TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 450.397 | Formula: C21H24FN2O6P
H donors: 4 H acceptors: 5 LogP: -1.13 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: OCC(COP(=O)(O)O)(CCc1ccc(cc1)c1coc(n1)Cc1ccc(cc1)F)N
InChi: 1S/C21H24FN2O6P/c22-18-7-3-16(4-8-18)11-20-24-19(12-29-20)17-5-1-15(2-6-17)9-10-21(23,13-25)14-30-31(26,27)28/h1-8,12,25H,9-11,13-14,23H2,(H2,26,27,28)
InChiKey: ROWLEXIRBHVEMB-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	sphingosine-1-phosphate receptor 3	Starlite/ChEMBL	References
Homo sapiens	sphingosine-1-phosphate receptor 1	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
Loa Loa (eye worm)	hypothetical protein	0.0138	0.0522	0.0522
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0191	0.1094	0.3201
Plasmodium vivax	vivapain-2	0.0191	0.1094	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0191	0.1094	0.3201
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0191	0.1094	0.3201
Trypanosoma cruzi	cysteine peptidase, putative	0.0191	0.1094	0.086
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0191	0.1094	0.1094
Loa Loa (eye worm)	hypothetical protein	0.0138	0.0522	0.0522
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0357	0.2874	1
Echinococcus multilocularis	cysteine protease	0.0191	0.1094	0.086
Onchocerca volvulus		0.0191	0.1094	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0138	0.0522	0.0274
Trypanosoma cruzi	cysteine peptidase, putative	0.0191	0.1094	0.086
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0191	0.1094	0.086
Echinococcus granulosus	cathepsin l1	0.0138	0.0522	0.0274
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.102	1	1
Entamoeba histolytica	cysteine protease, putative	0.0191	0.1094	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0191	0.1094	0.086
Loa Loa (eye worm)	fibroinase	0.0191	0.1094	0.1094
Schistosoma mansoni	cathepsin F (C01 family)	0.0138	0.0522	0.0522
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0357	0.2874	0.2688
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0138	0.0522	0.1018
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0357	0.2874	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0191	0.1094	0.3201
Schistosoma mansoni	cathepsin F (C01 family)	0.0191	0.1094	0.1094
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0191	0.1094	0.086
Loa Loa (eye worm)	hypothetical protein	0.0191	0.1094	0.1094
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0191	0.1094	0.3201
Brugia malayi	Cathepsin L-like precursor	0.0191	0.1094	0.1094
Onchocerca volvulus		0.0191	0.1094	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0113	0.0255	0.0255
Brugia malayi	Cathepsin L-like precursor	0.0138	0.0522	0.0522
Echinococcus multilocularis	cathepsin b	0.102	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0191	0.1094	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0191	0.1094	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0191	0.1094	0.3201
Plasmodium vivax	vivapain-2	0.0191	0.1094	1
Loa Loa (eye worm)	hypothetical protein	0.102	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0113	0.0255	0.0255
Loa Loa (eye worm)	ctsf protein	0.0191	0.1094	0.1094
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0191	0.1094	0.3201
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.102	1	1
Loa Loa (eye worm)	hypothetical protein	0.0138	0.0522	0.0522
Entamoeba histolytica	cysteine proteinase, putative	0.0191	0.1094	1
Onchocerca volvulus	Cathepsin F homolog	0.0191	0.1094	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0191	0.1094	0.3201
Echinococcus multilocularis	cysteine protease	0.0191	0.1094	0.086
Brugia malayi	cathepsin L-like precursor	0.0138	0.0522	0.0522
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0191	0.1094	0.086
Brugia malayi	Cathepsin L-like precursor	0.0191	0.1094	0.1094
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0191	0.1094	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0191	0.1094	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0191	0.1094	0.3201
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0191	0.1094	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0191	0.1094	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0191	0.1094	0.3201
Toxoplasma gondii	cathepsin B	0.0357	0.2874	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0191	0.1094	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0191	0.1094	0.3201
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0191	0.1094	1
Entamoeba histolytica	cysteine proteinase, putative	0.0191	0.1094	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0191	0.1094	0.3201
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0138	0.0522	0.0522
Loa Loa (eye worm)	cysteine protease	0.0191	0.1094	0.1094
Onchocerca volvulus		0.0191	0.1094	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0191	0.1094	0.3201
Schistosoma mansoni	cathepsin F (C01 family)	0.0191	0.1094	0.1094
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0357	0.2874	1
Echinococcus multilocularis	cathepsin b	0.102	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0191	0.1094	0.3201
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0191	0.1094	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.102	1	1
Brugia malayi	Cathepsin L-like precursor	0.0191	0.1094	0.1094
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0191	0.1094	0.3201
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0113	0.0255	0.0255
Echinococcus granulosus	cathepsin l1	0.0191	0.1094	0.086
Onchocerca volvulus		0.0138	0.0522	0.4774
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0191	0.1094	0.3201
Brugia malayi	Papain family cysteine protease containing protein	0.0113	0.0255	0.0255
Trypanosoma cruzi	cysteine peptidase, putative	0.0191	0.1094	0.086
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0191	0.1094	0.3201
Onchocerca volvulus	Cathepsin L homolog	0.0191	0.1094	1
Giardia lamblia	Cathepsin B precursor	0.0357	0.2874	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0191	0.1094	0.3201
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.102	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0191	0.1094	0.3201
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0191	0.1094	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0191	0.1094	0.3201
Brugia malayi	Cathepsin L-like precursor	0.0138	0.0522	0.0522
Trypanosoma cruzi	cruzipain precursor, putative	0.0191	0.1094	0.086
Onchocerca volvulus		0.0191	0.1094	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.102	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0191	0.1094	0.1094
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0191	0.1094	0.3201
Brugia malayi	Cathepsin L-like precursor	0.0191	0.1094	0.1094
Entamoeba histolytica	cysteine proteinase, putative	0.0138	0.0522	0.3182
Onchocerca volvulus		0.0191	0.1094	1
Onchocerca volvulus		0.0191	0.1094	1
Giardia lamblia	Cathepsin B precursor	0.0357	0.2874	0.5
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0357	0.2874	0.2874
Echinococcus granulosus	cathepsin b	0.102	1	1
Echinococcus granulosus	cathepsin b	0.102	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0191	0.1094	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0191	0.1094	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0191	0.1094	0.3201
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0191	0.1094	0.1094
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0191	0.1094	0.3201
Brugia malayi	Cathepsin L-like precursor	0.0191	0.1094	0.1094
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0138	0.0522	0.1018
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0191	0.1094	0.3201
Echinococcus multilocularis	cathepsin L cysteine protease	0.0191	0.1094	0.086
Echinococcus multilocularis	cathepsin L cysteine protease	0.0191	0.1094	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0191	0.1094	0.3201
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0191	0.1094	0.3201
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0113	0.0255	0.0255
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0191	0.1094	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0191	0.1094	0.3201
Giardia lamblia	Cathepsin B precursor	0.0357	0.2874	0.5
Brugia malayi	Cathepsin L-like precursor	0.0191	0.1094	0.1094
Onchocerca volvulus		0.0191	0.1094	1
Loa Loa (eye worm)	cathepsin B	0.0357	0.2874	0.2874
Onchocerca volvulus	Cathepsin L homolog	0.0191	0.1094	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 54.5 nM	Agonist activity at human S1P1 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay	ChEMBL.	25072873
EC50 (binding)	= 828 nM	Agonist activity at human S1P3 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay	ChEMBL.	25072873

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: CHEMBL3341931

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 934808