TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 523.023 | Formula: C28H31ClN4O4
H donors: 1 H acceptors: 3 LogP: 3.74 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: CN1CCN(CC1)C(=O)[C@H](NC(=O)c1ccc(nc1Oc1ccc(cc1)Cl)C)COCc1ccccc1
InChi: 1S/C28H31ClN4O4/c1-20-8-13-24(27(30-20)37-23-11-9-22(29)10-12-23)26(34)31-25(19-36-18-21-6-4-3-5-7-21)28(35)33-16-14-32(2)15-17-33/h3-13,25H,14-19H2,1-2H3,(H,31,34)/t25-/m1/s1
InChiKey: PPQHJJHSMFMAHE-RUZDIDTESA-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
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
Schistosoma japonicum	Ceramide glucosyltransferase, 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
Schistosoma japonicum	ko:K00720 ceramide glucosyltransferase [EC2.4.1.80], 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
Brugia malayi	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
Loa Loa (eye worm)	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

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
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0027	0.004	0.004
Toxoplasma gondii	GTP-binding nuclear protein ran/tc4	0.0024	0.0033	0.3707
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.004	1
Brugia malayi	Mitochondrial import inner membrane translocase subunit Tim17 family protein	0.0047	0.0089	0.1278
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0024	0.0033	0.0167
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0034	0.0058	0.0294
Brugia malayi	Pre-SET motif family protein	0.024	0.0577	0.8258
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.002	0.0023	0.0023
Giardia lamblia	Ceramide glucosyltransferase	0.0131	0.0301	1
Brugia malayi	Mitochondrial import inner membrane translocase subunit Tim17 family protein	0.0047	0.0089	0.1278
Schistosoma mansoni	importin beta-1	0.0033	0.0055	0.0279
Echinococcus granulosus	replication factor c subunit 1	0.0011	0.000000080935	0.00000040868
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0024	0.0033	0.0142
Schistosoma mansoni	hypothetical protein	0.0047	0.009	0.0454
Schistosoma mansoni	chromosome transmission fidelity factor	0.0011	0.000000080935	0.00000040868
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0027	0.004	0.1565
Trypanosoma brucei	importin beta-1 subunit, putative	0.0033	0.0055	1
Loa Loa (eye worm)	hypothetical protein	0.0113	0.0258	0.2974
Plasmodium vivax	mitochondrial import inner membrane translocase subunit TIM23, putative	0.0047	0.0089	1
Echinococcus multilocularis	protein dispatched 1	0.0056	0.0112	0.0479
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0034	0.0058	0.0294
Brugia malayi	Niemann-Pick C1 protein precursor	0.0113	0.0258	0.369
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.004	1
Trichomonas vaginalis	replication factor C large subunit, putative	0.0011	0.000000080935	0.0000012245
Toxoplasma gondii	ATPase, AAA family protein	0.0011	0.000000080935	0.0000090589
Onchocerca volvulus		0.0034	0.0058	0.0833
Loa Loa (eye worm)	hypothetical protein	0.002	0.0023	0.0264
Brugia malayi	RNA, U transporter 1	0.0094	0.021	0.3005
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.004	0.0577
Trichomonas vaginalis	ran, putative	0.0024	0.0033	0.0501
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0935	0.2332	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0094	0.1087
Echinococcus multilocularis	replication factor c subunit 1	0.0011	0.000000080935	0.00000034704
Mycobacterium ulcerans	hypothetical protein	0.0027	0.004	0.004
Plasmodium vivax	importin-beta 2, putative	0.0033	0.0055	0.6188
Schistosoma mansoni	ran	0.0024	0.0033	0.0167
Schistosoma mansoni	hypothetical protein	0.0047	0.0089	0.0451
Loa Loa (eye worm)	hypothetical protein	0.0027	0.004	0.0465
Loa Loa (eye worm)	hypothetical protein	0.002	0.0023	0.0264
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0115	0.0262	0.1325
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0027	0.004	0.004
Schistosoma mansoni	patched 1	0.0049	0.0094	0.0476
Loa Loa (eye worm)	hypothetical protein	0.002	0.0023	0.0264
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.0011	0.000000080935	0.0000012245
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0024	0.0033	0.0474
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.004	0.0577
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.004	0.004
Plasmodium falciparum	mitochondrial import inner membrane translocase subunit TIM23, putative	0.0047	0.0089	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.004	0.004
Trichomonas vaginalis	conserved hypothetical protein	0.0049	0.0094	0.1427
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0034	0.0058	0.025
Entamoeba histolytica	Activator 1 140 kDa subunit, putative	0.0011	0.000000080935	0.0000031374
Treponema pallidum	DNA ligase (lig)	0.0011	0	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0034	0.0058	0.0294
Leishmania major	importin beta-1 subunit, putative	0.0027	0.0039	0.8684
Loa Loa (eye worm)	hypothetical protein	0.002	0.0023	0.0264
Loa Loa (eye worm)	ceramide glucosyltransferase	0.0288	0.0699	0.8058
Schistosoma mansoni	microtubule-associated protein tau	0.0795	0.198	1
Schistosoma mansoni	hypothetical protein	0.0355	0.0868	0.4381
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0024	0.0033	0.0382
Echinococcus multilocularis	expressed conserved protein	0.0107	0.0241	0.1032
Echinococcus multilocularis	Niemann Pick C1 protein	0.0162	0.0381	0.1634
Mycobacterium tuberculosis	Probable histidinol dehydrogenase HisD (HDH)	0.397	1	1
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.0011	0.000000080935	0.0000012245
Brugia malayi	Ceramide glucosyltransferase	0.0288	0.0699	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0027	0.004	0.1565
Plasmodium vivax	SET domain protein, putative	0.0034	0.0058	0.6519
Plasmodium vivax	acyl-CoA synthetase, putative	0.002	0.0023	0.2564
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0027	0.004	0.002
Onchocerca volvulus		0.0273	0.0661	0.9456
Plasmodium falciparum	acyl-CoA synthetase	0.002	0.0023	0.2564
Entamoeba histolytica	hypothetical protein	0.0027	0.0039	0.1528
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0058	0.0671
Echinococcus granulosus	snurportin 1	0.0355	0.0868	0.4381
Toxoplasma gondii	mitochondrial inner membrane translocase subunit TIM17, putative	0.0047	0.0089	1
Trypanosoma brucei	importin beta-1 subunit, putative	0.0033	0.0055	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0027	0.004	0.004
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0024	0.0033	0.11
Loa Loa (eye worm)	hypothetical protein	0.006	0.0122	0.1407
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0033	0.0055	0.0278
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.024	0.0577	0.6654
Echinococcus multilocularis	ceramide glucosyltransferase	0.0288	0.0699	0.2997
Echinococcus multilocularis	microtubule associated protein 2	0.0795	0.198	0.8492
Plasmodium falciparum	GTP-binding nuclear protein RAN/TC4	0.0024	0.0033	0.3707
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0027	0.0039	0.0596
Echinococcus granulosus	microtubule associated protein 2	0.0795	0.198	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.004	0.0465
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.004	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0055	0.0637
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.002	0.0023	0.0003
Echinococcus multilocularis	mitochondrial import inner membrane translocase subunit TIM23, putative	0.0047	0.0089	0.0383
Trichomonas vaginalis	set domain proteins, putative	0.0273	0.0661	1
Schistosoma mansoni	hypothetical protein	0.0047	0.009	0.0454
Echinococcus multilocularis	protein patched	0.0049	0.0094	0.0405
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0027	0.0039	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0034	0.0058	0.025
Brugia malayi	CHE-14 protein	0.0049	0.0094	0.135
Wolbachia endosymbiont of Brugia malayi	NAD-dependent DNA ligase, Lig	0.0011	0	0.5
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0027	0.0039	0.0596
Loa Loa (eye worm)	hypothetical protein	0.0027	0.004	0.0465
Schistosoma mansoni	ran	0.0024	0.0033	0.0167
Trichomonas vaginalis	importin beta-1, putative	0.0027	0.0039	0.0596
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0113	0.0258	1
Schistosoma mansoni	ceramide glucosyltransferase	0.0288	0.0699	0.353
Loa Loa (eye worm)	hypothetical protein	0.002	0.0023	0.0264
Echinococcus granulosus	Niemann Pick C1 protein	0.0113	0.0258	0.1303
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0027	0.004	0.004
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0027	0.004	0.004
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.002	0.0023	1
Echinococcus granulosus	importin subunit beta 1	0.0033	0.0055	0.0279
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0049	0.0094	0.1087
Plasmodium falciparum	importin beta, putative	0.0033	0.0055	0.6188
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.004	0.0577
Schistosoma mansoni	hypothetical protein	0.0047	0.009	0.0454
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0027	0.004	0.004
Echinococcus multilocularis	importin subunit beta 1	0.0033	0.0055	0.0237
Schistosoma mansoni	hypothetical protein	0.0047	0.009	0.0454
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0355	0.0868	1
Trypanosoma brucei	GTP-binding nuclear protein rtb2, putative	0.0024	0.0033	0.5991
Echinococcus granulosus	Protein patched homolog 1	0.0049	0.0094	0.0476
Plasmodium vivax	GTP-binding nuclear protein RAN/TC4, putative	0.0024	0.0033	0.3707
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.004	0.004
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0024	0.0033	0.8405
Echinococcus multilocularis	snurportin 1	0.0355	0.0868	0.372
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0027	0.004	0.002
Schistosoma mansoni	ceramide glucosyltransferase	0.0288	0.0699	0.353
Entamoeba histolytica	acyl-coA synthetase, putative	0.0027	0.004	0.1565
Brugia malayi	hypothetical protein	0.0042	0.0078	0.1114
Echinococcus granulosus	Niemann Pick C1 protein	0.0162	0.0381	0.1924
Entamoeba histolytica	Ran family GTPase	0.0024	0.0033	0.1284
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0089	0.103
Onchocerca volvulus		0.0027	0.004	0.0577
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0034	0.0058	0.0294
Echinococcus granulosus	sterol regulatory element binding protein	0.0049	0.0094	0.0476
Brugia malayi	hypothetical protein	0.0042	0.0078	0.1114
Echinococcus granulosus	histone lysine methyltransferase setb	0.0034	0.0058	0.0294
Echinococcus multilocularis	Niemann Pick C1 protein	0.0113	0.0258	0.1106
Echinococcus granulosus	expressed conserved protein	0.0107	0.0241	0.1215
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0034	0.0058	0.6519
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0024	0.0033	0.8405
Echinococcus granulosus	ceramide glucosyltransferase	0.0288	0.0699	0.353
Mycobacterium ulcerans	histidinol dehydrogenase	0.397	1	1
Brugia malayi	Mitochondrial import inner membrane translocase subunit Tim17 family protein	0.0047	0.0089	0.1278
Echinococcus multilocularis	sterol regulatory element binding protein	0.0049	0.0094	0.0405
Brugia malayi	Importin beta-1 subunit	0.0033	0.0055	0.0791
Brugia malayi	Pre-SET motif family protein	0.0034	0.0058	0.0833
Toxoplasma gondii	HEAT repeat-containing protein	0.0033	0.0055	0.6188
Onchocerca volvulus	Ceramide glucosyltransferase homolog	0.0288	0.0699	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 90 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: CHEMBL1911811

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 1565234