TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 474.552 | Formula: C27H30N4O4
H donors: 1 H acceptors: 3 LogP: 2.71 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: CN1CCN(CC1)C(=O)[C@H](NC(=O)c1cccnc1Oc1ccccc1)COCc1ccccc1
InChi: 1S/C27H30N4O4/c1-30-15-17-31(18-16-30)27(33)24(20-34-19-21-9-4-2-5-10-21)29-25(32)23-13-8-14-28-26(23)35-22-11-6-3-7-12-22/h2-14,24H,15-20H2,1H3,(H,29,32)/t24-/m1/s1
InChiKey: GXXSHKHQFSWSMP-XMMPIXPASA-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	UDP-glucose ceramide glucosyltransferase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	ceramide glucosyltransferase	Get druggable targets OG5_129848	All targets in OG5_129848
Echinococcus multilocularis	ceramide glucosyltransferase	Get druggable targets OG5_129848	All targets in OG5_129848
Echinococcus granulosus	ceramide glucosyltransferase	Get druggable targets OG5_129848	All targets in OG5_129848
Schistosoma mansoni	ceramide glucosyltransferase	Get druggable targets OG5_129848	All targets in OG5_129848
Brugia malayi	Ceramide glucosyltransferase	Get druggable targets OG5_129848	All targets in OG5_129848
Schistosoma japonicum	Ceramide glucosyltransferase, putative	Get druggable targets OG5_129848	All targets in OG5_129848
Schistosoma mansoni	ceramide glucosyltransferase	Get druggable targets OG5_129848	All targets in OG5_129848
Onchocerca volvulus	Ceramide glucosyltransferase homolog	Get druggable targets OG5_129848	All targets in OG5_129848
Schistosoma japonicum	ko:K00720 ceramide glucosyltransferase [EC2.4.1.80], putative	Get druggable targets OG5_129848	All targets in OG5_129848
Candida albicans	ceramide glucosyltransferase	Get druggable targets OG5_129848	All targets in OG5_129848
Candida albicans	ceramide glucosyltransferase	Get druggable targets OG5_129848	All targets in OG5_129848

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)	nuclear hormone receptor-like 1	0.0005	0.0014	0.002
Onchocerca volvulus	Protein ultraspiracle homolog	0.001	0.0132	0.0188
Brugia malayi	Steroid receptor seven-up type 2	0.001	0.0132	0.0188
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0029	0.0595	0.0595
Brugia malayi	MAP kinase sur-1	0.0051	0.1145	0.1629
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0005	0.0014	0.0014
Schistosoma mansoni	serine/threonine protein kinase	0.0051	0.1145	0.1145
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0132	0.0188
Entamoeba histolytica	hypothetical protein	0.0036	0.0774	0.5
Onchocerca volvulus	Ceramide glucosyltransferase homolog	0.0288	0.7025	1
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0014	0.002
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0051	0.1145	0.8208
Schistosoma mansoni	coup transcription factor	0.001	0.0132	0.0132
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0132	0.0132
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0014	0.002
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.0132	0.0132
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0129	0.0129
Onchocerca volvulus		0.0029	0.0593	0.0844
Giardia lamblia	Ceramide glucosyltransferase	0.0131	0.312	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.1015	0.1445
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.0132	0.0132
Entamoeba histolytica	hypothetical protein	0.0036	0.0774	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0132	0.0188
Brugia malayi	Pre-SET motif family protein	0.003	0.0637	0.0907
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.0132	0.0132
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0.0132	0.0188
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0051	0.1145	0.5
Brugia malayi	photoreceptor-specific nuclear receptor	0.001	0.0132	0.0188
Entamoeba histolytica	hypothetical protein	0.0036	0.0774	0.5
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.001	0.0132	0.0188
Loa Loa (eye worm)	hypothetical protein	0.001	0.0132	0.0188
Loa Loa (eye worm)	hypothetical protein	0.001	0.0132	0.0188
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1015	0.1015
Trypanosoma brucei	protein kinase, putative	0.0051	0.1145	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.001	0.0132	0.0188
Schistosoma mansoni	cpg binding protein	0.003	0.0633	0.0633
Echinococcus granulosus	histone lysine methyltransferase setb	0.003	0.0637	0.0637
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0062	0.1416	0.1416
Onchocerca volvulus		0.001	0.0132	0.0188
Brugia malayi	CXXC zinc finger family protein	0.0029	0.0593	0.0844
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0.0132	0.0188
Brugia malayi	Ceramide glucosyltransferase	0.0288	0.7025	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0637	0.0637
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.0132	0.0132
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.003	0.0637	0.0637
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.1015	0.1445
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0014	0.002
Loa Loa (eye worm)	hypothetical protein	0.001	0.0132	0.0188
Brugia malayi	Nuclear hormone receptor-like 1	0.0005	0.0014	0.002
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0209	0.5054	0.7194
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0051	0.1145	0.5
Loa Loa (eye worm)	histone methyltransferase	0.001	0.0129	0.0184
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0051	0.1145	0.1145
Loa Loa (eye worm)	hypothetical protein	0.001	0.0132	0.0188
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.001	0.0132	0.0188
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0051	0.1145	0.5
Echinococcus multilocularis	dnaJ subfamily B	0.0408	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.001	0.0132	0.0188
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.1015	0.1015
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.001	0.0132	0.0188
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0008	0.0086	0.0086
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0.0132	0.0188
Echinococcus multilocularis	mitogen activated protein kinase	0.0051	0.1145	0.1145
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0008	0.0086	0.0086
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0008	0.0086	0.0086
Echinococcus multilocularis	cpg binding protein	0.003	0.0633	0.0633
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0051	0.1145	0.5
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0051	0.1145	0.5
Loa Loa (eye worm)	hypothetical protein	0.001	0.0132	0.0188
Loa Loa (eye worm)	hypothetical protein	0.001	0.0132	0.0188
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0637	0.0637
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0008	0.0086	0.0086
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.0132	0.0132
Loa Loa (eye worm)	steroid hormone receptor	0.001	0.0132	0.0188
Loa Loa (eye worm)	hypothetical protein	0.001	0.0132	0.0188
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0.0132	0.0188
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.0132	0.0132
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.1015	0.1015
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.0132	0.0132
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0005	0.0014	0.0014
Entamoeba histolytica	hypothetical protein	0.0036	0.0774	0.5
Echinococcus multilocularis	thyroid hormone receptor alpha	0.001	0.0132	0.0132
Echinococcus granulosus	mitogen activated protein kinase	0.0051	0.1145	0.1145
Trichomonas vaginalis	set domain proteins, putative	0.0237	0.5766	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0005	0.0014	0.002
Loa Loa (eye worm)	ceramide glucosyltransferase	0.0288	0.7025	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0132	0.0132
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0774	0.0774
Echinococcus multilocularis	ceramide glucosyltransferase	0.0288	0.7025	0.7025
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0132	0.0188
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.1015	0.1015
Brugia malayi	hypothetical protein	0.0036	0.0774	0.1101
Echinococcus granulosus	ceramide glucosyltransferase	0.0288	0.7025	0.7025
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.0132	0.0132
Brugia malayi	ecdysteroid receptor	0.001	0.0132	0.0188
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.001	0.0132	0.0188
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0051	0.1145	0.1629
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0005	0.0014	0.0014
Brugia malayi	F/Y-rich N-terminus family protein	0.001	0.0126	0.018
Echinococcus granulosus	FTZ F1 alpha	0.001	0.0132	0.0132
Onchocerca volvulus		0.003	0.0637	0.0907
Schistosoma mansoni	hypothetical protein	0.0408	1	1
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0014	0.002
Brugia malayi	nuclear receptor NHR-88	0.001	0.0132	0.0188
Schistosoma mansoni	cpg binding protein	0.003	0.0633	0.0633
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0132	0.0132
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0129	0.0129
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0132	0.0188
Brugia malayi	hypothetical protein	0.0005	0.0014	0.002
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0132	0.0132
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.0132	0.0132
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.003	0.0637	0.0637
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0005	0.0014	0.0014
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.0132	0.0132
Brugia malayi	nuclear hormone receptor	0.001	0.0132	0.0188
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0774	0.0774
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.0132	0.0132
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.0132	0.0132
Loa Loa (eye worm)	hypothetical protein	0.003	0.0637	0.0907
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.001	0.0132	0.0188
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.0132	0.0132
Brugia malayi	steroid hormone receptor	0.001	0.0132	0.0188
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0055	0.1255	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.001	0.0132	0.0188
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0774	0.0774
Loa Loa (eye worm)	hypothetical protein	0.001	0.0132	0.0188
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.001	0.0132	0.0188
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1015	0.1015
Onchocerca volvulus	Bile acid receptor homolog	0.001	0.0132	0.0188
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.1145	0.1925
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0051	0.1145	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0637	0.0637
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0132	0.0188
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1015	0.1015
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.1145	0.1925
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0.0132	0.0188
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0132	0.0132
Onchocerca volvulus		0.0237	0.5766	0.8208
Plasmodium vivax	SET domain protein, putative	0.003	0.0637	0.5
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0008	0.0086	0.0086
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.003	0.0637	0.0637
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.1015	0.1015
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0051	0.1145	0.5
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.0132	0.0132
Brugia malayi	Pre-SET motif family protein	0.0209	0.5054	0.7194
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0132	0.0132
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0005	0.0011	0.0011
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0132	0.0188
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.1145	0.1925
Schistosoma mansoni	ceramide glucosyltransferase	0.0288	0.7025	0.7025
Echinococcus granulosus	cpg binding protein	0.003	0.0633	0.0633
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0132	0.0132
Schistosoma mansoni	hypothetical protein	0.0036	0.0774	0.0774
Brugia malayi	hypothetical protein	0.0005	0.0014	0.002
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0029	0.0593	0.0844
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.0132	0.0132
Echinococcus granulosus	mitogen activated protein kinase 3	0.0051	0.1145	0.1145
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.1145	0.1925
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.0132	0.0132
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.0132	0.0132
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.0132	0.0132
Schistosoma mansoni	ceramide glucosyltransferase	0.0288	0.7025	0.7025
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.0132	0.0132
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0014	0.002
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0.0132	0.0188
Brugia malayi	nuclear receptor RXR	0.0005	0.0014	0.002
Schistosoma mansoni	cpg binding protein	0.0029	0.0593	0.0593
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.0132	0.0132
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0.0132	0.0188
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.0132	0.0132

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1150 nM	Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction	ChEMBL.	21974949

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: CHEMBL1911683

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 1581748