TDR Targets

Basic information

Technical information

TDR Targets ID: 1540580
Name: 3-cyclopentyl-N-[3-(3-cyclopentylpropanoylami no)propyl]propanamide
MW: 322.485 | Formula: C19H34N2O2
H donors: 2 H acceptors: 2 LogP: 4.19 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: O=C(CCC1CCCC1)NCCCNC(=O)CCC1CCCC1
InChi: 1S/C19H34N2O2/c22-18(12-10-16-6-1-2-7-16)20-14-5-15-21-19(23)13-11-17-8-3-4-9-17/h16-17H,1-15H2,(H,20,22)(H,21,23)
InChiKey: RAPKZXLPBNNBNG-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

3-cyclopentyl-N-[3-[(3-cyclopentyl-1-oxopropyl)amino]propyl]propanamide
3-cyclopentyl-N-[3-(3-cyclopentylpropanoylamino)propyl]propionamide
AK-968/40341517
ZINC04646783
IVK/8126283

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	solute carrier family 5 (sodium/choline cotransporter), member 7	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_131601	All targets in OG5_131601
Schistosoma mansoni	high-affinity choline transporter	Get druggable targets OG5_131601	All targets in OG5_131601
Schistosoma japonicum	IPR001734,Na+/solute symporter,domain-containing	Get druggable targets OG5_131601	All targets in OG5_131601
Schistosoma japonicum	High affinity choline transporter 1, putative	Get druggable targets OG5_131601	All targets in OG5_131601
Brugia malayi	GH02984p	Get druggable targets OG5_131601	All targets in OG5_131601
Echinococcus granulosus	high affinity choline transporter 1	Get druggable targets OG5_131601	All targets in OG5_131601
Echinococcus multilocularis	high affinity choline transporter 1	Get druggable targets OG5_131601	All targets in OG5_131601

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0621	0.2052
Echinococcus granulosus	high affinity choline transporter 1	0.042	0.2795	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0103	0.0043
Brugia malayi	hypothetical protein	0.0035	0.0173	0.0261
Echinococcus granulosus	sodium:glucose cotransporter	0.0046	0.025	0.0895
Echinococcus multilocularis	sodium:myo inositol cotransporter	0.0046	0.025	0.0472
Plasmodium vivax	acyl-CoA synthetase, putative	0.0018	0.006	1
Echinococcus multilocularis	high affinity choline transporter 1	0.042	0.2795	0.527
Entamoeba histolytica	hypothetical protein	0.0035	0.0173	1
Schistosoma mansoni	hypothetical protein	0.0032	0.0152	0.0544
Echinococcus granulosus	solute carrier family 5	0.0046	0.025	0.0895
Schistosoma mansoni	inositol transporter	0.0046	0.025	0.0895
Mycobacterium tuberculosis	Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl)	0.1477	1	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0069	0.0404	0.112
Echinococcus granulosus	sodium coupled monocarboxylate transporter 1	0.0046	0.025	0.0895
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0025	0.0103	0.0043
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0103	0.0043
Schistosoma mansoni	high-affinity choline transporter	0.042	0.2795	1
Loa Loa (eye worm)	hypothetical protein	0.042	0.2795	1
Schistosoma mansoni	hypothetical protein	0.0176	0.1135	0.4059
Brugia malayi	GH02984p	0.042	0.2795	1
Mycobacterium ulcerans	isocitrate lyase Icl	0.1477	1	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0025	0.0103	0.005
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0241	0.0862
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0103	0.0155
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.001	0	0.5
Echinococcus multilocularis	GPCR, family 2	0.0032	0.0152	0.0287
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.001	0	0.5
Brugia malayi	Sodium:solute symporter family protein	0.0046	0.025	0.0548
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0025	0.0103	0.005
Trichomonas vaginalis	replication factor C large subunit, putative	0.001	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0046	0.025	0.0695
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0404	0.1257
Brugia malayi	MH2 domain containing protein	0.0124	0.078	0.2516
Schistosoma mansoni	hypothetical protein	0.0035	0.0173	0.0619
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.0103	0.5935
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0173	0.0619
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0103	0.5
Schistosoma mansoni	hypothetical protein	0.0032	0.0152	0.0544
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0101	0.0621	0.1926
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0103	0.5
Echinococcus granulosus	geminin	0.0176	0.1135	0.4059
Schistosoma mansoni	cellular tumor antigen P53	0.0048	0.0262	0.0938
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0241	0.0513
Entamoeba histolytica	hypothetical protein	0.0035	0.0173	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0103	0.0155
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0032	0.0152	0.0287
Onchocerca volvulus		0.0046	0.025	0.9249
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0241	0.0454
Echinococcus granulosus	tumor protein p63	0.0328	0.2172	0.7771
Entamoeba histolytica	hypothetical protein	0.0035	0.0173	1
Mycobacterium leprae	Isocitrate lyase	0.0692	0.4653	0.4597
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0103	0.0155
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0241	0.0862
Echinococcus granulosus	sodium:glucose cotransporter 2	0.0046	0.025	0.0895
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0101	0.0621	0.2052
Mycobacterium tuberculosis	Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl)	0.1477	1	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0173	0.0326
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0025	0.0103	0.0043
Brugia malayi	Latrophilin receptor protein 2	0.0032	0.0152	0.0183
Schistosoma mansoni	inositol transporter	0.0046	0.025	0.0895
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.006	0.0007
Mycobacterium ulcerans	hypothetical protein	0.0025	0.0103	0.0043
Mycobacterium ulcerans	isocitrate lyase AceAb	0.1477	1	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0262	0.0739
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0241	0.0454
Schistosoma mansoni	hypothetical protein	0.0032	0.0152	0.0544
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0788	0.5304	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0103	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0124	0.078	0.2632
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.006	0.5
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0032	0.0152	0.0544
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0025	0.0103	0.0043
Schistosoma mansoni	sodium/solute symporter	0.0046	0.025	0.0895
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0241	0.0862
Echinococcus multilocularis	sodium:glucose cotransporter 2	0.0046	0.025	0.0472
Entamoeba histolytica	acyl-coA synthetase, putative	0.0025	0.0103	0.5935
Echinococcus multilocularis	tumor protein p63	0.0328	0.2172	0.4095
Loa Loa (eye worm)	transcription factor SMAD2	0.0124	0.078	0.2632
Schistosoma mansoni	hypothetical protein	0.0032	0.0152	0.0544
Schistosoma mansoni	hypothetical protein	0.0176	0.1135	0.4059
Mycobacterium tuberculosis	Isocitrate lyase Icl (isocitrase) (isocitratase)	0.1477	1	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.0103	0.5935
Echinococcus multilocularis	sodium coupled monocarboxylate transporter 1	0.0046	0.025	0.0472
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0032	0.0152	0.0336
Giardia lamblia	Replication factor C, subunit 1	0.001	0	0.5
Schistosoma mansoni	hypothetical protein	0.0069	0.0404	0.1446
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0101	0.0621	0.1926
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0032	0.0152	0.0287
Echinococcus multilocularis	solute carrier family 5	0.0046	0.025	0.0472
Entamoeba histolytica	hypothetical protein	0.0035	0.0173	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0032	0.0152	0.0544
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0173	0.0619
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0241	0.0862
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0241	0.0862
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0032	0.0152	0.0183
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0103	0.0043
Echinococcus multilocularis	geminin	0.0176	0.1135	0.2139
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0025	0.0103	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0152	0.0336
Onchocerca volvulus		0.0048	0.0262	1
Plasmodium falciparum	acyl-CoA synthetase	0.0018	0.006	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0241	0.0661
Echinococcus granulosus	sodium:myo inositol cotransporter	0.0046	0.025	0.0895
Echinococcus granulosus	GPCR family 2	0.0032	0.0152	0.0544
Toxoplasma gondii	transporter, solute:sodium symporter (SSS) family protein	0.0046	0.025	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	15.84893192 uM	PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]	ChEMBL.	No reference
Potency (functional)	0.4147 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1888584

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 1540580