018	0.0097	0.0097
Brugia malayi	ecdysteroid receptor	0.0018	0.0097	0.0097
Brugia malayi	hypothetical protein	0.001	0.001	0.001
Echinococcus granulosus	carbonic anhydrase	0.0111	0.1047	0.1047
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0206	0.2007	0.2007
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0.001	0.001
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0206	0.2007	0.2007
Loa Loa (eye worm)	hypothetical protein	0.001	0.001	0.001
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0018	0.0097	0.0097
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0097	0.0097
Loa Loa (eye worm)	hypothetical protein	0.0159	0.1527	0.1527
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.078	0.7855	1
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.078	0.7855	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.001	0.001
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0018	0.0097	0.0097
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0018	0.0097	0.0097
Schistosoma mansoni	dihydrofolate reductase	0.0991	1	1
Schistosoma mansoni	hypothetical protein	0.0014	0.0054	0.0054
Loa Loa (eye worm)	MH2 domain-containing protein	0.0109	0.1018	0.1018
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0044	0.0359	0.0359
Schistosoma mansoni	carbonic anhydrase-related	0.0111	0.1047	0.1047
Echinococcus multilocularis	geminin	0.0303	0.2995	0.2995
Brugia malayi	Nuclear hormone receptor-like 1	0.0018	0.0097	0.0097
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0018	0.0097	0.0097
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0044	0.0359	0.0359
Loa Loa (eye worm)	hypothetical protein	0.001	0.001	0.001
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0018	0.0097	0.0636
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0018	0.0097	0.0097
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0991	1	0.5
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0018	0.0097	0.0097
Schistosoma mansoni	hypothetical protein	0.0111	0.1047	0.1047
Schistosoma mansoni	hypothetical protein	0.0303	0.2995	0.2995
Loa Loa (eye worm)	dihydrofolate reductase	0.0991	1	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0018	0.0097	0.0097
Loa Loa (eye worm)	hypothetical protein	0.0111	0.1047	0.1047
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.078	0.7855	1
Schistosoma mansoni	carbonic anhydrase-related	0.0111	0.1047	0.1047
Loa Loa (eye worm)	hypothetical protein	0.001	0.001	0.001
Brugia malayi	nuclear hormone receptor	0.0018	0.0097	0.0097
Onchocerca volvulus	Bile acid receptor homolog	0.0018	0.0097	0.0636
Brugia malayi	latrophilin 2 splice variant baaae	0.003	0.0218	0.0218
Schistosoma mansoni	coup transcription factor	0.0018	0.0097	0.0097
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0018	0.0097	0.0097
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0097	0.0097
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0018	0.0097	0.0097
Brugia malayi	N-terminal motif family protein	0.0159	0.1527	0.1527
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0018	0.0097	0.0097
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0014	0.0054	0.0054
Echinococcus granulosus	FTZ F1 alpha	0.0018	0.0097	0.0097
Echinococcus granulosus	ecdysone induced protein 78C	0.0018	0.0097	0.0097
Brugia malayi	steroid hormone receptor	0.0018	0.0097	0.0097
Echinococcus multilocularis	dihydrofolate reductase	0.0991	1	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0018	0.0097	0.0097
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0.001	0.001
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.001	0.001
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0159	0.1527	1
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0111	0.1047	0.1047
Schistosoma mansoni	hypothetical protein	0.0014	0.0054	0.0054
Brugia malayi	Steroid receptor seven-up type 2	0.0018	0.0097	0.0097
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0097	0.0097
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0018	0.0097	0.0097
Echinococcus multilocularis	carbonic anhydrase	0.0111	0.1047	0.1047
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0018	0.0097	0.0097
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0018	0.0097	0.0097
Echinococcus multilocularis	carbonic anhydrase	0.0111	0.1047	0.1047
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0018	0.0097	0.0097
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.078	0.7855	0.5
Brugia malayi	Dihydrofolate reductase	0.0991	1	1
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0111	0.1047	0.1047
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0018	0.0097	0.0097
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0111	0.1047	0.1047
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0018	0.0097	0.0097
Schistosoma mansoni	hypothetical protein	0.0014	0.0054	0.0054
Echinococcus multilocularis	ecdysone induced protein 78C	0.0018	0.0097	0.0097
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0018	0.0097	0.0097
Schistosoma mansoni	carbonic anhydrase	0.0111	0.1047	0.1047
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.001	0.001	0.001
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0018	0.0097	0.0097
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0018	0.0097	0.0097
Brugia malayi	MH2 domain containing protein	0.0109	0.1018	0.1018
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0044	0.0359	0.0359
Schistosoma mansoni	thyroid hormone receptor	0.0018	0.0097	0.0097
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0018	0.0097	0.0097
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0014	0.0054	0.0054
Schistosoma mansoni	hypothetical protein	0.0014	0.0054	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0097	0.0097
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0018	0.0097	0.0097
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0018	0.0097	0.0097
Echinococcus multilocularis	FTZ F1 alpha	0.0018	0.0097	0.0097
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0018	0.0097	0.0097
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0111	0.1047	0.1047
Onchocerca volvulus		0.0018	0.0097	0.0636
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.001	0.001	0.001
Echinococcus granulosus	GPCR family 2	0.0014	0.0054	0.0054
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.078	0.7855	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0018	0.0097	0.0097
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0014	0.0054	0.0054
Schistosoma mansoni	hypothetical protein	0.0303	0.2995	0.2995
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0018	0.0097	0.0097
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0018	0.0097	0.0097
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0359	0.0359
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0206	0.2007	0.2007
Echinococcus granulosus	dihydrofolate reductase	0.0991	1	1
Schistosoma mansoni	hypothetical protein	0.003	0.0218	0.0218
Chlamydia trachomatis	dihydrofolate reductase	0.0991	1	0.5
Loa Loa (eye worm)	steroid hormone receptor	0.0018	0.0097	0.0097
Echinococcus multilocularis	carbonic anhydrase	0.0111	0.1047	0.1047
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.001	0.001	0.001
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0206	0.2007	0.2007
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0018	0.0097	0.0097
Schistosoma mansoni	thyroid hormone receptor	0.0018	0.0097	0.0097
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0018	0.0097	0.0097
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.078	0.7855	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0014	0.0054	0.0054
Brugia malayi	hypothetical protein	0.001	0.001	0.001
Echinococcus granulosus	carbonic anhydrase	0.0111	0.1047	0.1047
Loa Loa (eye worm)	hypothetical protein	0.003	0.0218	0.0218
Onchocerca volvulus	Protein ultraspiracle homolog	0.0018	0.0097	0.0636
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0097	0.0097
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0991	1	0.5
Echinococcus granulosus	carbonic anhydrase II	0.0206	0.2007	0.2007
Loa Loa (eye worm)	carbonic anhydrase 3	0.0206	0.2007	0.2007
Brugia malayi	nuclear receptor RXR	0.001	0.001	0.001
Loa Loa (eye worm)	transcription factor SMAD2	0.0109	0.1018	0.1018
Schistosoma mansoni	retinoic acid receptor RXR	0.0018	0.0097	0.0097
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0111	0.1047	0.1047

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 86 nM	Agonist activity at human recombinant S1P1 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis	ChEMBL.	24367923
EC50 (functional)	> 10000 nM	Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis	ChEMBL.	24367923

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: CHEMBL3126600

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 1824908