TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 578.729 | Formula: C29H38N8O3S
H donors: 3 H acceptors: 5 LogP: 4.99 Rotable bonds: 17
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)OC)SCCCCCN(C(=O)NC(C)C)CCc1nnn[nH]1
InChi: 1S/C29H38N8O3S/c1-20(2)30-29(38)37(18-16-25-33-35-36-34-25)17-6-5-7-19-41-28-31-26(21-8-12-23(39-3)13-9-21)27(32-28)22-10-14-24(40-4)15-11-22/h8-15,20H,5-7,16-19H2,1-4H3,(H,30,38)(H,31,32)(H,33,34,35,36)
InChiKey: XUUTYZYXTFWOAX-UHFFFAOYSA-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
Mus musculus	sterol O-acyltransferase 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	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
Echinococcus multilocularis	sterol O acyltransferase 1	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
Schistosoma japonicum	ko:K00637 sterol O-acyltransferase [EC2.3.1.26], putative	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
Toxoplasma gondii	acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha	sterol O-acyltransferase 1	540 aa	509 aa	24.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0008	0.0008
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0094	0.0065	0.0065
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0094	0.0065	0.0065
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0026	0.0008	0.0008
Schistosoma mansoni	lamin	0.0026	0.0008	0.0008
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0018	0.0001	0.0001
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0094	0.0065	0.0065
Brugia malayi	hypothetical protein	0.0214	0.0167	0.0167
Brugia malayi	diacylglycerol acyltransferase	0.0026	0.0008	0.0008
Trypanosoma cruzi	Nicastrin, putative	0.0109	0.0079	0.0199
Trichomonas vaginalis	Clan AD, family A22, presenilin-like aspartic peptidase	0.061	0.0504	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0008	0.0008
Trypanosoma brucei	glycerol uptake protein, putative	0.0026	0.0008	0.0017
Brugia malayi	exodeoxyribonuclease III family protein	0.0018	0.0001	0.0001
Echinococcus granulosus	lysophospholipid acyltransferase 7	0.0026	0.0008	0.0008
Leishmania major	presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative	0.061	0.0504	1
Schistosoma mansoni	diacylglycerol O-acyltransferase 1	0.0026	0.0008	0.0008
Trichomonas vaginalis	Nicastrin precursor, putative	0.0297	0.0238	0.4717
Trichomonas vaginalis	conserved hypothetical protein	0.0026	0.0008	0.0129
Onchocerca volvulus		0.0026	0.0008	1
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0036	0.0016	0.0302
Loa Loa (eye worm)	hhat protein	0.0026	0.0008	0.0008
Loa Loa (eye worm)	gamma-secretase subunit aph-1	1.1786	1	1
Loa Loa (eye worm)	hypothetical protein	0.0264	0.021	0.021
Echinococcus granulosus	Nicastrin	0.0297	0.0238	0.0238
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0094	0.0065	0.0065
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0026	0.0008	0.0129
Schistosoma mansoni	hypothetical protein	0.0164	0.0125	0.0125
Brugia malayi	Hhat protein	0.0026	0.0008	0.0008
Loa Loa (eye worm)	diacylglycerol acyltransferase	0.0026	0.0008	0.0008
Trichomonas vaginalis	conserved hypothetical protein	0.0026	0.0008	0.0129
Trypanosoma brucei	presenilin-like aspartic peptidase, putative	0.061	0.0504	0.1293
Brugia malayi	Presenilin spe-4	0.0214	0.0167	0.0167
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0008	0.0008
Brugia malayi	Presenilin-like protein At2g29900	0.0214	0.0167	0.0167
Trypanosoma cruzi	GUP1, putative	0.0026	0.0008	0.0017
Schistosoma mansoni	hypothetical protein	0.0036	0.0016	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0008	0.0008
Trypanosoma cruzi	Nicastrin, putative	0.0109	0.0079	0.0199
Trypanosoma brucei	Aph-1 protein, putative	0.4593	0.3888	1
Echinococcus multilocularis	Nicastrin	0.0297	0.0238	0.0238
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0026	0.0008	0.0129
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0026	0.0008	0.0008
Schistosoma mansoni	sterol O-acyltransferase 1	0.0264	0.021	0.021
Brugia malayi	MBOAT family protein	0.0026	0.0008	0.0008
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0094	0.0065	0.0065
Loa Loa (eye worm)	MBOAT family protein	0.0026	0.0008	0.0008
Echinococcus multilocularis	protein cysteine N palmitoyltransferase	0.0026	0.0008	0.0008
Echinococcus multilocularis	geminin	0.0164	0.0125	0.0125
Entamoeba histolytica	hypothetical protein	0.0026	0.0008	0.0129
Trichomonas vaginalis	Clan AD, family A22, presenilin-like aspartic peptidase	0.061	0.0504	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0008	0.0008
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0016	0.0016
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0094	0.0065	0.0065
Plasmodium falciparum	diacylglycerol O-acyltransferase	0.0026	0.0008	1
Brugia malayi	MBOAT family protein	0.0026	0.0008	0.0008
Leishmania major	glycerol uptake protein, putative	0.0026	0.0008	0.0129
Echinococcus granulosus	geminin	0.0164	0.0125	0.0125
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0026	0.0008	0.0008
Loa Loa (eye worm)	hypothetical protein	0.0238	0.0188	0.0188
Echinococcus granulosus	protein cysteine N palmitoyltransferase	0.0026	0.0008	0.0008
Echinococcus granulosus	lamin dm0	0.0026	0.0008	0.0008
Echinococcus multilocularis	presenilin enhancer 2	0.0572	0.0472	0.0472
Schistosoma mansoni	gamma-secretase subunit aph-1	1.1786	1	1
Entamoeba histolytica	hypothetical protein, conserved	0.0026	0.0008	0.0129
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0018	0.0001	0.0001
Echinococcus granulosus	intermediate filament protein	0.0026	0.0008	0.0008
Leishmania major	glycerol uptake protein, putative	0.0026	0.0008	0.0129
Schistosoma mansoni	hypothetical protein	0.0164	0.0125	0.0125
Loa Loa (eye worm)	MBOAT family protein	0.0026	0.0008	0.0008
Trypanosoma cruzi	Aph-1 protein, putative	0.4593	0.3888	1
Echinococcus granulosus	lamin	0.0026	0.0008	0.0008
Trypanosoma cruzi	presenilin-like aspartic peptidase, putative	0.061	0.0504	0.1293
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0026	0.0008	0.0008
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.0031	0.0031
Schistosoma mansoni	hypothetical protein	0.0026	0.0008	0.0008
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0792	0.0658	0.0658
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0094	0.0065	0.0065
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0036	0.0016	0.0302
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0008	0.0008
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.0016	0.0039
Schistosoma mansoni	lamin	0.0026	0.0008	0.0008
Brugia malayi	Inositol-1	0.0036	0.0016	0.0016
Brugia malayi	gamma-secretase subunit pen-2	0.0572	0.0472	0.0472
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.0016	0.0302
Echinococcus multilocularis	presenilin	0.061	0.0504	0.0504
Leishmania major	hypothetical protein, conserved	0.0026	0.0008	0.0129
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0008	0.0008
Trichomonas vaginalis	porcupine, putative	0.0026	0.0008	0.0129
Leishmania major	glycerol uptake protein, putative	0.0026	0.0008	0.0129
Trypanosoma cruzi	glycerol uptake protein, putative	0.0026	0.0008	0.0017
Echinococcus granulosus	presenilin	0.061	0.0504	0.0504
Brugia malayi	hypothetical protein	0.0214	0.0167	0.0167
Toxoplasma gondii	hypothetical protein	0.0214	0.0167	1
Schistosoma mansoni	inositol monophosphatase	0.0036	0.0016	0.0016
Trypanosoma brucei	Presenilin enhancer-2 subunit of gamma secretase, putative	0.0172	0.0132	0.0337
Echinococcus multilocularis	membrane bound acyltransferase:hhat	0.0026	0.0008	0.0008
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0094	0.0065	0.0065
Toxoplasma gondii	hypothetical protein	0.0172	0.0132	0.7884
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0026	0.0008	0.0008
Schistosoma mansoni	hypothetical protein	0.0297	0.0238	0.0238
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0026	0.0008	0.0129
Echinococcus multilocularis	gamma secretase subunit aph 1	1.1786	1	1
Echinococcus granulosus	presenilin enhancer 2	0.0572	0.0472	0.0472
Echinococcus multilocularis	lamin	0.0026	0.0008	0.0008
Trichomonas vaginalis	Clan AD, family A22, presenilin-like aspartic peptidase	0.061	0.0504	1
Schistosoma mansoni	subfamily A22A unassigned peptidase (A22 family)	0.061	0.0504	0.0504
Loa Loa (eye worm)	membrane bound O-acyltransferase domain containing 1	0.0026	0.0008	0.0008
Trypanosoma cruzi	Aph-1 protein, putative	0.4593	0.3888	1
Brugia malayi	hypothetical protein	0.0297	0.0238	0.0238
Schistosoma mansoni	inositol monophosphatase	0.0036	0.0016	0.0016
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0036	0.0016	0.0302
Brugia malayi	hypothetical protein	0.0297	0.0238	0.0238
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0036	0.0016	1
Trypanosoma brucei	glycerol uptake protein, putative	0.0026	0.0008	0.0017
Echinococcus granulosus	diacylglycerol O acyltransferase 1	0.0026	0.0008	0.0008
Echinococcus multilocularis	inositol monophosphatase 1	0.0036	0.0016	0.0016
Schistosoma mansoni	leukocyte receptor cluster (lrc) member 4 protein	0.0026	0.0008	0.0008
Plasmodium vivax	diacylglycerol O-acyltransferase, putative	0.0026	0.0008	1
Schistosoma mansoni	ap endonuclease	0.0018	0.0001	0.0001
Schistosoma mansoni	zinc finger protein	0.0026	0.0008	0.0008
Toxoplasma gondii	hypothetical protein	0.0026	0.0008	0.0389
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0008	0.0008
Brugia malayi	MBOAT family protein	0.0026	0.0008	0.0008
Trichomonas vaginalis	conserved hypothetical protein	0.0026	0.0008	0.0129
Schistosoma mansoni	membrane-bound acyltransferase/hhat	0.0026	0.0008	0.0008
Leishmania major	hypothetical protein, conserved	0.0172	0.0132	0.2604
Schistosoma mansoni	ap endonuclease	0.0018	0.0001	0.0001
Echinococcus multilocularis	lysophospholipid acyltransferase 7	0.0026	0.0008	0.0008
Loa Loa (eye worm)	hhat protein	0.0026	0.0008	0.0008
Leishmania major	glycerol uptake protein, putative	0.0026	0.0008	0.0129
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0026	0.0008	0.0008
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0016	0.0016
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0032	0.0013	0.5
Brugia malayi	MBOAT family protein	0.0026	0.0008	0.0008
Echinococcus multilocularis	sterol O acyltransferase 1	0.0264	0.021	0.021
Echinococcus multilocularis	lamin dm0	0.0026	0.0008	0.0008
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.0016	0.0039
Brugia malayi	Presenilin spe-4	0.0214	0.0167	0.0167
Loa Loa (eye worm)	hypothetical protein	0.0297	0.0238	0.0238
Trichomonas vaginalis	inositol monophosphatase, putative	0.0036	0.0016	0.0302
Echinococcus granulosus	gamma secretase subunit aph 1	1.1786	1	1
Trypanosoma cruzi	presenilin-like aspartic peptidase, putative	0.061	0.0504	0.1293
Echinococcus granulosus	sterol O acyltransferase 1	0.0264	0.021	0.021
Trichomonas vaginalis	transmembrane protein nessy, putative	0.0026	0.0008	0.0129
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0026	0.0008	0.0008
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0026	0.0008	0.0008
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.0031	0.0031
Brugia malayi	Presenilin spe-4	0.0214	0.0167	0.0167
Trypanosoma cruzi	GUP1, putative	0.0026	0.0008	0.0017
Toxoplasma gondii	acyl-CoA:diacylglycerol acyltransferase 1-related enzyme	0.0026	0.0008	0.0389
Brugia malayi	MBOAT family protein	0.0026	0.0008	0.0008
Trichomonas vaginalis	Nicastrin precursor, putative	0.0297	0.0238	0.4717
Loa Loa (eye worm)	inositol-1	0.0036	0.0016	0.0016
Trypanosoma cruzi	glycerol uptake protein, putative	0.0026	0.0008	0.0017
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0008	0.0008
Echinococcus granulosus	nicalin	0.0109	0.0079	0.0079
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.0016	0.0039
Brugia malayi	Presenilin family protein	0.061	0.0504	0.0504
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0031	0.0031
Trypanosoma cruzi	glycerol uptake protein, putative	0.0026	0.0008	0.0017
Echinococcus granulosus	inositol monophosphatase 1	0.0036	0.0016	0.0016
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0036	0.0016	1
Entamoeba histolytica	hypothetical protein	0.0109	0.0079	0.1539
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0094	0.0065	0.0065
Echinococcus multilocularis	diacylglycerol O acyltransferase 1	0.0026	0.0008	0.0008
Leishmania major	glycerol uptake protein, putative	0.0026	0.0008	0.0129
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0032	0.0013	1
Trypanosoma brucei	Nicastrin, putative	0.0109	0.0079	0.0199
Echinococcus multilocularis	musashi	0.0026	0.0008	0.0008
Loa Loa (eye worm)	presenilin spe-4	0.0214	0.0167	0.0167
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0036	0.0016	0.0916
Loa Loa (eye worm)	gamma-secretase subunit pen-2	0.0572	0.0472	0.0472
Onchocerca volvulus		0.0026	0.0008	1
Loa Loa (eye worm)	MBOAT family protein	0.0026	0.0008	0.0008
Brugia malayi	intermediate filament protein	0.0026	0.0008	0.0008
Echinococcus granulosus	Membrane bound O acyl transferase MBOAT	0.0026	0.0008	0.0008
Echinococcus multilocularis	Nicastrin	0.0297	0.0238	0.0238
Echinococcus multilocularis	nicalin	0.0109	0.0079	0.0079
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0026	0.0008	0.0008
Toxoplasma gondii	acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha	0.0026	0.0008	0.0389
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0018	0.0001	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.0031	0.0031
Entamoeba histolytica	vacuolar protein sorting 26	0.0026	0.0008	0.0129
Brugia malayi	hypothetical protein	0.0214	0.0167	0.0167
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0018	0.0001	0.0001
Echinococcus multilocularis	Membrane bound O acyl transferase, MBOAT	0.0026	0.0008	0.0008
Treponema pallidum	alginate O-acetylation protein (algI)	0.0026	0.0008	1
Entamoeba histolytica	presenilin 1 peptidase, putative	0.061	0.0504	1
Echinococcus granulosus	membrane bound acyltransferase:hhat	0.0026	0.0008	0.0008

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	uM	Compound was tested for in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes; ND means not determined	ChEMBL.	No reference
IC50 (binding)	0 uM	Compound was tested for in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes; ND means not determined	ChEMBL.	No reference
IC50 (binding)	= 5.5 uM	Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture	ChEMBL.	No reference
IC50 (binding)	= 5.5 uM	Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture	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

ChEMBL: CHEMBL301924

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 71218