TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 502.605 | Formula: C29H34N4O4
H donors: 1 H acceptors: 3 LogP: 3.44 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: CN1CCN(CC1)C(=O)[C@H](NC(=O)c1cccnc1Oc1ccc(c(c1)C)C)COCc1ccccc1
InChi: 1S/C29H34N4O4/c1-21-11-12-24(18-22(21)2)37-28-25(10-7-13-30-28)27(34)31-26(20-36-19-23-8-5-4-6-9-23)29(35)33-16-14-32(3)15-17-33/h4-13,18,26H,14-17,19-20H2,1-3H3,(H,31,34)/t26-/m1/s1
InChiKey: HRTMPRUBSSPKAJ-AREMUKBSSA-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
Candida albicans	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
Brugia malayi	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
Schistosoma mansoni	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
Candida albicans	ceramide glucosyltransferase	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
Echinococcus granulosus	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
Loa Loa (eye worm)	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)	abnormal chemotaxis protein 14	0.0041	0.0333	0.0944
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0024	0.0069
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.01	1
Brugia malayi	hypothetical protein	0.0025	0.0119	0.0336
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.01	0.0283
Entamoeba histolytica	hypothetical protein	0.0035	0.0254	0.1641
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0096	0.104	1
Echinococcus granulosus	Protein patched homolog 1	0.0041	0.0333	0.0944
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.01	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.01	1
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0333	0.5
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.01	1
Schistosoma mansoni	hypothetical protein	0.004	0.0314	0.089
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0024	0.139
Brugia malayi	Niemann-Pick C1 protein precursor	0.0096	0.104	0.2948
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0024	0.0069
Schistosoma mansoni	ceramide glucosyltransferase	0.0288	0.3527	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.01	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.01	0.5
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0119	1
Entamoeba histolytica	hypothetical protein	0.0035	0.0254	0.1641
Loa Loa (eye worm)	hypothetical protein	0.0096	0.104	0.2948
Loa Loa (eye worm)	hypothetical protein	0.0023	0.01	0.0283
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.01	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.0429	0.1215
Schistosoma mansoni	hypothetical protein	0.0033	0.023	0.0653
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0097	0.1059	0.3002
Brugia malayi	hypothetical protein	0.0035	0.0254	0.072
Loa Loa (eye worm)	hypothetical protein	0.005	0.0453	0.1283
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.01	0.0283
Entamoeba histolytica	hypothetical protein	0.0035	0.0254	0.1641
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0119	0.5
Brugia malayi	hypothetical protein	0.0016	0.0006	0.0018
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.01	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0024	0.0069
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.0429	0.1215
Schistosoma mansoni	patched 1	0.0041	0.0333	0.0944
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0429	0.1215
Entamoeba histolytica	hypothetical protein	0.0035	0.0254	0.1641
Plasmodium vivax	ataxin-2 like protein, putative	0.0025	0.0119	1
Loa Loa (eye worm)	ceramide glucosyltransferase	0.0288	0.3527	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0254	0.0254
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.023	0.0653
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0024	0.0069
Loa Loa (eye worm)	hypothetical protein	0.0023	0.01	0.0283
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.0429	0.1215
Schistosoma mansoni	hypothetical protein	0.0035	0.0254	0.072
Echinococcus multilocularis	expressed conserved protein	0.009	0.0965	0.0965
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0024	0.0069
Giardia lamblia	Ceramide glucosyltransferase	0.0131	0.1491	0.5
Brugia malayi	CHE-14 protein	0.0041	0.0333	0.0944
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0119	1
Echinococcus granulosus	expressed conserved protein	0.009	0.0965	0.2735
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.0119	0.5
Echinococcus granulosus	sterol regulatory element binding protein	0.0041	0.0333	0.0944
Schistosoma mansoni	ceramide glucosyltransferase	0.0288	0.3527	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.01	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0119	0.5
Loa Loa (eye worm)	hypothetical protein	0.0033	0.023	0.0653
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0333	0.0944
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0024	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.01	0.0283
Leishmania major	hypothetical protein, conserved	0.0025	0.0119	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0137	0.1571	0.1571
Onchocerca volvulus	Ceramide glucosyltransferase homolog	0.0288	0.3527	1
Brugia malayi	Ceramide glucosyltransferase	0.0288	0.3527	1
Mycobacterium ulcerans	hypothetical protein	0.0023	0.01	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0096	0.104	0.104
Echinococcus multilocularis	protein patched	0.0041	0.0333	0.0333
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0119	0.0336
Echinococcus granulosus	Niemann Pick C1 protein	0.0137	0.1571	0.4454
Echinococcus granulosus	Niemann Pick C1 protein	0.0096	0.104	0.2948
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.01	1
Schistosoma mansoni	hypothetical protein	0.004	0.0314	0.089
Schistosoma mansoni	hypothetical protein	0.004	0.0314	0.089
Echinococcus multilocularis	ceramide glucosyltransferase	0.0288	0.3527	0.3527
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0254	0.072
Echinococcus granulosus	ceramide glucosyltransferase	0.0288	0.3527	1
Echinococcus multilocularis	protein dispatched 1	0.0047	0.0408	0.0408
Schistosoma mansoni	hypothetical protein	0.004	0.0314	0.089
Loa Loa (eye worm)	hypothetical protein	0.0023	0.01	0.0283
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0254	0.072
Toxoplasma gondii	LsmAD domain-containing protein	0.0025	0.0119	0.5
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.01	1
Echinococcus multilocularis	sterol regulatory element binding protein	0.0041	0.0333	0.0333

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1080 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: CHEMBL1911810

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 1565233