TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 470.606 | Formula: C29H34N4O2
H donors: 1 H acceptors: 2 LogP: 6.22 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N1CCC[C@H]1C(=N)N)c1ccc(cc1)c1occ(n1)c1cccc(c1)CCC1CCCCC1
InChi: 1S/C29H34N4O2/c30-27(31)26-10-5-17-33(26)29(34)23-15-13-22(14-16-23)28-32-25(19-35-28)24-9-4-8-21(18-24)12-11-20-6-2-1-3-7-20/h4,8-9,13-16,18-20,26H,1-3,5-7,10-12,17H2,(H3,30,31)/t26-/m0/s1
InChiKey: NVUDSIMEAKSLGA-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 kinase 2	Starlite/ChEMBL	References
Homo sapiens	sphingosine kinase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	similar to S. cerevisiae LCB4 (YOR171C) sphingoid long chain base (LCB) kinase	Get druggable targets OG5_128162	All targets in OG5_128162
Entamoeba histolytica	hypothetical protein, conserved	Get druggable targets OG5_128162	All targets in OG5_128162
Mycobacterium tuberculosis	Conserved protein	Get druggable targets OG5_128162	All targets in OG5_128162
Schistosoma japonicum	ko:K00901 diacylglycerol kinase [EC2.7.1.107], putative	Get druggable targets OG5_128162	All targets in OG5_128162
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128162	All targets in OG5_128162
Echinococcus multilocularis	sphingosine kinase 1	Get druggable targets OG5_128162	All targets in OG5_128162
Candida albicans	similar to S. cerevisiae LCB4 (YOR171C) sphingoid long chain base (LCB) kinase	Get druggable targets OG5_128162	All targets in OG5_128162
Schistosoma mansoni	sphingoid long chain base kinase	Get druggable targets OG5_128162	All targets in OG5_128162
Schistosoma mansoni	sphingosine kinase A B	Get druggable targets OG5_128162	All targets in OG5_128162
Echinococcus granulosus	sphingosine kinase 1	Get druggable targets OG5_128162	All targets in OG5_128162
Mycobacterium ulcerans	hypothetical protein	Get druggable targets OG5_128162	All targets in OG5_128162

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
Echinococcus granulosus	sphingosine kinase 1	0.0369	0.4425	0.7866
Trichomonas vaginalis	bmru protein, putative	0.0014	0	0.5
Toxoplasma gondii	diacylglycerol kinase accessory domain (presumed) domain-containing protein	0.0014	0	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0014	0	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0014	0	0.5
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0049	0.0426	0.1528
Schistosoma mansoni	sphingoid long chain base kinase	0.0369	0.4425	1
Trypanosoma brucei	diacylglycerol kinase, putative	0.0014	0	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0395	0.0702
Onchocerca volvulus		0.0049	0.0426	1
Plasmodium falciparum	diacylglycerol kinase, putative	0.0014	0	0.5
Trypanosoma cruzi	Diacylglycerol kinase catalytic domain containing protein, putative	0.0014	0	0.5
Mycobacterium ulcerans	hypothetical protein	0.0369	0.4425	1
Echinococcus granulosus	neuropeptide receptor A26	0.0465	0.5626	1
Trichomonas vaginalis	diacylglycerol kinase, epsilon, putative	0.0014	0	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0395	0.0395
Trichomonas vaginalis	sphingosine kinase, putative	0.0014	0	0.5
Trichomonas vaginalis	diacylglycerol kinase, putative	0.0014	0	0.5
Trypanosoma brucei	Diacylglycerol kinase catalytic domain containing protein, putative	0.0014	0	0.5
Toxoplasma gondii	diacylglycerol kinase, putative	0.0014	0	0.5
Leishmania major	hypothetical protein, conserved	0.0014	0	0.5
Echinococcus granulosus	survival motor neuron protein 1	0.0238	0.2789	0.4958
Loa Loa (eye worm)	hypothetical protein	0.0238	0.2789	0.6303
Plasmodium vivax	diacylglycerol kinase, putative	0.0014	0	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0395	0.1416
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0395	0.0702
Trichomonas vaginalis	sphingosine kinase, putative	0.0014	0	0.5
Trichomonas vaginalis	diacylglycerol kinase, putative	0.0014	0	0.5
Leishmania major	hypothetical protein, conserved	0.0014	0	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0395	0.0892
Schistosoma mansoni	sphingosine kinase A B	0.0369	0.4425	1
Trypanosoma cruzi	diacylglycerol kinase, putative	0.0014	0	0.5
Trypanosoma brucei	Sphingosine kinase	0.0014	0	0.5
Trypanosoma cruzi	diacylglycerol kinase-like protein, putative	0.0014	0	0.5
Echinococcus multilocularis	sphingosine kinase 1	0.0369	0.4425	0.4425
Echinococcus multilocularis	neuropeptide s receptor	0.0465	0.5626	0.5626
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0395	0.0395
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0395	0.0892
Trichomonas vaginalis	diacylglycerol kinase, zeta, iota, putative	0.0014	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0	0.5
Trypanosoma cruzi	Sphingosine kinase	0.0014	0	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0395	0.0892
Trichomonas vaginalis	bmru protein, putative	0.0014	0	0.5
Schistosoma mansoni	hypothetical protein	0.0049	0.0426	0.0963
Leishmania major	sphingosine kinase A, B, putative	0.0014	0	0.5
Trypanosoma cruzi	diacylglycerol kinase, putative	0.0014	0	0.5
Schistosoma mansoni	survival motor neuron protein	0.0049	0.0426	0.0963
Trichomonas vaginalis	diacylglycerol kinase, zeta, iota, putative	0.0014	0	0.5
Echinococcus multilocularis	neuropeptide receptor A26	0.0465	0.5626	0.5626
Entamoeba histolytica	hypothetical protein, conserved	0.0369	0.4425	1
Loa Loa (eye worm)	hypothetical protein	0.0369	0.4425	1
Toxoplasma gondii	diacylglycerol kinase catalytic domain-containing protein	0.0014	0	0.5
Leishmania major	diacylglycerol kinase, putative	0.0014	0	0.5
Mycobacterium tuberculosis	Conserved protein	0.0369	0.4425	1
Echinococcus granulosus	neuropeptide s receptor	0.0465	0.5626	1
Echinococcus multilocularis	survival motor neuron protein 1	0.0238	0.2789	0.2789
Brugia malayi	hypothetical protein	0.0238	0.2789	1
Plasmodium vivax	diacylglycerol kinase, putative	0.0014	0	0.5
Trypanosoma cruzi	diacylglycerol kinase-like protein, putative	0.0014	0	0.5
Trypanosoma cruzi	Sphingosine kinase	0.0014	0	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0395	0.0892
Leishmania major	diacylglycerol kinase-like protein	0.0014	0	0.5
Plasmodium falciparum	diacylglycerol kinase, putative	0.0014	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 47 nM	Inhibition of SK1 (unknown origin)	ChEMBL.	26780304
Ki (binding)	= 4.2 uM	Inhibition of SK2 (unknown origin)	ChEMBL.	26780304

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: CHEMBL1789784

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 1585885