TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 539.617 | Formula: C30H37NO8
H donors: 1 H acceptors: 4 LogP: 2.87 Rotable bonds: 3
Rule of 5 violations (Lipinski): 2
SMILES: CC(=O)O[C@H]1CC2[C@](C3[C@]1(C)Oc1cc(oc(=O)c1[C@@H]3O)c1cccnc1)(C)CC[C@H]1[C@@]2(C)COC(O1)(C)C
InChi: 1S/C30H37NO8/c1-16(32)36-22-13-20-28(4,10-9-21-29(20,5)15-35-27(2,3)39-21)25-24(33)23-19(38-30(22,25)6)12-18(37-26(23)34)17-8-7-11-31-14-17/h7-8,11-12,14,20-22,24-25,33H,9-10,13,15H2,1-6H3/t20?,21-,22-,24-,25?,28-,29-,30+/m0/s1
InChiKey: OKGONBZDVSTMGC-BYFWDLRKSA-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
Schistosoma mansoni	sterol O-acyltransferase 1	Get druggable targets OG5_133487	All targets in OG5_133487
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
Schistosoma japonicum	ko:K00637 sterol O-acyltransferase [EC2.3.1.26], putative	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
Loa Loa (eye worm)	hypothetical protein	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 %
Toxoplasma gondii	acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha	Acyl coenzyme A:cholesterol acyltransferase 1	545 aa	510 aa	24.1 %
Dictyostelium discoideum	diacylglycerol O-acyltransferase 1	Acyl coenzyme A:cholesterol acyltransferase 1	545 aa	547 aa	22.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Entamoeba histolytica	vacuolar protein sorting 26	0.0026	0.0316	0.5
Echinococcus multilocularis	membrane bound acyltransferase:hhat	0.0026	0.0316	0.0316
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0026	0.0316	0.0316
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.1372	0.1372
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0026	0.0316	0.5
Mycobacterium tuberculosis	Two component sensor histidine kinase PrrB	0.0116	0.4004	1
Leishmania major	glycerol uptake protein, putative	0.0026	0.0316	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0052	0.1372	0.1372
Leishmania major	glycerol uptake protein, putative	0.0026	0.0316	1
Echinococcus granulosus	protein cysteine N palmitoyltransferase	0.0026	0.0316	0.0316
Brugia malayi	diacylglycerol acyltransferase	0.0026	0.0316	0.0663
Toxoplasma gondii	hypothetical protein	0.0026	0.0316	0.5
Chlamydia trachomatis	two component regulatory system sensor histidine kinase	0.0134	0.4737	0.5
Leishmania major	glycerol uptake protein, putative	0.0026	0.0316	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0316	0.0316
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0026	0.0316	0.5
Brugia malayi	Hhat protein	0.0026	0.0316	0.0663
Mycobacterium leprae	Probable two component sensor kinase MprB	0.0021	0.0137	0.0342
Mycobacterium ulcerans	two component system membrane associated sensor kinase	0.0116	0.4004	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0036	0.0719	0.0719
Leishmania major	glycerol uptake protein, putative	0.0026	0.0316	1
Entamoeba histolytica	hypothetical protein, conserved	0.0026	0.0316	0.5
Brugia malayi	MH2 domain containing protein	0.0135	0.4761	1
Echinococcus granulosus	Membrane bound O acyl transferase MBOAT	0.0026	0.0316	0.0316
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0026	0.0316	0.0316
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0026	0.0316	0.0316
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0026	0.0316	0.5
Schistosoma mansoni	hypothetical protein	0.0036	0.0719	0.0719
Brugia malayi	MBOAT family protein	0.0026	0.0316	0.0663
Wolbachia endosymbiont of Brugia malayi	signal transduction histidine kinase and receiver	0.0028	0.0393	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0052	0.1372	0.2882
Trichomonas vaginalis	conserved hypothetical protein	0.0026	0.0316	0.8043
Echinococcus multilocularis	Membrane bound O acyl transferase, MBOAT	0.0026	0.0316	0.0316
Brugia malayi	Latrophilin receptor protein 2	0.0036	0.0719	0.151
Brugia malayi	MBOAT family protein	0.0026	0.0316	0.0663
Brugia malayi	MBOAT family protein	0.0026	0.0316	0.0663
Trypanosoma brucei	glycerol uptake protein, putative	0.0026	0.0316	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0113	0.3855	0.8098
Trypanosoma cruzi	GUP1, putative	0.0026	0.0316	1
Trypanosoma cruzi	GUP1, putative	0.0026	0.0316	1
Echinococcus granulosus	geminin	0.0192	0.7065	0.7065
Trichomonas vaginalis	receptor histidine kinase, putative	0.0028	0.0393	1
Schistosoma mansoni	hypothetical protein	0.0036	0.0719	0.0719
Brugia malayi	MBOAT family protein	0.0026	0.0316	0.0663
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0026	0.0316	0.0316
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0026	0.0316	0.0316
Trichomonas vaginalis	two component sensor and regulator histidine kinase bacteria, putative	0.0028	0.0393	1
Trichomonas vaginalis	sensory transduction histidine kinase bacterial, putative	0.0028	0.0393	1
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0026	0.0316	0.0316
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0316	0.0316
Trichomonas vaginalis	sensor histidine kinase, putative	0.0028	0.0393	1
Entamoeba histolytica	hypothetical protein	0.0026	0.0316	0.5
Mycobacterium ulcerans	two component sensor histidine kinase PrrB	0.0116	0.4004	1
Treponema pallidum	alginate O-acetylation protein (algI)	0.0026	0.0316	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.1372	0.1372
Trypanosoma cruzi	glycerol uptake protein, putative	0.0026	0.0316	1
Echinococcus granulosus	GPCR family 2	0.0036	0.0719	0.0719
Onchocerca volvulus		0.0026	0.0316	1
Echinococcus multilocularis	lysophospholipid acyltransferase 7	0.0026	0.0316	0.0316
Echinococcus granulosus	diacylglycerol O acyltransferase 1	0.0026	0.0316	0.0316
Echinococcus granulosus	lysophospholipid acyltransferase 7	0.0026	0.0316	0.0316
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0026	0.0316	0.0316
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.1372	0.1372
Brugia malayi	MBOAT family protein	0.0026	0.0316	0.0663
Echinococcus multilocularis	GPCR, family 2	0.0036	0.0719	0.0719
Leishmania major	hypothetical protein, conserved	0.0026	0.0316	1
Loa Loa (eye worm)	membrane bound O-acyltransferase domain containing 1	0.0026	0.0316	0.0316
Loa Loa (eye worm)	hhat protein	0.0026	0.0316	0.0316
Echinococcus multilocularis	protein cysteine N palmitoyltransferase	0.0026	0.0316	0.0316
Schistosoma mansoni	hypothetical protein	0.0026	0.0316	0.0316
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0026	0.0316	0.0316
Trichomonas vaginalis	conserved hypothetical protein	0.0026	0.0316	0.8043
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0036	0.0719	0.0719
Mycobacterium leprae	PUTATIVE TWO COMPONENT SENSOR HISTIDINE KINASE SENX3	0.0021	0.0137	0.0342
Schistosoma mansoni	hypothetical protein	0.0192	0.7065	0.7065
Schistosoma mansoni	leukocyte receptor cluster (lrc) member 4 protein	0.0026	0.0316	0.0316
Trypanosoma brucei	glycerol uptake protein, putative	0.0026	0.0316	0.5
Loa Loa (eye worm)	diacylglycerol acyltransferase	0.0026	0.0316	0.0316
Loa Loa (eye worm)	MBOAT family protein	0.0026	0.0316	0.0316
Loa Loa (eye worm)	MBOAT family protein	0.0026	0.0316	0.0316
Trichomonas vaginalis	conserved hypothetical protein	0.0026	0.0316	0.8043
Trichomonas vaginalis	sensory transduction histidine kinase, putative	0.0028	0.0393	1
Loa Loa (eye worm)	hypothetical protein	0.0077	0.2404	0.2404
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0316	0.0316
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0719	0.0719
Loa Loa (eye worm)	hypothetical protein	0.0113	0.3855	0.3855
Loa Loa (eye worm)	hhat protein	0.0026	0.0316	0.0316
Loa Loa (eye worm)	hypothetical protein	0.0264	1	1
Schistosoma mansoni	hypothetical protein	0.0036	0.0719	0.0719
Echinococcus multilocularis	diacylglycerol O acyltransferase 1	0.0026	0.0316	0.0316
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0036	0.0719	0.0719
Schistosoma mansoni	hypothetical protein	0.0077	0.2404	0.2404
Brugia malayi	latrophilin 2 splice variant baaae	0.0077	0.2404	0.5049
Trypanosoma cruzi	glycerol uptake protein, putative	0.0026	0.0316	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0113	0.3855	0.8098
Trichomonas vaginalis	receptor histidine kinase, putative	0.0028	0.0393	1
Plasmodium falciparum	diacylglycerol O-acyltransferase	0.0026	0.0316	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.1372	0.1372
Loa Loa (eye worm)	transcription factor SMAD2	0.0135	0.4761	0.4761
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0113	0.3855	0.3855
Trichomonas vaginalis	sensory transduction histidine kinase bacterial, putative	0.0028	0.0393	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.1372	0.1372
Leishmania major	glycerol uptake protein, putative	0.0026	0.0316	1
Schistosoma mansoni	membrane-bound acyltransferase/hhat	0.0026	0.0316	0.0316
Echinococcus granulosus	membrane bound acyltransferase:hhat	0.0026	0.0316	0.0316
Schistosoma mansoni	hypothetical protein	0.0192	0.7065	0.7065
Schistosoma mansoni	sterol O-acyltransferase 1	0.0264	1	1
Loa Loa (eye worm)	MBOAT family protein	0.0026	0.0316	0.0316
Loa Loa (eye worm)	hypothetical protein	0.0238	0.8952	0.8952
Schistosoma mansoni	zinc finger protein	0.0026	0.0316	0.0316
Schistosoma mansoni	diacylglycerol O-acyltransferase 1	0.0026	0.0316	0.0316
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0026	0.0316	0.0316
Loa Loa (eye worm)	MH2 domain-containing protein	0.0135	0.4761	0.4761
Mycobacterium leprae	TWO COMPONENT SENSOR HISTIDINE KINASE PRRB	0.0116	0.4004	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0036	0.0719	0.151
Echinococcus multilocularis	geminin	0.0192	0.7065	0.7065
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0036	0.0719	0.0719
Toxoplasma gondii	acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha	0.0026	0.0316	0.5
Trypanosoma cruzi	glycerol uptake protein, putative	0.0026	0.0316	1
Trichomonas vaginalis	transmembrane protein nessy, putative	0.0026	0.0316	0.8043
Trichomonas vaginalis	porcupine, putative	0.0026	0.0316	0.8043
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.1372	0.1372
Toxoplasma gondii	acyl-CoA:diacylglycerol acyltransferase 1-related enzyme	0.0026	0.0316	0.5
Echinococcus multilocularis	sterol O acyltransferase 1	0.0264	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.1372	0.1372
Schistosoma mansoni	hypothetical protein	0.0036	0.0719	0.0719
Plasmodium vivax	diacylglycerol O-acyltransferase, putative	0.0026	0.0316	0.5
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0036	0.0719	0.0719

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.2 uM	Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)	ChEMBL.	No reference
IC50 (binding)	= 1.2 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 150553