TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 436.03 | Formula: C24H38ClN3O2
H donors: 2 H acceptors: 1 LogP: 5.66 Rotable bonds: 13
Rule of 5 violations (Lipinski): 1
SMILES: NC(=N)C1(CC1)C(=O)Nc1ccc(cc1)CCCCCCOCC1CCCCC1.Cl
InChi: 1S/C24H37N3O2.ClH/c25-22(26)24(15-16-24)23(28)27-21-13-11-19(12-14-21)8-4-1-2-7-17-29-18-20-9-5-3-6-10-20;/h11-14,20H,1-10,15-18H2,(H3,25,26)(H,27,28);1H
InChiKey: JWCIGLRNJJXBOA-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	sphingosine kinase 1	Starlite/ChEMBL	References
Mus musculus	sphingosine kinase 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Entamoeba histolytica	hypothetical protein, conserved	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
Mycobacterium tuberculosis	Conserved 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
Loa Loa (eye worm)	hypothetical 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
Schistosoma mansoni	sphingosine kinase A B	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
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
Trypanosoma cruzi	hypothetical protein, conserved	0.003	0.013	1
Schistosoma mansoni	lamin	0.003	0.0129	0.0026
Trypanosoma cruzi	hypothetical protein, conserved	0.003	0.013	1
Mycobacterium tuberculosis	Probable haloalkane dehalogenase	0.003	0.013	0.0016
Loa Loa (eye worm)	hypothetical protein	0.003	0.0129	0.0391
Trypanosoma cruzi	hypothetical protein, conserved	0.003	0.013	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.003	0.013	0.0016
Trichomonas vaginalis	valacyclovir hydrolase, putative	0.003	0.013	0.0105
Schistosoma mansoni	intermediate filament proteins	0.003	0.0129	0.0026
Leishmania major	hydrolase, alpha/beta fold family, putative	0.003	0.013	0.5
Loa Loa (eye worm)	hydrolase	0.003	0.013	0.0393
Brugia malayi	glutaminase DH11.1	0.0191	0.1639	1
Mycobacterium leprae	Probable exported protease	0.003	0.013	1
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.003	0.013	0.0105
Mycobacterium ulcerans	short chain dehydrogenase	0.003	0.013	0.0016
Mycobacterium tuberculosis	Possible epoxide hydrolase EphE (epoxide hydratase) (arene-oxide hydratase)	0.003	0.013	0.0016
Brugia malayi	Intermediate filament tail domain containing protein	0.003	0.0129	0.0788
Chlamydia trachomatis	phosphoglycolate phosphatase	0.0028	0.0114	0.5
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.003	0.013	0.0105
Trypanosoma cruzi	hydrolase-like protein, putative	0.003	0.013	1
Loa Loa (eye worm)	haloacid dehalogenase-like hydrolase	0.0028	0.0114	0.0345
Leishmania major	hydrolase-like protein	0.003	0.013	0.5
Trypanosoma brucei	hydrolase, alpha/beta fold family, putative	0.003	0.013	1
Mycobacterium ulcerans	hypothetical protein	0.003	0.013	0.0016
Mycobacterium leprae	Probable exported protease	0.003	0.013	1
Schistosoma mansoni	hydrolase	0.003	0.013	0.0027
Mycobacterium ulcerans	acyl-CoA synthetase	0.003	0.013	0.0016
Echinococcus multilocularis	microtubule associated protein 2	0.0653	0.5954	1
Echinococcus multilocularis	lamin dm0	0.003	0.0129	0.0026
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.003	0.013	0.0105
Mycobacterium ulcerans	hypothetical protein	0.003	0.013	0.0016
Echinococcus multilocularis	abhydrolase domain containing protein 11	0.003	0.013	0.0027
Plasmodium vivax	hypothetical protein, conserved	0.003	0.013	1
Plasmodium falciparum	acid cluster protein 33 homologue, putative	0.003	0.013	1
Echinococcus granulosus	abhydrolase domain containing protein 11	0.003	0.013	0.0027
Loa Loa (eye worm)	glutaminase 2	0.0191	0.1639	0.4968
Schistosoma mansoni	sphingosine kinase A B	0.0369	0.3299	0.5453
Mycobacterium ulcerans	exported protease	0.003	0.013	0.0016
Treponema pallidum	phosphoglycolate phosphatase	0.0028	0.0114	0.5
Mycobacterium ulcerans	epoxide hydrolase EphE	0.003	0.013	0.0016
Loa Loa (eye worm)	abhydrolase domain-containing protein 2	0.003	0.013	0.0393
Echinococcus multilocularis	musashi	0.003	0.0129	0.0026
Leishmania major	hydrolase, alpha/beta fold family-like protein	0.003	0.013	0.5
Brugia malayi	haloacid dehalogenase-like hydrolase family protein	0.0028	0.0114	0.0694
Echinococcus multilocularis	lamin	0.003	0.0129	0.0026
Mycobacterium tuberculosis	Possible haloalkane dehalogenase	0.003	0.013	0.0016
Brugia malayi	hydrolase, alpha/beta fold family protein	0.003	0.013	0.0791
Echinococcus multilocularis	lysosomal acid lipase:cholesteryl ester	0.003	0.013	0.0027
Mycobacterium ulcerans	2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD	0.003	0.013	0.0016
Brugia malayi	haloacid dehalogenase-like hydrolase family protein	0.0028	0.0114	0.0694
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.003	0.013	0.0105
Loa Loa (eye worm)	HAD-superfamily hydrolase	0.0028	0.0114	0.0345
Mycobacterium tuberculosis	Possible epoxide hydrolase EphF (epoxide hydratase) (arene-oxide hydratase)	0.003	0.013	0.0016
Mycobacterium ulcerans	haloalkane dehalogenase	0.003	0.013	0.0016
Echinococcus multilocularis	lysosomal acid lipase:cholesteryl ester	0.003	0.013	0.0027
Leishmania major	hydrolase-like protein,esterase-like protein	0.003	0.013	0.5
Mycobacterium ulcerans	peroxidase BpoB	0.003	0.013	0.0016
Brugia malayi	hydrolase, alpha/beta fold family protein	0.003	0.013	0.0791
Plasmodium vivax	hypothetical protein, conserved	0.003	0.013	1
Mycobacterium tuberculosis	Probable carboxylesterase CaeA	0.003	0.013	0.0016
Echinococcus granulosus	sphingosine kinase 1	0.0369	0.3299	0.5453
Mycobacterium ulcerans	oxidoreductase	0.003	0.013	0.0016
Schistosoma mansoni	microtubule-associated protein tau	0.0653	0.5954	1
Echinococcus granulosus	lysosomal acid lipase:cholesteryl ester	0.003	0.013	0.0027
Echinococcus granulosus	intermediate filament protein	0.003	0.0129	0.0026
Schistosoma mansoni	sphingoid long chain base kinase	0.0369	0.3299	0.5453
Onchocerca volvulus	Epoxide hydrolase 1 homolog	0.003	0.013	1
Mycobacterium leprae	Possible short-chain dehydrogenase EphD	0.003	0.013	1
Trichomonas vaginalis	glutaminase, putative	0.0191	0.1639	1
Loa Loa (eye worm)	HAD-superfamily hydrolase	0.0028	0.0114	0.0345
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0114	0.0345
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0124	0.0376
Echinococcus multilocularis	abhydrolase domain containing protein 16A	0.003	0.013	0.0027
Loa Loa (eye worm)	haloacid dehalogenase-like hydrolase	0.0028	0.0114	0.0345
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.003	0.0129	0.0391
Leishmania major	serine peptidase, putative,serine peptidase, Clan SC, Family S9D	0.003	0.013	0.5
Toxoplasma gondii	homoserine O-acetyltransferase, putative	0.003	0.013	0.5
Mycobacterium ulcerans	lignin peroxidase LipJ	0.003	0.013	0.0016
Brugia malayi	haloacid dehalogenase-like hydrolase family protein	0.0028	0.0114	0.0694
Mycobacterium ulcerans	hydrolase	0.003	0.013	0.0016
Loa Loa (eye worm)	intermediate filament protein	0.003	0.0129	0.0391
Trichomonas vaginalis	hydrolase, putative	0.003	0.013	0.0105
Mycobacterium tuberculosis	Possible short-chain dehydrogenase EphD	0.003	0.013	0.0016
Echinococcus granulosus	abhydrolase domain containing protein	0.003	0.013	0.0027
Plasmodium vivax	hypothetical protein, conserved	0.003	0.013	1
Loa Loa (eye worm)	hypothetical protein	0.0369	0.3299	1
Onchocerca volvulus	Lipase homolog	0.003	0.013	1
Leishmania major	hypothetical protein, conserved	0.003	0.013	0.5
Brugia malayi	Alpha/beta hydrolase	0.003	0.013	0.0791
Echinococcus granulosus	lamin	0.003	0.0129	0.0026
Brugia malayi	HAD-superfamily hydrolase, subfamily IA, variant 1 containing protein	0.0028	0.0114	0.0694
Mycobacterium ulcerans	haloalkane dehalogenase	0.003	0.013	0.0016
Mycobacterium ulcerans	epoxide hydrolase EphB	0.003	0.013	0.0016
Onchocerca volvulus		0.003	0.0129	0.9663
Schistosoma mansoni	family S33 non-peptidase homologue (S33 family)	0.003	0.013	0.0027
Plasmodium vivax	alpha/beta hydrolase, putative	0.003	0.013	1
Mycobacterium tuberculosis	Conserved protein	0.003	0.013	0.0016
Loa Loa (eye worm)	HAD-superfamily hydrolase	0.0028	0.0114	0.0345
Trypanosoma cruzi	hydrolase-like protein, putative	0.003	0.013	1
Entamoeba histolytica	hypothetical protein	0.003	0.013	0.005
Mycobacterium tuberculosis	Probable homoserine O-acetyltransferase MetA (homoserine O-trans-acetylase) (homoserine transacetylase) (HTA)	0.003	0.013	0.0016
Echinococcus granulosus	lamin dm0	0.003	0.0129	0.0026
Mycobacterium ulcerans	lipase/esterase	0.003	0.013	0.0016
Leishmania major	hypothetical protein, conserved	0.003	0.013	0.5
Trypanosoma cruzi	hydrolase, alpha/beta fold family, putative	0.003	0.013	1
Onchocerca volvulus		0.003	0.0129	0.9663
Echinococcus multilocularis	sphingosine kinase 1	0.0369	0.3299	0.5453
Onchocerca volvulus	Lipase homolog	0.003	0.013	1
Mycobacterium tuberculosis	Possible haloalkane dehalogenase DhaA (1-chlorohexane halidohydrolase)	0.003	0.013	0.0016
Loa Loa (eye worm)	ab-hydrolase associated lipase region family protein	0.003	0.013	0.0393
Mycobacterium ulcerans	exported protease	0.003	0.013	0.0016
Echinococcus multilocularis	abhydrolase domain containing protein	0.003	0.013	0.0027
Plasmodium falciparum	alpha/beta hydrolase, putative	0.003	0.013	1
Mycobacterium ulcerans	proline iminopeptidase PIP	0.003	0.013	0.0016
Mycobacterium ulcerans	hydrolase	0.003	0.013	0.0016
Brugia malayi	alpha/beta hydrolase	0.003	0.013	0.0791
Brugia malayi	haloacid dehalogenase-like hydrolase family protein	0.0028	0.0114	0.0694
Mycobacterium leprae	POSSIBLE SECRETED PROTEASE	0.003	0.013	1
Echinococcus granulosus	microtubule associated protein 2	0.0653	0.5954	1
Wolbachia endosymbiont of Brugia malayi	phosphatase	0.0028	0.0114	0.5
Mycobacterium tuberculosis	Possible peroxidase BpoB (non-haem peroxidase)	0.003	0.013	0.0016
Mycobacterium ulcerans	hypothetical protein	0.003	0.013	0.0016
Loa Loa (eye worm)	glutaminase	0.0191	0.1639	0.4968
Mycobacterium leprae	POSSIBLE EPOXIDE HYDROLASE EPHE (EPOXIDE HYDRATASE) (ARENE-OXIDE HYDRATASE)	0.003	0.013	1
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.003	0.013	0.0105
Giardia lamblia	ENC6 protein	0.003	0.013	1
Echinococcus multilocularis	abhydrolase domain containing 3	0.003	0.013	0.0027
Entamoeba histolytica	alpha/beta hydrolase fold protein, putative	0.003	0.013	0.005
Brugia malayi	HAD-superfamily hydrolase, subfamily IA, variant 3 containing protein	0.0028	0.0114	0.0694
Treponema pallidum	phosphoglycolate phosphatase	0.0028	0.0114	0.5
Mycobacterium leprae	Probable homoserine o-acetyltransferase MetA	0.003	0.013	1
Mycobacterium ulcerans	glutaminase	0.0191	0.1639	0.1542
Brugia malayi	Hypothetical 54.7 kDa protein F37A4.1 in chromosome III	0.003	0.013	0.0791
Mycobacterium ulcerans	bromoperoxidase BpoC	0.003	0.013	0.0016
Echinococcus multilocularis	abhydrolase domain containing protein 3	0.003	0.013	0.0027
Echinococcus granulosus	abhydrolase domain containing protein 3	0.003	0.013	0.0027
Plasmodium falciparum	epoxide hydrolase 1	0.003	0.013	1
Mycobacterium tuberculosis	Probable exported protease	0.003	0.013	0.0016
Mycobacterium ulcerans	non-heme haloperoxidase Hpx	0.003	0.013	0.0016
Leishmania major	hydrolase-like protein,esterase-like protein	0.003	0.013	0.5
Mycobacterium tuberculosis	Conserved protein	0.0369	0.3299	0.3221
Loa Loa (eye worm)	hypothetical protein	0.003	0.013	0.0393
Mycobacterium ulcerans	epoxide hydrolase EphF	0.003	0.013	0.0016
Mycobacterium ulcerans	lipase/esterase	0.003	0.013	0.0016
Entamoeba histolytica	hypothetical protein, conserved	0.0369	0.3299	1
Brugia malayi	intermediate filament protein	0.003	0.0129	0.0788
Trypanosoma brucei	hydrolase, alpha/beta fold family, putative	0.003	0.013	1
Mycobacterium ulcerans	hypothetical protein	0.003	0.013	0.0016
Schistosoma mansoni	lamin	0.003	0.0129	0.0026
Loa Loa (eye worm)	HAD-superfamily hydrolase	0.0028	0.0114	0.0345
Toxoplasma gondii	alpha/beta hydrolase, putative	0.003	0.013	0.5
Mycobacterium ulcerans	hypothetical protein	0.0369	0.3299	0.3221
Schistosoma mansoni	glutaminase	0.0191	0.1639	0.2611
Loa Loa (eye worm)	hypothetical protein	0.003	0.013	0.0393
Mycobacterium ulcerans	homoserine O-acetyltransferase	0.003	0.013	0.0016
Brugia malayi	UPF0017 protein CG3488	0.003	0.013	0.0791
Entamoeba histolytica	alpha/beta hydrolase domain protein, putative	0.003	0.013	0.005
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.003	0.013	0.0105
Trypanosoma cruzi	hydrolase-like protein	0.003	0.013	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.39 uM	Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells	ChEMBL.	21495716
Ki (binding)	= 12 uM	Inhibition of mouse recombinant SPHK2 expressed in baculovirus-infected Sf9 cells	ChEMBL.	21495716

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: CHEMBL1774559

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 1510869