TDR Targets

Basic information

Technical information

TDR Targets ID: 63655
Name: 1-[[1-(4-aminophenyl)cyclopentyl]methyl]-3-[2 ,6-di(propan-2-yl)phenyl]urea
MW: 393.565 | Formula: C25H35N3O
H donors: 3 H acceptors: 1 LogP: 5.83 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CC(c1cccc(c1NC(=O)NCC1(CCCC1)c1ccc(cc1)N)C(C)C)C
InChi: 1S/C25H35N3O/c1-17(2)21-8-7-9-22(18(3)4)23(21)28-24(29)27-16-25(14-5-6-15-25)19-10-12-20(26)13-11-19/h7-13,17-18H,5-6,14-16,26H2,1-4H3,(H2,27,28,29)
InChiKey: LPATYTQUGBMLKS-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

1-[[1-(4-aminophenyl)cyclopentyl]methyl]-3-(2,6-diisopropylphenyl)urea

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
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
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
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
Toxoplasma gondii	isocitrate dehydrogenase	0.0034	0.0244	0.0466
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0506	0.1114
Plasmodium falciparum	ataxin-2 like protein, putative	0.0055	0.0507	1
Loa Loa (eye worm)	diacylglycerol acyltransferase	0.0026	0.0133	0.0379
Brugia malayi	diacylglycerol acyltransferase	0.0026	0.0133	0.0379
Loa Loa (eye worm)	MBOAT family protein	0.0026	0.0133	0.0379
Schistosoma mansoni	hypothetical protein	0.0031	0.0199	0.0439
Brugia malayi	isocitrate dehydrogenase	0.0034	0.0244	0.0697
Echinococcus multilocularis	Membrane bound O acyl transferase, MBOAT	0.0026	0.0133	0.0133
Brugia malayi	Isocitrate dehydrogenase	0.0034	0.0244	0.0697
Trypanosoma brucei	PAB1-binding protein , putative	0.0055	0.0507	1
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0026	0.0133	0.0133
Schistosoma mansoni	hypothetical protein	0.0031	0.0199	0.0439
Loa Loa (eye worm)	hypothetical protein	0.0067	0.066	0.1885
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0133	0.0379
Loa Loa (eye worm)	hhat protein	0.0026	0.0133	0.0379
Trichomonas vaginalis	porcupine, putative	0.0026	0.0133	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0067	0.066	0.1885
Echinococcus multilocularis	isocitrate dehydrogenase	0.0034	0.0244	0.0244
Loa Loa (eye worm)	membrane bound O-acyltransferase domain containing 1	0.0026	0.0133	0.0379
Entamoeba histolytica	hypothetical protein	0.0078	0.0808	1
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0034	0.0244	0.0538
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0506	0.1114
Brugia malayi	MBOAT family protein	0.0026	0.0133	0.0379
Trichomonas vaginalis	conserved hypothetical protein	0.0026	0.0133	0.5
Echinococcus granulosus	diacylglycerol O acyltransferase 1	0.0026	0.0133	0.0293
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0506	0.0506
Loa Loa (eye worm)	MBOAT family protein	0.0026	0.0133	0.0379
Brugia malayi	MH2 domain containing protein	0.0117	0.1304	0.3725
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0034	0.0244	0.2974
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0034	0.0244	0.0244
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0034	0.0244	0.0538
Schistosoma mansoni	hypothetical protein	0.0067	0.066	0.1454
Echinococcus granulosus	protein cysteine N palmitoyltransferase	0.0026	0.0133	0.0293
Echinococcus multilocularis	protein cysteine N palmitoyltransferase	0.0026	0.0133	0.0133
Brugia malayi	hypothetical protein	0.0035	0.0257	0.0735
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0098	0.1056	0.3018
Brugia malayi	MBOAT family protein	0.0026	0.0133	0.0379
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0026	0.0133	0.0293
Echinococcus multilocularis	lysophospholipid acyltransferase 7	0.0026	0.0133	0.0133
Entamoeba histolytica	hypothetical protein	0.0078	0.0808	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0055	0.0507	0.1568
Brugia malayi	MBOAT family protein	0.0026	0.0133	0.0379
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0506	0.1114
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0098	0.1056	0.3018
Echinococcus granulosus	lysophospholipid acyltransferase 7	0.0026	0.0133	0.0293
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0025	0.0119	0.0261
Schistosoma mansoni	hypothetical protein	0.037	0.4537	1
Onchocerca volvulus		0.0289	0.3501	1
Brugia malayi	Latrophilin receptor protein 2	0.0031	0.0199	0.057
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0031	0.0199	0.0199
Echinococcus multilocularis	geminin	0.037	0.4537	0.4537
Echinococcus granulosus	geminin	0.037	0.4537	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0078	0.0808	0.1781
Loa Loa (eye worm)	MH2 domain-containing protein	0.0117	0.1304	0.3725
Brugia malayi	MBOAT family protein	0.0026	0.0133	0.0379
Entamoeba histolytica	hypothetical protein	0.0078	0.0808	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0506	0.1444
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0034	0.0244	0.0244
Schistosoma mansoni	leukocyte receptor cluster (lrc) member 4 protein	0.0026	0.0133	0.0293
Echinococcus multilocularis	GPCR, family 2	0.0031	0.0199	0.0199
Schistosoma mansoni	hypothetical protein	0.0031	0.0199	0.0439
Loa Loa (eye worm)	MBOAT family protein	0.0026	0.0133	0.0379
Loa Loa (eye worm)	hypothetical protein	0.0098	0.1056	0.3018
Loa Loa (eye worm)	hhat protein	0.0026	0.0133	0.0379
Plasmodium falciparum	ataxin-2 like protein, putative	0.0055	0.0507	1
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0026	0.0133	0.0133
Trichomonas vaginalis	conserved hypothetical protein	0.0026	0.0133	0.5
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0034	0.0244	0.2974
Toxoplasma gondii	1,3-beta-glucan synthase component protein	0.0212	0.252	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0133	0.0379
Echinococcus granulosus	membrane bound acyltransferase:hhat	0.0026	0.0133	0.0293
Treponema pallidum	alginate O-acetylation protein (algI)	0.0026	0.0133	0.5
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0031	0.0199	0.0439
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0031	0.0199	0.0199
Schistosoma mansoni	membrane-bound acyltransferase/hhat	0.0026	0.0133	0.0293
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0026	0.0133	0.0293
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0034	0.0244	0.0244
Onchocerca volvulus		0.0026	0.0133	0.0379
Loa Loa (eye worm)	hypothetical protein	0.0238	0.2853	0.8149
Schistosoma mansoni	hypothetical protein	0.0031	0.0199	0.0439
Schistosoma mansoni	hypothetical protein	0.0078	0.0808	0.1781
Plasmodium vivax	ataxin-2 like protein, putative	0.0055	0.0507	1
Brugia malayi	Hhat protein	0.0026	0.0133	0.0379
Brugia malayi	hypothetical protein	0.0055	0.0507	0.1448
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0034	0.0244	0.0697
Echinococcus multilocularis	membrane bound acyltransferase:hhat	0.0026	0.0133	0.0133
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0031	0.0199	0.0439
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0031	0.0199	0.057
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0034	0.0244	0.2974
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0026	0.0133	0.0293
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0506	0.1114
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0506	0.0506
Echinococcus multilocularis	sterol O acyltransferase 1	0.0264	0.3183	0.3183
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0034	0.0244	0.2974
Trichomonas vaginalis	conserved hypothetical protein	0.0026	0.0133	0.5
Brugia malayi	hypothetical protein	0.0078	0.0808	0.2308
Loa Loa (eye worm)	transcription factor SMAD2	0.0117	0.1304	0.3725
Trichomonas vaginalis	transmembrane protein nessy, putative	0.0026	0.0133	0.5
Schistosoma mansoni	diacylglycerol O-acyltransferase 1	0.0026	0.0133	0.0293
Entamoeba histolytica	hypothetical protein	0.0078	0.0808	1
Loa Loa (eye worm)	hypothetical protein	0.0264	0.3183	0.9092
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0026	0.0133	0.0133
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0026	0.0133	0.0293
Leishmania major	hypothetical protein, conserved	0.0055	0.0507	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0506	0.1114
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0034	0.0244	0.5
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0026	0.0133	0.0293
Schistosoma mansoni	sterol O-acyltransferase 1	0.0264	0.3183	0.7015
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0133	0.0379
Echinococcus granulosus	sterol O acyltransferase 1	0.0264	0.3183	0.7015
Schistosoma mansoni	hypothetical protein	0.0025	0.0119	0.0261
Schistosoma mansoni	hypothetical protein	0.037	0.4537	1
Echinococcus granulosus	Membrane bound O acyl transferase MBOAT	0.0026	0.0133	0.0293
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0034	0.0244	0.0244
Loa Loa (eye worm)	pax transcription factor protein 2	0.0289	0.3501	1
Schistosoma mansoni	zinc finger protein	0.0026	0.0133	0.0293
Schistosoma mansoni	transcription factor LCR-F1	0.0078	0.0808	0.1781
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0507	0.1448
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0034	0.0244	0.2974
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0034	0.0244	0.2974
Brugia malayi	MBOAT family protein	0.0026	0.0133	0.0379
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0199	0.057
Brugia malayi	Pax transcription factor protein 2	0.0289	0.3501	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0078	0.0808	0.0808
Echinococcus multilocularis	diacylglycerol O acyltransferase 1	0.0026	0.0133	0.0133
Echinococcus granulosus	GPCR family 2	0.0031	0.0199	0.0439
Trypanosoma cruzi	PAB1-binding protein , putative	0.0055	0.0507	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0031	0.0199	0.057
Trypanosoma cruzi	PAB1-binding protein , putative	0.0055	0.0507	1
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0026	0.0133	0.0293
Toxoplasma gondii	isocitrate dehydrogenase	0.0034	0.0244	0.0466
Schistosoma mansoni	hypothetical protein	0.0026	0.0133	0.0293
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0034	0.0244	0.2974
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0025	0.0119	0.0119
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0506	0.1444
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0098	0.1056	0.3018

Activities

Activity type	Activity value	Assay description	Source	Reference
Delta TC (functional)	= -76 %	Percent change in total cholesterol in peanut oil (5.5%)-, cholic acid (0.3%)-, Cholesterol (1.5%)-fed rats after a single dose.	ChEMBL.	8201599
IC50 (binding)	= 0.029 uM	Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits	ChEMBL.	8201599
IC50 (binding)	= 0.029 uM	Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits	ChEMBL.	8201599

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: CHEMBL432497
PubChem: 10046111

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 63655