TDR Targets

Basic information

Technical information

TDR Targets ID: 1029861
Name: N-(1-butyl-4,6-dimethyl-2,3-dihydroindol-7-yl )-2,2-dimethylpropanamide
MW: 302.454 | Formula: C19H30N2O
H donors: 1 H acceptors: 1 LogP: 4.64 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCCCN1CCc2c1c(NC(=O)C(C)(C)C)c(cc2C)C
InChi: 1S/C19H30N2O/c1-7-8-10-21-11-9-15-13(2)12-14(3)16(17(15)21)20-18(22)19(4,5)6/h12H,7-11H2,1-6H3,(H,20,22)
InChiKey: BBUNNFHTQVITDA-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

N-(1-butyl-4,6-dimethyl-indolin-7-yl)-2,2-dimethyl-propanamide
N-(1-butyl-4,6-dimethyl-7-indolinyl)-2,2-dimethylpropanamide
N-(1-butyl-4,6-dimethyl-indolin-7-yl)-2,2-dimethyl-propionamide
N-(1-butyl-4,6-dimethyl-2,3-dihydroindol-7-yl)-2,2-dimethyl-propanamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Oryctolagus cuniculus	Acyl-CoA:cholesterol acyltransferase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	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
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
Schistosoma mansoni	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
Dictyostelium discoideum	diacylglycerol O-acyltransferase 1	Acyl-CoA:cholesterol acyltransferase	305 aa	278 aa	21.9 %
Neospora caninum	sterol O-acyltransferase, putative	Acyl-CoA:cholesterol acyltransferase	305 aa	258 aa	20.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0019	0.0079	0.0079
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0025	0.0328	0.025
Brugia malayi	intermediate filament protein	0.0027	0.0415	0.0268
Echinococcus multilocularis	musashi	0.0027	0.0415	0.0339
Schistosoma mansoni	diacylglycerol O-acyltransferase 1	0.0026	0.0353	0.0353
Schistosoma mansoni	zinc finger protein	0.0026	0.0353	0.0353
Loa Loa (eye worm)	hypothetical protein	0.0045	0.115	0.1079
Schistosoma mansoni	hypothetical protein	0.0026	0.0353	0.0353
Echinococcus granulosus	zinc finger protein	0.0022	0.0193	0.0115
Loa Loa (eye worm)	hhat protein	0.0026	0.0353	0.0275
Trypanosoma cruzi	GUP1, putative	0.0026	0.0353	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0415	0.0339
Trichomonas vaginalis	porcupine, putative	0.0026	0.0353	0.5
Echinococcus granulosus	fetal alzheimer antigen falz	0.0025	0.0328	0.025
Trypanosoma cruzi	glycerol uptake protein, putative	0.0026	0.0353	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0019	0.0079	0.0079
Echinococcus granulosus	protein cysteine N palmitoyltransferase	0.0026	0.0353	0.0275
Echinococcus multilocularis	zinc finger protein	0.0022	0.0193	0.0115
Onchocerca volvulus		0.0027	0.0415	1
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0019	0.0079	0.0079
Schistosoma mansoni	sterol O-acyltransferase 1	0.0264	1	1
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0026	0.0353	0.5
Leishmania major	hypothetical protein, conserved	0.0026	0.0353	1
Loa Loa (eye worm)	diacylglycerol acyltransferase	0.0026	0.0353	0.0275
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.1186	0.1116
Loa Loa (eye worm)	MBOAT family protein	0.0026	0.0353	0.0275
Schistosoma mansoni	intermediate filament proteins	0.0027	0.0415	0.0415
Echinococcus granulosus	Membrane bound O acyl transferase MBOAT	0.0026	0.0353	0.0275
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0026	0.0353	0.0353
Leishmania major	glycerol uptake protein, putative	0.0026	0.0353	1
Toxoplasma gondii	acyl-CoA:diacylglycerol acyltransferase 1-related enzyme	0.0026	0.0353	0.5
Trypanosoma brucei	glycerol uptake protein, putative	0.0026	0.0353	1
Loa Loa (eye worm)	hhat protein	0.0026	0.0353	0.0275
Trypanosoma cruzi	GUP1, putative	0.0026	0.0353	1
Echinococcus granulosus	lysophospholipid acyltransferase 7	0.0026	0.0353	0.0275
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0026	0.0353	0.5
Loa Loa (eye worm)	membrane bound O-acyltransferase domain containing 1	0.0026	0.0353	0.0275
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0026	0.0353	0.0275
Echinococcus granulosus	lamin	0.0027	0.0415	0.0339
Schistosoma mansoni	zinc finger protein	0.0022	0.0193	0.0193
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1237	0.1166
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0026	0.0353	0.0275
Loa Loa (eye worm)	hypothetical protein	0.0238	0.8956	0.8947
Echinococcus multilocularis	lamin	0.0027	0.0415	0.0339
Schistosoma mansoni	membrane-bound acyltransferase/hhat	0.0026	0.0353	0.0353
Treponema pallidum	alginate O-acetylation protein (algI)	0.0026	0.0353	0.5
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0067	0.2008	0.1944
Schistosoma mansoni	hypothetical protein	0.0023	0.0241	0.0241
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0415	0.0339
Loa Loa (eye worm)	bromodomain containing protein	0.002	0.0107	0.0028
Trichomonas vaginalis	conserved hypothetical protein	0.0026	0.0353	0.5
Echinococcus multilocularis	lysophospholipid acyltransferase 7	0.0026	0.0353	0.0275
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0353	0.0275
Toxoplasma gondii	acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha	0.0026	0.0353	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.1186	0.1116
Brugia malayi	Bromodomain containing protein	0.0084	0.2699	1
Echinococcus multilocularis	lamin dm0	0.0027	0.0415	0.0339
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0415	0.0339
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1186	0.1186
Echinococcus granulosus	lamin dm0	0.0027	0.0415	0.0339
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0025	0.0328	0.0328
Onchocerca volvulus		0.0027	0.0415	1
Trypanosoma cruzi	glycerol uptake protein, putative	0.0026	0.0353	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.004	0.0933	0.086
Entamoeba histolytica	hypothetical protein, conserved	0.0026	0.0353	0.5
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0026	0.0353	0.0275
Echinococcus multilocularis	protein cysteine N palmitoyltransferase	0.0026	0.0353	0.0275
Leishmania major	glycerol uptake protein, putative	0.0026	0.0353	1
Leishmania major	glycerol uptake protein, putative	0.0026	0.0353	1
Trichomonas vaginalis	conserved hypothetical protein	0.0026	0.0353	0.5
Schistosoma mansoni	lamin	0.0027	0.0415	0.0415
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0019	0.0079	0.0079
Brugia malayi	Bromodomain containing protein	0.0043	0.104	0.2929
Leishmania major	glycerol uptake protein, putative	0.0026	0.0353	1
Schistosoma mansoni	lamin	0.0027	0.0415	0.0415
Entamoeba histolytica	vacuolar protein sorting 26	0.0026	0.0353	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.1186	0.1116
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.1186	0.1116
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0415	0.0268
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0353	0.0275
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0026	0.0353	0.0275
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0026	0.0353	0.0353
Plasmodium falciparum	diacylglycerol O-acyltransferase	0.0026	0.0353	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0353	0.0275
Entamoeba histolytica	hypothetical protein	0.0026	0.0353	0.5
Plasmodium vivax	diacylglycerol O-acyltransferase, putative	0.0026	0.0353	0.5
Trypanosoma brucei	glycerol uptake protein, putative	0.0026	0.0353	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0067	0.2008	0.1944
Echinococcus multilocularis	sterol O acyltransferase 1	0.0264	1	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.004	0.0933	0.086
Echinococcus multilocularis	membrane bound acyltransferase:hhat	0.0026	0.0353	0.0275
Brugia malayi	PHD-finger family protein	0.0028	0.0435	0.0349
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1043	0.0972
Echinococcus granulosus	diacylglycerol O acyltransferase 1	0.0026	0.0353	0.0275
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0026	0.0353	0.0353
Schistosoma mansoni	bromodomain containing protein	0.0071	0.2169	0.2169
Echinococcus granulosus	intermediate filament protein	0.0027	0.0415	0.0339
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.1186	0.3553
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1186	0.1186
Loa Loa (eye worm)	hypothetical protein	0.0264	1	1
Loa Loa (eye worm)	MBOAT family protein	0.0026	0.0353	0.0275
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0026	0.0353	0.5
Leishmania major	glycerol uptake protein, putative	0.0026	0.0353	1
Toxoplasma gondii	hypothetical protein	0.0026	0.0353	0.5
Loa Loa (eye worm)	hypothetical protein	0.0079	0.2506	0.2446
Trichomonas vaginalis	transmembrane protein nessy, putative	0.0026	0.0353	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0026	0.0353	0.5
Echinococcus multilocularis	diacylglycerol O acyltransferase 1	0.0026	0.0353	0.0275
Loa Loa (eye worm)	MBOAT family protein	0.0026	0.0353	0.0275
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0026	0.0353	0.0275
Echinococcus granulosus	membrane bound acyltransferase:hhat	0.0026	0.0353	0.0275
Echinococcus multilocularis	Membrane bound O acyl transferase, MBOAT	0.0026	0.0353	0.0275
Loa Loa (eye worm)	PHD-finger family protein	0.0023	0.0241	0.0163
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1186	0.1186
Schistosoma mansoni	leukocyte receptor cluster (lrc) member 4 protein	0.0026	0.0353	0.0353
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.1186	0.1116
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0026	0.0353	0.0275
Trypanosoma cruzi	glycerol uptake protein, putative	0.0026	0.0353	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0395	0.0318

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.22 uM	Inhibition of ACAT in Japanese White rabbit liver microsomes	ChEMBL.	19608421
IC50 (functional)	= 1.1 uM	Anti-foam cell formation activity in human THP1 cells assessed as inhibition of esterified cholesterol accumulation after 24 hrs in presence of Japanese white rabbit high-cholesterol serum	ChEMBL.	19608421

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	19608421

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: CHEMBL538381

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1029861