TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 528.605 | Formula: C28H32N8O3
H donors: 2 H acceptors: 5 LogP: 2.95 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: O=C(c1cn(CC2CCCO2)c2c(c1=O)c(N)nc(n2)N1CCCCC1)NCc1ccc(cc1)n1cncc1
InChi: 1S/C28H32N8O3/c29-25-23-24(37)22(27(38)31-15-19-6-8-20(9-7-19)35-13-10-30-18-35)17-36(16-21-5-4-14-39-21)26(23)33-28(32-25)34-11-2-1-3-12-34/h6-10,13,17-18,21H,1-5,11-12,14-16H2,(H,31,38)(H2,29,32,33)
InChiKey: CBTKEQMMDLNZJB-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
Mus musculus	sphingosine phosphate lyase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Entamoeba histolytica	s phingosine-1-phosphate lyase 1, putative	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
Trypanosoma congolense	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
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
Schistosoma japonicum	expressed protein	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
Candida albicans	similar to dihydrosphingosine phosphate lyase	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
Trypanosoma brucei gambiense	sphingosine phosphate lyase-like protein, 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	hypothetical 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
Brugia malayi	Pyridoxal-dependent decarboxylase conserved domain containing 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	ko:K01634 sphinganine-1-phosphate aldolase [EC4.1.2.27], putative	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 phosphate lyase 1	568 aa	523 aa	39.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0492	0.0732
Toxoplasma gondii	hypothetical protein	0.0053	0.1151	0.8472
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0032	0.0492	0.0978
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.1047	0.2082
Echinococcus multilocularis	dna polymerase eta	0.0021	0.0123	0.0245
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0042	0.0787	0.57
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0639	0.0952
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.0123	0.0183
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0054	0.1191	0.1772
Brugia malayi	acetyltransferase, GNAT family protein	0.0142	0.3999	0.5951
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.1047	0.2082
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0032	0.0492	0.3449
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0123	0.0084
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0226	0.672	1
Brugia malayi	Pyridoxal-dependent decarboxylase conserved domain containing protein	0.0122	0.3376	0.5025
Trypanosoma brucei	DNA polymerase eta, putative	0.0021	0.0123	0.0084
Schistosoma mansoni	ap endonuclease	0.0018	0.0039	0.0078
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0046	0.0933	0.0897
Brugia malayi	Pre-SET motif family protein	0.0226	0.672	1
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0021	0.0123	0.0245
Leishmania major	sphingosine 1-phosphate lyase	0.0122	0.3376	0.335
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.1351	0.2686
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0042	0.0787	0.0973
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0046	0.0933	0.0897
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0123	0.0084
Echinococcus multilocularis	geminin	0.0174	0.5029	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0021	0.0123	0.0169
Echinococcus granulosus	geminin	0.0174	0.5029	1
Schistosoma mansoni	ap endonuclease	0.0018	0.0039	0.0078
Onchocerca volvulus		0.0258	0.7724	1
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0042	0.0787	0.0973
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0123	0.0084
Trypanosoma cruzi	sphingosine 1-phosphate lyase, putative	0.0122	0.3376	0.335
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0155	0.4442	0.442
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0123	0.0084
Schistosoma mansoni	DNA polymerase eta	0.0021	0.0123	0.0245
Echinococcus granulosus	sphingosine 1 phosphate lyase 1	0.0122	0.3376	0.6713
Schistosoma mansoni	hypothetical protein	0.0174	0.5029	1
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0.0123	0.0169
Giardia lamblia	DINP protein human, muc B family	0.0021	0.0123	0.1317
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.1047	0.2082
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0056	0.1257	0.1223
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.1047	0.2082
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0046	0.0933	0.0897
Leishmania major	DNA polymerase kappa, putative	0.0021	0.0123	0.0084
Trichomonas vaginalis	DNA polymerase eta, putative	0.0021	0.0123	0.0109
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0492	0.0978
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0042	0.0787	0.57
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0123	0.0084
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.1351	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.1351	0.2686
Schistosoma mansoni	hypothetical protein	0.0174	0.5029	1
Mycobacterium ulcerans	hypothetical protein	0.0173	0.5007	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0123	0.0084
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0492	0.0978
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0138	0.3872	0.7698
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.1047	0.2082
Echinococcus granulosus	dna polymerase eta	0.0021	0.0123	0.0245
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0.0039	0.5
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0173	0.5007	1
Echinococcus multilocularis	dna polymerase kappa	0.0021	0.0123	0.0245
Echinococcus granulosus	histone lysine methyltransferase setb	0.0032	0.0492	0.0978
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0018	0.0039	0.0078
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0032	0.0492	0.0978
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0021	0.0123	0.0251
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0123	0.0084
Entamoeba histolytica	acetyltransferase, GNAT family	0.0038	0.0676	0.1907
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0123	0.0084
Loa Loa (eye worm)	acetyltransferase	0.0142	0.3999	0.5951
Echinococcus granulosus	dna polymerase kappa	0.0021	0.0123	0.0245
Loa Loa (eye worm)	hypothetical protein	0.0054	0.1191	0.1772
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0021	0.0123	0.0084
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0123	0.0084
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0042	0.0787	0.1565
Loa Loa (eye worm)	hypothetical protein	0.0122	0.3376	0.5025
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.1351	0.1317
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0123	0.0084
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.1047	0.1558
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0492	0.0978
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0123	0.0084
Brugia malayi	Pre-SET motif family protein	0.0032	0.0492	0.0732
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0328	1	1
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0031	0.0453	0.0902
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0328	1	1
Echinococcus multilocularis	sphingosine 1 phosphate lyase 1	0.0122	0.3376	0.6713
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0155	0.4442	0.442
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0021	0.0123	0.0183
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0021	0.0123	0.0245
Trypanosoma cruzi	DNA polymerase eta, putative	0.0021	0.0123	0.0084
Trypanosoma cruzi	sphingosine 1-phosphate lyase, putative	0.0122	0.3376	0.335
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0054	0.1191	0.1772
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.1351	0.2641
Brugia malayi	exodeoxyribonuclease III family protein	0.0018	0.0039	0.0059
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0142	0.3999	0.7952
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0123	0.0084
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0.0039	0.5
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0328	1	1
Trichomonas vaginalis	set domain proteins, putative	0.0258	0.7724	1
Leishmania major	DNA polymerase eta, putative	0.0021	0.0123	0.0084
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.1047	0.1558
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0142	0.3999	0.7952
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.0123	0.0183
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0046	0.0933	0.0897
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0021	0.0123	0.0245
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.1351	0.2686
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0018	0.0039	0.0078
Trypanosoma brucei	unspecified product	0.0021	0.0123	0.0084
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.1351	0.2641
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0.0123	0.0169
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0155	0.4442	0.442
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.1047	0.2082
Brugia malayi	latrophilin 2 splice variant baaae	0.0037	0.0639	0.0952
Trypanosoma brucei	sphingosine 1-phosphate lyase, putative	0.0122	0.3376	0.335
Plasmodium falciparum	histone acetyltransferase GCN5	0.0038	0.0676	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0123	0.0084
Plasmodium vivax	SET domain protein, putative	0.0032	0.0492	0.6051
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0059	0.1351	0.2641
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0021	0.0123	0.0169
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0021	0.0123	0.0109
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0123	0.0084
Schistosoma mansoni	sphingosine phosphate lyase	0.0122	0.3376	0.6713
Giardia lamblia	Histone acetyltransferase GCN5	0.0038	0.0676	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0123	0.0084
Entamoeba histolytica	s phingosine-1-phosphate lyase 1, putative	0.0122	0.3376	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.1047	0.2082
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.1351	0.2686
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.1351	0.2641
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0123	0.0183
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0018	0.0039	0.0059
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0123	0.0084
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0032	0.0492	0.0978
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0042	0.0787	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0054	0.1191	0.1772
Schistosoma mansoni	hypothetical protein	0.0037	0.0639	0.1271
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0123	0.0084
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0021	0.0123	0.0245

Activities

Activity type	Activity value	Assay description	Source	Reference
AUC (ADMET)	= 1872 uM.hr	AUC in 129/SvEvBrd x C57BL/6 hybrid mouse at 10 mg/kg	ChEMBL.	19489538
Cmax (ADMET)	= 451 uM	Cmax in 129/SvEvBrd x C57BL/6 hybrid mouse at 10 mg/kg	ChEMBL.	19489538
F (ADMET)	= 100 %	Bioavailability in 129/SvEvBrd x C57BL/6 hybrid mouse at 10 mg/kg	ChEMBL.	19489538
IC50 (binding)	= 2.1 uM	Inhibition of sphingosine-1-phosphate lyase in mouse spleen by scintillation counting	ChEMBL.	19489538
PPB (ADMET)	> 99 %	Protein binding in 129/SvEvBrd x C57BL/6 hybrid mouse plasma at 10 mg/kg	ChEMBL.	19489538

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: CHEMBL491458

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 998590