TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 598.661 | Formula: C32H40NO10+
H donors: 1 H acceptors: 5 LogP: 2.59 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: CC(=O)OC[C@]1(C)[C@H](CC[C@]2(C1C[C@H](OC(=O)C)[C@@]1(C2[C@@H](O)c2c(O1)cc(oc2=O)c1ccc[n+](c1)C)C)C)OC(=O)C
InChi: 1S/C32H40NO10/c1-17(34)39-16-31(5)23-14-25(41-19(3)36)32(6)28(30(23,4)11-10-24(31)40-18(2)35)27(37)26-22(43-32)13-21(42-29(26)38)20-9-8-12-33(7)15-20/h8-9,12-13,15,23-25,27-28,37H,10-11,14,16H2,1-7H3/q+1/t23?,24-,25-,27-,28?,30-,31-,32+/m0/s1
InChiKey: DMGHSMMQEUIYAK-SDOPBLCESA-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
Rattus norvegicus	Acyl coenzyme A:cholesterol acyltransferase 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	sterol O acyltransferase 1	Get druggable targets OG5_133487	All targets in OG5_133487
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133487	All targets in OG5_133487
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133487	All targets in OG5_133487
Schistosoma mansoni	sterol O-acyltransferase 1	Get druggable targets OG5_133487	All targets in OG5_133487
Echinococcus multilocularis	sterol O acyltransferase 1	Get druggable targets OG5_133487	All targets in OG5_133487
Schistosoma japonicum	ko:K00637 sterol O-acyltransferase [EC2.3.1.26], putative	Get druggable targets OG5_133487	All targets in OG5_133487

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Neospora caninum	sterol O-acyltransferase, putative	Acyl coenzyme A:cholesterol acyltransferase 1	545 aa	510 aa	21.2 %
Dictyostelium discoideum	diacylglycerol O-acyltransferase 1	Acyl coenzyme A:cholesterol acyltransferase 1	545 aa	547 aa	22.3 %
Toxoplasma gondii	acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha	Acyl coenzyme A:cholesterol acyltransferase 1	545 aa	510 aa	24.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	tar DNA-binding protein	0.0713	0.255	0.3781
Echinococcus granulosus	tar DNA binding protein	0.0713	0.255	0.8608
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0371	0.1184	0.3998
Echinococcus multilocularis	GPCR, family 2	0.0816	0.2962	1
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0166	0.0366	0.1236
Echinococcus multilocularis	methionyl tRNA synthetase, cytoplasmic	0.0083	0.0036	0.0121
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0371	0.1184	1
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0174	0.0398	0.3157
Brugia malayi	MH1 domain containing protein	0.0092	0.007	0.007
Loa Loa (eye worm)	hypothetical protein	0.0816	0.2962	0.2962
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0174	0.0398	1
Echinococcus granulosus	methionyl tRNA synthetase cytoplasmic	0.0083	0.0036	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0216	0.0568	0.0568
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0036	0.0036
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0816	0.2962	0.2962
Echinococcus multilocularis	Smad4	0.0166	0.0366	0.1236
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0174	0.0398	0.3157
Echinococcus granulosus	sterol O acyltransferase 1	0.0264	0.0758	0.2558
Loa Loa (eye worm)	hypothetical protein	0.2578	1	1
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0371	0.1184	1
Echinococcus granulosus	Smad4	0.0166	0.0366	0.1236
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.2578	1	1
Brugia malayi	Probable ClpP-like protease	0.0174	0.0398	0.0398
Brugia malayi	hypothetical protein	0.014	0.0262	0.0262
Loa Loa (eye worm)	nuclear factor I	0.0092	0.007	0.007
Brugia malayi	Calcitonin receptor-like protein seb-1	0.2578	1	1
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0174	0.0398	1
Brugia malayi	MH1 domain containing protein	0.0166	0.0366	0.0366
Echinococcus multilocularis	smad	0.0166	0.0366	0.1236
Echinococcus granulosus	GPCR family 2	0.0816	0.2962	1
Loa Loa (eye worm)	tyrosyl-tRNA synthetase	0.0135	0.0241	0.0241
Brugia malayi	methionyl-tRNA synthetase	0.0083	0.0036	0.0036
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0371	0.1184	0.3998
Onchocerca volvulus		0.0135	0.0241	0.1187
Brugia malayi	hypothetical protein	0.0216	0.0568	0.0568
Loa Loa (eye worm)	hypothetical protein	0.0264	0.0758	0.0758
Leishmania major	hypothetical protein, conserved	0.0216	0.0568	0.4636
Brugia malayi	N-terminal motif family protein	0.0583	0.2032	0.2032
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0816	0.2962	1
Loa Loa (eye worm)	hypothetical protein	0.1763	0.6742	0.6742
Brugia malayi	MH2 domain containing protein	0.0166	0.0366	0.0366
Echinococcus granulosus	mothers against decapentaplegic 5	0.0166	0.0366	0.1236
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0371	0.1184	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0216	0.0568	0.4636
Echinococcus multilocularis	isocitrate dehydrogenase	0.0371	0.1184	0.3998
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0816	0.2962	1
Schistosoma mansoni	smad	0.0166	0.0366	0.0543
Loa Loa (eye worm)	transcription factor SMAD2	0.2434	0.9422	0.9422
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0174	0.0398	1
Loa Loa (eye worm)	RNA binding protein	0.0713	0.255	0.255
Mycobacterium ulcerans	methionyl-tRNA synthetase	0.0218	0.0573	1
Brugia malayi	MH1 domain containing protein	0.0092	0.007	0.007
Schistosoma mansoni	sterol O-acyltransferase 1	0.0264	0.0758	0.1124
Brugia malayi	RNA recognition motif domain containing protein	0.0713	0.255	0.255
Toxoplasma gondii	methionyl-tRNA synthetase	0.0218	0.0573	0.4677
Schistosoma mansoni	smad1 5 8 and	0.0166	0.0366	0.0543
Loa Loa (eye worm)	MH2 domain-containing protein	0.0166	0.0366	0.0366
Mycobacterium leprae	Probable methionyl-tRNA synthase MetS	0.0218	0.0573	1
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0097	0.0092	0.0309
Schistosoma mansoni	hypothetical protein	0.0816	0.2962	0.4393
Plasmodium falciparum	methionine--tRNA ligase	0.0218	0.0573	0.4677
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0371	0.1184	0.3998
Schistosoma mansoni	hypothetical protein	0.0816	0.2962	0.4393
Echinococcus granulosus	methionine tRNA synthetase	0.0218	0.0573	0.1934
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0816	0.2962	1
Brugia malayi	Smad1	0.0166	0.0366	0.0366
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0371	0.1184	0.1756
Trypanosoma cruzi	methionyl-tRNA synthetase, putative	0.0218	0.0573	0.0077
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0166	0.0366	0.1236
Leishmania major	methionyl-tRNA synthetase, putative	0.0218	0.0573	0.4677
Loa Loa (eye worm)	hypothetical protein	0.0174	0.0398	0.0398
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0713	0.255	0.255
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0036	0.0036
Loa Loa (eye worm)	TAR-binding protein	0.0713	0.255	0.255
Schistosoma mansoni	hypothetical protein	0.0816	0.2962	0.4393
Schistosoma mansoni	smad1 5 8 and	0.0166	0.0366	0.0543
Plasmodium vivax	methionine--tRNA ligase, putative	0.0218	0.0573	0.4677
Brugia malayi	isocitrate dehydrogenase	0.0371	0.1184	0.1184
Loa Loa (eye worm)	hypothetical protein	0.0092	0.007	0.007
Plasmodium falciparum	ataxin-2 like protein, putative	0.0216	0.0568	0.4636
Brugia malayi	Latrophilin receptor protein 2	0.0816	0.2962	0.2962
Schistosoma mansoni	peptidase Clp (S14 family)	0.0174	0.0398	0.0591
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0166	0.0366	0.1236
Loa Loa (eye worm)	hypothetical protein	0.0238	0.0655	0.0655
Echinococcus multilocularis	tar DNA binding protein	0.0713	0.255	0.8608
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0174	0.0398	0.675
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0371	0.1184	1
Brugia malayi	latrophilin 2 splice variant baaae	0.1763	0.6742	0.6742
Echinococcus granulosus	peptidase Clp S14 family	0.0114	0.0159	0.0537
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0371	0.1184	1
Brugia malayi	TAR-binding protein	0.0713	0.255	0.255
Trichomonas vaginalis	methionine-tRNA synthetase, putative	0.0218	0.0573	0.5
Echinococcus granulosus	smad	0.0166	0.0366	0.1236
Schistosoma mansoni	tar DNA-binding protein	0.0713	0.255	0.3781
Plasmodium vivax	ataxin-2 like protein, putative	0.0216	0.0568	0.4636
Entamoeba histolytica	methionyl-tRNA synthetase, putative	0.0083	0.0036	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.2434	0.9422	0.9422
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0174	0.0398	0.1345
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0371	0.1184	1
Loa Loa (eye worm)	hypothetical protein	0.0583	0.2032	0.2032
Brugia malayi	MH1 domain containing protein	0.0166	0.0366	0.0366
Brugia malayi	MH2 domain containing protein	0.0166	0.0366	0.0366
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0097	0.0092	0.0309
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0371	0.1184	0.3998
Schistosoma mansoni	smad1 5 8 and	0.0166	0.0366	0.0543
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0174	0.0398	0.5781
Brugia malayi	protein ZK524.3	0.0083	0.0036	0.0036
Echinococcus multilocularis	sterol O acyltransferase 1	0.0264	0.0758	0.2558
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0174	0.0398	0.675
Brugia malayi	Isocitrate dehydrogenase	0.0371	0.1184	0.1184
Schistosoma mansoni	tar DNA-binding protein	0.0713	0.255	0.3781
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0174	0.0398	0.675
Brugia malayi	methionyl-tRNA synthetase	0.0218	0.0573	0.0573
Wolbachia endosymbiont of Brugia malayi	methionyl-tRNA synthetase	0.0218	0.0573	1
Loa Loa (eye worm)	Smad1	0.0166	0.0366	0.0366
Schistosoma mansoni	tar DNA-binding protein	0.0713	0.255	0.3781
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0174	0.0398	0.3157
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0174	0.0398	0.3157
Schistosoma mansoni	hypothetical protein	0.0097	0.0092	0.0136
Toxoplasma gondii	isocitrate dehydrogenase	0.0371	0.1184	1
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0371	0.1184	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0216	0.0568	0.4636
Schistosoma mansoni	Smad4	0.0166	0.0366	0.0543
Schistosoma mansoni	hypothetical protein	0.0816	0.2962	0.4393
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0036	0.0036
Schistosoma mansoni	methionine-tRNA synthetase	0.0083	0.0036	0.0053
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0371	0.1184	0.3998
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0166	0.0366	0.0543
Loa Loa (eye worm)	MH1 domain-containing protein	0.0166	0.0366	0.0366
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0816	0.2962	1
Schistosoma mansoni	tar DNA-binding protein	0.0713	0.255	0.3781
Trypanosoma brucei	methionyl-tRNA synthetase, putative	0.0218	0.0573	0.0077
Giardia lamblia	Methionyl-tRNA synthetase	0.0218	0.0573	1
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0583	0.2032	1
Schistosoma mansoni	hypothetical protein	0.1763	0.6742	1
Echinococcus multilocularis	methionine tRNA synthetase	0.0218	0.0573	0.1934
Schistosoma mansoni	methionine-tRNA synthetase	0.0218	0.0573	0.085
Brugia malayi	MH2 domain containing protein	0.2434	0.9422	0.9422
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0371	0.1184	1
Loa Loa (eye worm)	methionyl-tRNA synthetase	0.0218	0.0573	0.0573
Toxoplasma gondii	isocitrate dehydrogenase	0.0371	0.1184	1
Mycobacterium tuberculosis	Methionyl-tRNA synthetase MetS (MetRS) (methionine--tRNA ligase)	0.0218	0.0573	0.4036
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0371	0.1184	0.1184
Echinococcus multilocularis	leucyl tRNA synthetase	0.0083	0.0036	0.0121
Schistosoma mansoni	leucyl-tRNA synthetase	0.0083	0.0036	0.0053
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0816	0.2962	0.2962
Brugia malayi	RNA binding protein	0.0713	0.255	0.255
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0174	0.0398	0.1345
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0114	0.0159	0.0537

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.1 uM	Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)	ChEMBL.	No reference
IC50 (binding)	= 2.1 uM	Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)	ChEMBL.	No reference

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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 147563