TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 448.562 | Formula: C28H28N6
H donors: 0 H acceptors: 4 LogP: 5.48 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1ccc(nc1)N1CCN(C[C@H]1C(C)C)c1nnc(c2c1cccc2)Cc1ccccc1
InChi: 1S/C28H28N6/c1-20(2)26-19-33(14-15-34(26)27-13-12-22(17-29)18-30-27)28-24-11-7-6-10-23(24)25(31-32-28)16-21-8-4-3-5-9-21/h3-13,18,20,26H,14-16,19H2,1-2H3/t26-/m0/s1
InChiKey: MFASMRAAELJWJK-SANMLTNESA-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 lyase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Leishmania infantum	sphingosine 1-phosphate lyase, putative;with=GeneDB:LmjF30.2350	Get druggable targets OG5_128248	All targets in OG5_128248
Echinococcus multilocularis	sphingosine 1 phosphate lyase 1	Get druggable targets OG5_128248	All targets in OG5_128248
Echinococcus granulosus	sphingosine 1 phosphate lyase 1	Get druggable targets OG5_128248	All targets in OG5_128248
Leishmania donovani	sphingosine phosphate lyase-like protein, putative	Get druggable targets OG5_128248	All targets in OG5_128248
Schistosoma japonicum	expressed protein	Get druggable targets OG5_128248	All targets in OG5_128248
Candida albicans	similar to dihydrosphingosine phosphate lyase	Get druggable targets OG5_128248	All targets in OG5_128248
Leishmania major	sphingosine 1-phosphate lyase	Get druggable targets OG5_128248	All targets in OG5_128248
Entamoeba histolytica	s phingosine-1-phosphate lyase 1, putative	Get druggable targets OG5_128248	All targets in OG5_128248
Trypanosoma congolense	sphingosine phosphate lyase-like protein, putative	Get druggable targets OG5_128248	All targets in OG5_128248
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_128248	All targets in OG5_128248
Schistosoma mansoni	sphingosine phosphate lyase	Get druggable targets OG5_128248	All targets in OG5_128248
Trypanosoma brucei	sphingosine 1-phosphate lyase, putative	Get druggable targets OG5_128248	All targets in OG5_128248
Trypanosoma cruzi	sphingosine 1-phosphate lyase, putative	Get druggable targets OG5_128248	All targets in OG5_128248
Leishmania mexicana	sphingosine phosphate lyase-like protein, putative	Get druggable targets OG5_128248	All targets in OG5_128248
Schistosoma japonicum	expressed protein	Get druggable targets OG5_128248	All targets in OG5_128248
Trypanosoma brucei gambiense	sphingosine phosphate lyase-like protein, putative	Get druggable targets OG5_128248	All targets in OG5_128248
Trypanosoma cruzi	sphingosine 1-phosphate lyase, putative	Get druggable targets OG5_128248	All targets in OG5_128248
Leishmania braziliensis	sphingosine phosphate lyase-like protein, putative	Get druggable targets OG5_128248	All targets in OG5_128248
Candida albicans	Dihydrosphingosine-1-phosphate lyase	Get druggable targets OG5_128248	All targets in OG5_128248
Schistosoma japonicum	ko:K01634 sphinganine-1-phosphate aldolase [EC4.1.2.27], putative	Get druggable targets OG5_128248	All targets in OG5_128248
Brugia malayi	Pyridoxal-dependent decarboxylase conserved domain containing protein	Get druggable targets OG5_128248	All targets in OG5_128248
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128248	All targets in OG5_128248

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Pyridoxal-dependent decarboxylase conserved domain containing protein	sphingosine-1-phosphate lyase 1	568 aa	524 aa	39.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0166	0.0108	0.0108
Echinococcus multilocularis	cathepsin b	0.1313	0.2975	1
Brugia malayi	Pepsin A precursor	0.0166	0.0108	0.0364
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0433	0.0777	1
Plasmodium falciparum	plasmepsin VII	0.0166	0.0108	0.5
Brugia malayi	aspartic protease BmAsp-1, identical	0.0166	0.0108	0.0364
Plasmodium vivax	plasmepsin IV, putative	0.0166	0.0108	0.5
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0166	0.0108	0.0108
Loa Loa (eye worm)	cathepsin B	0.0433	0.0777	0.2612
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0166	0.0108	0.0364
Plasmodium falciparum	plasmepsin VIII, putative	0.0166	0.0108	0.5
Toxoplasma gondii	cathepsin B	0.0433	0.0777	1
Schistosoma mansoni	cathepsin D (A01 family)	0.0166	0.0108	0.0108
Loa Loa (eye worm)	hypothetical protein	0.0166	0.0108	0.0364
Loa Loa (eye worm)	hypothetical protein	0.0166	0.0108	0.0364
Echinococcus multilocularis	cathepsin b	0.1313	0.2975	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0166	0.0108	0.0108
Plasmodium falciparum	plasmepsin I	0.0166	0.0108	0.5
Plasmodium vivax	plasmepsin V, putative	0.0166	0.0108	0.5
Brugia malayi	hypothetical protein	0.0166	0.0108	0.0364
Entamoeba histolytica	s phingosine-1-phosphate lyase 1, putative	0.0122	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0166	0.0108	0.0364
Plasmodium falciparum	plasmepsin IV	0.0166	0.0108	0.5
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0166	0.0108	0.0364
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0433	0.0777	0.2612
Loa Loa (eye worm)	aspartyl protease 6	0.0166	0.0108	0.0364
Giardia lamblia	Cathepsin B precursor	0.0433	0.0777	0.5
Plasmodium vivax	aspartyl proteinase, putative	0.0166	0.0108	0.5
Plasmodium falciparum	plasmepsin VI	0.0166	0.0108	0.5
Brugia malayi	Eukaryotic aspartyl protease family protein	0.0166	0.0108	0.0364
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0166	0.0108	0.0108
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0433	0.0777	1
Brugia malayi	hypothetical protein	0.0166	0.0108	0.0364
Plasmodium falciparum	plasmepsin III	0.0166	0.0108	0.5
Plasmodium falciparum	plasmepsin X	0.0166	0.0108	0.5
Brugia malayi	aspartic protease BmAsp-2, identical	0.0166	0.0108	0.0364
Plasmodium vivax	aspartyl protease, putative	0.0166	0.0108	0.5
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0433	0.0777	0.0777
Plasmodium falciparum	plasmepsin II	0.0166	0.0108	0.5
Plasmodium falciparum	plasmepsin V	0.0166	0.0108	0.5
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0433	0.0777	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0166	0.0108	0.0108
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0166	0.0108	0.0364
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0166	0.0108	0.0108
Onchocerca volvulus		0.0166	0.0108	0.5
Onchocerca volvulus		0.0166	0.0108	0.5
Echinococcus granulosus	cathepsin b	0.1313	0.2975	1
Giardia lamblia	Cathepsin B precursor	0.0433	0.0777	0.5
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0166	0.0108	0.0108
Loa Loa (eye worm)	aspartic protease BmAsp-1	0.0166	0.0108	0.0364
Plasmodium vivax	aspartyl proteinase, putative	0.0166	0.0108	0.5
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1313	0.2975	0.2975
Plasmodium vivax	aspartyl protease, putative	0.0166	0.0108	0.5
Echinococcus granulosus	cathepsin b	0.1313	0.2975	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1313	0.2975	1
Schistosoma mansoni	cathepsin D (A01 family)	0.0166	0.0108	0.0108
Loa Loa (eye worm)	hypothetical protein	0.1313	0.2975	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1313	0.2975	0.2975
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1313	0.2975	0.2975
Brugia malayi	cathepsin B-like cysteine proteinase	0.1313	0.2975	1
Plasmodium vivax	aspartyl protease, putative	0.0166	0.0108	0.5
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0166	0.0108	0.0108
Plasmodium falciparum	plasmepsin IX	0.0166	0.0108	0.5
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0166	0.0108	0.0108
Giardia lamblia	Cathepsin B precursor	0.0433	0.0777	0.5
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.1313	0.2975	0.2975

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.5 uM	Inhibition of human recombinant S1PL (62 to 568) expressed in Sf9 insect cells using S1P as substrate after 1 hr	ChEMBL.	24809814

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: CHEMBL3290325

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 1921681