TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 508.997 | Formula: C27H29ClN4O4
H donors: 1 H acceptors: 3 LogP: 3.34 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: CN1CCN(CC1)C(=O)[C@@H](NC(=O)c1cccnc1Oc1ccc(cc1)Cl)COCc1ccccc1
InChi: 1S/C27H29ClN4O4/c1-31-14-16-32(17-15-31)27(34)24(19-35-18-20-6-3-2-4-7-20)30-25(33)23-8-5-13-29-26(23)36-22-11-9-21(28)10-12-22/h2-13,24H,14-19H2,1H3,(H,30,33)/t24-/m0/s1
InChiKey: REOREADHBOUIHF-DEOSSOPVSA-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
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	ko:K00720 ceramide glucosyltransferase [EC2.4.1.80], putative	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
Onchocerca volvulus	Ceramide glucosyltransferase homolog	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
Loa Loa (eye worm)	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
Echinococcus multilocularis	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

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
Schistosoma mansoni	hypothetical protein	0.0032	0.0205	0.0179
Toxoplasma gondii	thioredoxin reductase	0.0047	0.0549	0.4172
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0032	0.0205	0.0179
Schistosoma mansoni	hypothetical protein	0.0032	0.0205	0.0179
Schistosoma mansoni	ceramide glucosyltransferase	0.0288	0.597	0.929
Brugia malayi	Thioredoxin reductase	0.0047	0.0549	0.092
Trypanosoma brucei	hypothetical protein, conserved	0.0073	0.113	1
Echinococcus granulosus	raf serine:threonine protein kinase	0.0043	0.0455	0.0575
Mycobacterium ulcerans	esterase/lipase LipP	0.0073	0.113	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0073	0.113	0.1892
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0032	0.0205	0.0179
Trichomonas vaginalis	penicillin-binding protein, putative	0.0073	0.113	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0073	0.113	0.0614
Schistosoma mansoni	hypothetical protein	0.0032	0.0205	0.0179
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.012	0.2185	1
Loa Loa (eye worm)	hypothetical protein	0.0163	0.3161	0.4924
Trypanosoma cruzi	trypanothione reductase, putative	0.0047	0.0549	0.486
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0101	0.1763	0.2952
Echinococcus multilocularis	geminin	0.0174	0.3413	0.5248
Schistosoma mansoni	single-minded	0.0049	0.058	0.0772
Mycobacterium tuberculosis	Probable oxidoreductase	0.012	0.2185	0.1731
Schistosoma mansoni	ceramide glucosyltransferase	0.0288	0.597	0.929
Echinococcus multilocularis	transfer RNA-Lys	0.0036	0.0295	0.0322
Brugia malayi	beta-lactamase	0.0073	0.113	0.1892
Brugia malayi	Raf kinase	0.0043	0.0455	0.0763
Onchocerca volvulus	Ceramide glucosyltransferase homolog	0.0288	0.597	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0073	0.113	1
Loa Loa (eye worm)	hypothetical protein	0.0073	0.113	0.176
Entamoeba histolytica	hypothetical protein	0.0073	0.1128	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0073	0.113	0.0614
Trichomonas vaginalis	esterase, putative	0.0073	0.113	1
Toxoplasma gondii	ABC1 family protein	0.0073	0.113	1
Echinococcus granulosus	importin subunit beta 1	0.0029	0.0133	0.0066
Brugia malayi	hypothetical protein	0.0163	0.3161	0.5294
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0073	0.1128	0.1639
Echinococcus multilocularis	raf serine:threonine protein kinase	0.0043	0.0455	0.0575
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0108	0.1914	0.7431
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0108	0.1914	0.1444
Leishmania major	trypanothione reductase	0.0047	0.0549	0.486
Schistosoma mansoni	transcription factor LCR-F1	0.0073	0.1128	0.1639
Loa Loa (eye worm)	hypothetical protein	0.0073	0.113	0.176
Loa Loa (eye worm)	hypothetical protein	0.0069	0.1042	0.1623
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0073	0.113	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.012	0.2185	0.1731
Plasmodium falciparum	glutathione reductase	0.0047	0.0549	1
Entamoeba histolytica	hypothetical protein	0.0073	0.1128	1
Echinococcus multilocularis	GPCR, family 2	0.0032	0.0205	0.0179
Mycobacterium ulcerans	putative regulatory protein	0.0036	0.0295	0.261
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0032	0.0205	0.0319
Loa Loa (eye worm)	hypothetical protein	0.0073	0.113	0.176
Schistosoma mansoni	importin beta-1	0.0029	0.0133	0.0066
Brugia malayi	hypothetical protein	0.0073	0.1128	0.189
Loa Loa (eye worm)	raf kinase	0.0043	0.0455	0.0709
Loa Loa (eye worm)	cytochrome P450 family protein	0.0033	0.0233	0.0362
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0133	0.0208
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0032	0.0205	0.0179
Echinococcus granulosus	GPCR family 2	0.0032	0.0205	0.0179
Loa Loa (eye worm)	beta-lactamase	0.0073	0.113	0.176
Plasmodium falciparum	thioredoxin reductase	0.0047	0.0549	1
Brugia malayi	bHLH-PAS transcription factor	0.0036	0.0295	0.0494
Brugia malayi	Ceramide glucosyltransferase	0.0288	0.597	1
Echinococcus granulosus	single minded 2	0.0036	0.0295	0.0322
Trichomonas vaginalis	D-aminoacylase, putative	0.0073	0.113	1
Brugia malayi	PAS domain containing protein	0.0049	0.058	0.0971
Echinococcus granulosus	snurportin 1	0.0308	0.6419	1
Onchocerca volvulus		0.0073	0.113	0.1766
Plasmodium vivax	glutathione reductase, putative	0.0047	0.0549	0.4172
Mycobacterium ulcerans	lipase LipD	0.0073	0.113	1
Trypanosoma brucei	importin beta-1 subunit, putative	0.0029	0.0133	0.118
Loa Loa (eye worm)	hypothetical protein	0.0073	0.113	0.176
Echinococcus multilocularis	snurportin 1	0.0308	0.6419	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.012	0.2185	0.1731
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0073	0.113	0.1641
Loa Loa (eye worm)	hypothetical protein	0.0073	0.113	0.176
Onchocerca volvulus		0.0036	0.0295	0.0346
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0091	0.0142
Brugia malayi	glutathione reductase	0.0047	0.0549	0.092
Trichomonas vaginalis	D-aminoacylase, putative	0.0073	0.113	1
Schistosoma mansoni	aryl hydrocarbon receptor	0.0049	0.058	0.0772
Echinococcus multilocularis	ceramide glucosyltransferase	0.0288	0.597	0.929
Brugia malayi	hypoxia-induced factor 1	0.0151	0.2876	0.4817
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0091	0.0142
Entamoeba histolytica	hypothetical protein	0.0073	0.1128	1
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0308	0.6419	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.008	0.0125
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0023	0.001	0.0093
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0108	0.1914	0.1444
Mycobacterium ulcerans	hypothetical protein	0.0073	0.113	1
Mycobacterium tuberculosis	Probable hydrolase	0.0073	0.113	0.0614
Mycobacterium ulcerans	beta-lactamase	0.0073	0.113	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0073	0.113	0.176
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0108	0.1914	0.1444
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0151	0.2876	0.448
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0032	0.0205	0.0179
Leishmania major	importin beta-1 subunit, putative	0.0023	0.001	0.0093
Brugia malayi	Latrophilin receptor protein 2	0.0032	0.0205	0.0343
Brugia malayi	beta-lactamase family protein	0.0073	0.113	0.1892
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0073	0.113	0.1641
Loa Loa (eye worm)	glutathione reductase	0.0047	0.0549	0.0855
Brugia malayi	Importin beta-1 subunit	0.0029	0.0133	0.0223
Schistosoma mansoni	hypothetical protein	0.0069	0.1042	0.1502
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0101	0.1763	0.2952
Mycobacterium tuberculosis	Probable reductase	0.0108	0.1914	0.1444
Plasmodium vivax	hypothetical protein, conserved	0.0073	0.113	1
Trypanosoma brucei	importin beta-1 subunit, putative	0.0029	0.0133	0.118
Brugia malayi	RNA, U transporter 1	0.0082	0.1331	0.223
Schistosoma mansoni	hypothetical protein	0.0308	0.6419	1
Brugia malayi	intermediate filament protein	0.0027	0.0091	0.0153
Brugia malayi	Cytochrome P450 family protein	0.0033	0.0233	0.0389
Echinococcus multilocularis	importin subunit beta 1	0.0029	0.0133	0.0066
Loa Loa (eye worm)	ceramide glucosyltransferase	0.0288	0.597	0.9301
Trypanosoma cruzi	hypothetical protein, conserved	0.0073	0.113	1
Leishmania major	hypothetical protein, conserved	0.0073	0.113	1
Loa Loa (eye worm)	hypothetical protein	0.0073	0.113	0.176
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0091	0.0142
Echinococcus granulosus	geminin	0.0174	0.3413	0.5248
Trichomonas vaginalis	D-aminoacylase, putative	0.0073	0.113	1
Loa Loa (eye worm)	thioredoxin reductase	0.0047	0.0549	0.0855
Trypanosoma brucei	trypanothione reductase	0.0047	0.0549	0.486
Schistosoma mansoni	hypothetical protein	0.0032	0.0205	0.0179
Mycobacterium tuberculosis	Probable dehydrogenase	0.0108	0.1914	0.1444
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0073	0.113	0.1641
Mycobacterium tuberculosis	Conserved protein	0.0073	0.113	0.0614
Schistosoma mansoni	hypothetical protein	0.0073	0.1128	0.1639
Brugia malayi	beta-lactamase family protein	0.0073	0.113	0.1892
Loa Loa (eye worm)	hypothetical protein	0.0101	0.1763	0.2746
Onchocerca volvulus		0.0073	0.113	0.1766
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0073	0.113	0.0614
Mycobacterium tuberculosis	Probable lipase LipD	0.0073	0.113	0.0614
Schistosoma mansoni	hypothetical protein	0.0174	0.3413	0.5248
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0047	0.0549	0.0723
Mycobacterium tuberculosis	Conserved protein	0.0073	0.113	0.0614
Schistosoma mansoni	hypothetical protein	0.0174	0.3413	0.5248
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0205	0.0319
Echinococcus granulosus	beta LACTamase domain containing family member	0.0073	0.113	0.1641
Trichomonas vaginalis	penicillin-binding protein, putative	0.0073	0.113	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0073	0.1128	0.1639
Mycobacterium tuberculosis	Conserved protein	0.0073	0.113	0.0614
Onchocerca volvulus		0.0073	0.113	0.1766
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0108	0.1914	0.1444
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0091	0.0153
Plasmodium vivax	thioredoxin reductase, putative	0.0047	0.0549	0.4172
Mycobacterium tuberculosis	Probable lipase LipE	0.0073	0.113	0.0614
Giardia lamblia	Ceramide glucosyltransferase	0.0131	0.2424	0.5
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0032	0.0205	0.0343
Schistosoma mansoni	serine/threonine protein kinase	0.0043	0.0455	0.0575
Echinococcus granulosus	ceramide glucosyltransferase	0.0288	0.597	0.929
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0101	0.1763	0.2746
Entamoeba histolytica	hypothetical protein	0.0073	0.1128	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0073	0.113	0.0614
Brugia malayi	latrophilin 2 splice variant baaae	0.0069	0.1042	0.1745
Echinococcus granulosus	thioredoxin glutathione reductase	0.0047	0.0549	0.0723

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2700 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: CHEMBL1911681

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 1580919