TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 554.989 | Formula: C26H30ClF3N4O4
H donors: 1 H acceptors: 3 LogP: 3.87 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: CN1CCN(CC1)C(=O)[C@H](NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F)COCC1(C)CC1
InChi: 1S/C26H30ClF3N4O4/c1-25(7-8-25)16-37-15-20(24(36)34-12-10-33(2)11-13-34)32-22(35)18-4-3-9-31-23(18)38-21-6-5-17(14-19(21)27)26(28,29)30/h3-6,9,14,20H,7-8,10-13,15-16H2,1-2H3,(H,32,35)/t20-/m1/s1
InChiKey: GCNGNRXFHCZYCX-HXUWFJFHSA-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
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
Candida albicans	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
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
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

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
Entamoeba histolytica	hypothetical protein	0.0035	0.0156	0.0819
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0036	0.0103
Echinococcus granulosus	caspase 3	0.007	0.0623	0.0696
Echinococcus multilocularis	expressed conserved protein	0.013	0.1411	0.138
Toxoplasma gondii	Ulp1 protease family, C-terminal catalytic domain-containing protein	0.0037	0.019	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0	0.5
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	0.0096	0.096	0.1096
Echinococcus granulosus	ceramide glucosyltransferase	0.0288	0.3479	0.4085
Entamoeba histolytica	Ulp1 protease family, C-terminal catalytic domain containing protein	0.0168	0.1903	1
Toxoplasma gondii	Ulp1 protease family, C-terminal catalytic domain-containing protein	0.0037	0.019	1
Echinococcus multilocularis	sentrin specific protease 7	0.0168	0.1903	0.1874
Echinococcus multilocularis	sentrin specific protease 8	0.0089	0.087	0.0837
Trichomonas vaginalis	conserved hypothetical protein	0.0037	0.019	0.1852
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0	0.5
Schistosoma mansoni	hypothetical protein	0.0047	0.0312	0.0327
Echinococcus multilocularis	caspase	0.0096	0.096	0.0927
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0037	0.019	0.1852
Schistosoma mansoni	microtubule-associated protein tau	0.0668	0.8465	1
Echinococcus granulosus	expressed conserved protein	0.013	0.1411	0.1632
Echinococcus multilocularis	Niemann Pick C1 protein	0.0095	0.095	0.0917
Brugia malayi	Ulp1 protease family, C-terminal catalytic domain containing protein	0.0037	0.019	0.0547
Trypanosoma cruzi	hypothetical protein	0.0089	0.087	1
Brugia malayi	Ulp1 protease family, C-terminal catalytic domain containing protein	0.0089	0.087	0.2501
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0095	0.095	0.4989
Echinococcus granulosus	tumor protein p63	0.0327	0.3991	0.4692
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0037	0.019	0.1852
Trichomonas vaginalis	sentrin/sumo-specific protease, senp8, putative	0.0037	0.019	0.1852
Schistosoma mansoni	patched 1	0.0041	0.0236	0.0237
Entamoeba histolytica	hypothetical protein	0.0035	0.0156	0.0819
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0	0.5
Trypanosoma brucei	SUMO1/Ulp2, putative	0.0037	0.019	1
Brugia malayi	Ceramide glucosyltransferase	0.0288	0.3479	1
Loa Loa (eye worm)	hypothetical protein	0.0229	0.2703	0.7769
Schistosoma mansoni	ceramide glucosyltransferase	0.0288	0.3479	0.4085
Echinococcus granulosus	microtubule associated protein 2	0.0668	0.8465	1
Echinococcus multilocularis	tumor protein p63	0.0327	0.3991	0.397
Echinococcus granulosus	Protein patched homolog 1	0.0041	0.0236	0.0237
Entamoeba histolytica	hypothetical protein	0.0035	0.0156	0.0819
Entamoeba histolytica	Ulp1 protease family, C-terminal catalytic domain containing protein	0.0037	0.019	0.1001
Onchocerca volvulus	Cell death protein 3 homolog	0.0026	0.0036	0.0103
Echinococcus granulosus	Niemann Pick C1 protein	0.0095	0.095	0.1084
Onchocerca volvulus		0.0037	0.019	0.0547
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0041	0.0236	0.0677
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0036	0.0103
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0	0.5
Entamoeba histolytica	Ulp1 protease family, C-terminal catalytic domain containing protein	0.0089	0.087	0.4573
Plasmodium vivax	sentrin-specific protease 2, putative	0.0037	0.019	1
Echinococcus multilocularis	sentrin specific protease 1	0.0037	0.019	0.0155
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0156	0.0142
Schistosoma mansoni	hypothetical protein	0.0035	0.0156	0.0142
Schistosoma mansoni	caspase-3 (C14 family)	0.0096	0.096	0.1096
Chlamydia trachomatis	deubiquitinase/deneddylase Dub2	0.0037	0.019	0.5
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.0312	0.0895
Echinococcus multilocularis	microtubule associated protein 2	0.0668	0.8465	0.846
Echinococcus multilocularis	expressed conserved protein	0.009	0.0874	0.0841
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0236	0.2392
Echinococcus granulosus	Niemann Pick C1 protein	0.0136	0.1486	0.172
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0089	0.087	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0136	0.1486	0.1455
Brugia malayi	CHE-14 protein	0.0041	0.0236	0.0677
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0236	0.0677
Giardia lamblia	Ceramide glucosyltransferase	0.0131	0.1413	1
Echinococcus granulosus	sentrin specific protease 8	0.0089	0.087	0.099
Schistosoma mansoni	family C48 unassigned peptidase (C48 family)	0.0089	0.087	0.099
Schistosoma mansoni	family C48 unassigned peptidase (C48 family)	0.0168	0.1903	0.2215
Brugia malayi	mucosa associated lymphoid tissue lymphoma translocation protein 1	0.0026	0.0036	0.0103
Echinococcus multilocularis	protein patched	0.0041	0.0236	0.02
Echinococcus granulosus	sterol regulatory element binding protein	0.0041	0.0236	0.0237
Schistosoma mansoni	survival motor neuron protein	0.0047	0.0312	0.0327
Echinococcus multilocularis	protein dispatched 1	0.0047	0.0311	0.0276
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0	0.5
Loa Loa (eye worm)	ceramide glucosyltransferase	0.0288	0.3479	1
Loa Loa (eye worm)	hypothetical protein	0.0095	0.095	0.2729
Loa Loa (eye worm)	Ulp1 protease	0.0037	0.019	0.0547
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0	0.5
Entamoeba histolytica	Ulp1 protease family, C-terminal catalytic domain containing protein	0.0037	0.019	0.1001
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0327	0.094
Schistosoma mansoni	hypothetical protein	0.0039	0.0216	0.0214
Trichomonas vaginalis	Sentrin-specific protease, putative	0.0089	0.087	1
Echinococcus granulosus	sentrin specific protease 7	0.0168	0.1903	0.2215
Brugia malayi	Ulp1 protease family, C-terminal catalytic domain containing protein	0.0037	0.019	0.0547
Leishmania major	SUMO1/Ulp2, putative,cysteine peptidase, Clan CA, family C48, putative	0.0037	0.019	1
Echinococcus multilocularis	ceramide glucosyltransferase	0.0288	0.3479	0.3456
Echinococcus multilocularis	caspase 3	0.007	0.0623	0.0589
Loa Loa (eye worm)	hypothetical protein	0.0037	0.019	0.0547
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0037	0.019	0.1852
Brugia malayi	Ulp1 protease family, C-terminal catalytic domain containing protein	0.0037	0.019	0.0547
Schistosoma mansoni	hypothetical protein	0.0039	0.0216	0.0214
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0089	0.087	1
Echinococcus multilocularis	sterol regulatory element binding protein	0.0041	0.0236	0.02
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0	0.5
Mycobacterium ulcerans	hypothetical protein	0.0023	0	0.5
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0037	0.019	0.1852
Entamoeba histolytica	Ulp1 protease family, C-terminal catalytic domain containing protein	0.0037	0.019	0.1001
Schistosoma mansoni	family C48 unassigned peptidase (C48 family)	0.0037	0.019	0.0183
Brugia malayi	Niemann-Pick C1 protein precursor	0.0095	0.095	0.2729
Loa Loa (eye worm)	Ulp1 protease	0.0089	0.087	0.2501
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0156	0.0142
Echinococcus granulosus	survival motor neuron protein 1	0.0229	0.2703	0.3164
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0	0.5
Trypanosoma cruzi	SUMO1/Ulp2, putative	0.0037	0.019	0.1852
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.0096	0.096	0.0927
Schistosoma mansoni	cellular tumor antigen P53	0.0048	0.0327	0.0345
Schistosoma mansoni	hypothetical protein	0.0039	0.0216	0.0214
Chlamydia trachomatis	deubiquitinase/deneddylase Dub1	0.0037	0.019	0.5
Echinococcus granulosus	sentrin specific protease 1	0.0037	0.019	0.0183
Plasmodium falciparum	sentrin-specific protease 1	0.0037	0.019	1
Schistosoma mansoni	ceramide glucosyltransferase	0.0288	0.3479	0.4085
Onchocerca volvulus		0.0047	0.0312	0.0895
Echinococcus granulosus	caspase	0.0096	0.096	0.1096
Brugia malayi	hypothetical protein	0.0035	0.0156	0.0448
Echinococcus multilocularis	survival motor neuron protein 1	0.0229	0.2703	0.2676
Plasmodium vivax	sentrin-specific protease 1, putative	0.0037	0.019	1
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0097	0.0969	0.1107
Schistosoma mansoni	family C48 unassigned peptidase (C48 family)	0.0037	0.019	0.0183
Leishmania major	metacaspase, putative	0.0026	0.0036	0.1889
Schistosoma mansoni	hypothetical protein	0.0039	0.0216	0.0214
Onchocerca volvulus		0.0048	0.0327	0.094
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0037	0.019	0.1852
Brugia malayi	Cell death protein 3 precursor	0.0026	0.0036	0.0103
Echinococcus granulosus	expressed conserved protein	0.009	0.0874	0.0994
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C48, putative	0.0037	0.019	0.1852
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0037	0.019	0.1852
Loa Loa (eye worm)	hypothetical protein	0.005	0.0356	0.1024
Schistosoma mansoni	caspase-7 (C14 family)	0.0096	0.096	0.1096
Loa Loa (eye worm)	hypothetical protein	0.0037	0.019	0.0547
Entamoeba histolytica	hypothetical protein	0.0035	0.0156	0.0819
Onchocerca volvulus	Ceramide glucosyltransferase homolog	0.0288	0.3479	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0	0.5
Entamoeba histolytica	Ulp1 protease family, C-terminal catalytic domain containing protein	0.0037	0.019	0.1001
Onchocerca volvulus		0.0027	0.0054	0.0156
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0	0.5
Brugia malayi	hypothetical protein	0.0229	0.2703	0.7769
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0089	0.087	1
Toxoplasma gondii	Ulp1 protease family, C-terminal catalytic domain-containing protein	0.0037	0.019	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0156	0.012
Loa Loa (eye worm)	hypothetical protein	0.0037	0.019	0.0547

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 50 nM	Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction	ChEMBL.	21974949
IC50 (ADMET)	> 20000 nM	Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of oxidative metabolism of testosterone after 45 mins by MS analysis in the presence of 1 mmol NADPH	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: CHEMBL1911824

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 1578738