TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 431.611 | Formula: C25H41N3O3
H donors: 1 H acceptors: 2 LogP: 4.16 Rotable bonds: 14
Rule of 5 violations (Lipinski): 1
SMILES: CCC(=O)N(C1CCN(CC1)CCc1ccccc1)CCCCNC(=O)OC(C)(C)C
InChi: 1S/C25H41N3O3/c1-5-23(29)28(17-10-9-16-26-24(30)31-25(2,3)4)22-14-19-27(20-15-22)18-13-21-11-7-6-8-12-21/h6-8,11-12,22H,5,9-10,13-20H2,1-4H3,(H,26,30)
InChiKey: RURCTLVNIKAKHX-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Schistosoma mansoni	cyclin B	0.00178702	0.0251808	0.0530707
Entamoeba histolytica	Ras family GTPase	0.00755273	1	1
Echinococcus granulosus	G2:mitotic specific cyclin B3	0.00178702	0.0251808	0.0251808
Echinococcus granulosus	cyclins	0.00178702	0.0251808	0.0251808
Trichomonas vaginalis	GTP-binding protein rit, putative	0.00755273	1	1
Loa Loa (eye worm)	Ras protein let-60	0.00755273	1	1
Loa Loa (eye worm)	hypothetical protein	0.00178702	0.0251808	0.0251808
Schistosoma mansoni	thyroid hormone receptor	0.00310076	0.247297	0.5212
Giardia lamblia	Cyclin A	0.00178702	0.0251808	0.5
Echinococcus granulosus	ras gtpase	0.00755273	1	1
Brugia malayi	nuclear receptor NHR-88	0.00310076	0.247297	0.247297
Schistosoma mansoni	retinoic acid receptor RXR	0.00310076	0.247297	0.5212
Schistosoma mansoni	thyroid hormone receptor	0.00310076	0.247297	0.5212
Echinococcus multilocularis	cyclins	0.00178702	0.0251808	0.0251808
Brugia malayi	photoreceptor-specific nuclear receptor	0.00310076	0.247297	0.247297
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.00310076	0.247297	0.247297
Onchocerca volvulus	Matrilysin homolog	0.00187135	0.0394381	0.0356782
Brugia malayi	Steroid receptor seven-up type 2	0.00310076	0.247297	0.247297
Brugia malayi	Ras protein let-60	0.00755273	1	1
Onchocerca volvulus	Matrix metalloproteinase homolog	0.00415055	0.424787	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.00310076	0.247297	0.247297
Giardia lamblia	G2/mitotic-specific cyclin B	0.00178702	0.0251808	0.5
Loa Loa (eye worm)	hypothetical protein	0.00187135	0.0394381	0.0394381
Onchocerca volvulus	Matrilysin homolog	0.00415055	0.424787	1
Brugia malayi	Cyclin, N-terminal domain containing protein	0.00178702	0.0251808	0.0251808
Echinococcus multilocularis	cyclin B	0.00178702	0.0251808	0.0251808
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.00310076	0.247297	0.247297
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.00310076	0.247297	0.247297
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.00310076	0.247297	0.247297
Mycobacterium leprae	PROBABLE HYDROLASE	0.00227921	0.108395	0.5
Loa Loa (eye worm)	hypothetical protein	0.00178702	0.0251808	0.0251808
Trypanosoma brucei	mitotic cyclin 6	0.00178702	0.0251808	0.5
Echinococcus granulosus	cyclin B	0.00178702	0.0251808	0.0251808
Brugia malayi	nuclear hormone receptor	0.00310076	0.247297	0.247297
Mycobacterium ulcerans	hydrolase	0.00227921	0.108395	0.5
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.00310076	0.247297	0.247297
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.00227921	0.108395	0.108395
Loa Loa (eye worm)	matrix metalloproteinase	0.00187135	0.0394381	0.0394381
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.00310076	0.247297	0.247297
Echinococcus multilocularis	cyclins	0.00178702	0.0251808	0.0251808
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.00310076	0.247297	0.247297
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.00310076	0.247297	0.247297
Trypanosoma cruzi	CYC2-like cyclin, putative	0.00178702	0.0251808	0.5
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.00444445	0.474477	1
Trypanosoma cruzi	cyclin, putative	0.00178702	0.0251808	0.5
Loa Loa (eye worm)	hypothetical protein	0.00310076	0.247297	0.247297
Brugia malayi	Hemopexin family protein	0.0026534	0.171662	0.171662
Schistosoma mansoni	cyclin B3	0.00178702	0.0251808	0.0530707
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.00310076	0.247297	0.5212
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.00310076	0.247297	0.247297
Trypanosoma cruzi	cyclin 6, putative	0.00178702	0.0251808	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.00310076	0.247297	0.247297
Loa Loa (eye worm)	hypothetical protein	0.00310076	0.247297	0.247297
Trichomonas vaginalis	ral, putative	0.00755273	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.00310076	0.247297	0.247297
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.00310076	0.247297	0.5212
Echinococcus granulosus	cyclins	0.00178702	0.0251808	0.0251808
Onchocerca volvulus		0.00187135	0.0394381	0.0356782
Brugia malayi	Cyclin, N-terminal domain containing protein	0.00178702	0.0251808	0.0251808
Echinococcus multilocularis	cyclins	0.00178702	0.0251808	0.0251808
Brugia malayi	ecdysteroid receptor	0.00310076	0.247297	0.247297
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.00310076	0.247297	0.247297
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.00310076	0.247297	0.247297
Loa Loa (eye worm)	cyclin domain-containing protein	0.00178702	0.0251808	0.0251808
Brugia malayi	Matrixin family protein	0.00187135	0.0394381	0.0394381
Trichomonas vaginalis	ras-dva small GTPase, putative	0.00755273	1	1
Loa Loa (eye worm)	hypothetical protein	0.00310076	0.247297	0.247297
Loa Loa (eye worm)	matrixin family protein	0.00415055	0.424787	0.424787
Echinococcus multilocularis	cyclin b3	0.00178702	0.0251808	0.0251808
Onchocerca volvulus		0.00310076	0.247297	0.555838
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.00187135	0.0394381	0.083119
Echinococcus multilocularis	ecdysone induced protein 78C	0.00310076	0.247297	0.247297
Echinococcus multilocularis	ras gtpase	0.00755273	1	1
Echinococcus multilocularis	FTZ F1 alpha	0.00310076	0.247297	0.247297
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.00310076	0.247297	0.247297
Schistosoma mansoni	cyclins	0.00178702	0.0251808	0.0530707
Loa Loa (eye worm)	hypothetical protein	0.00755273	1	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.00310076	0.247297	0.5212
Trichomonas vaginalis	rap1 and, putative	0.00755273	1	1
Echinococcus multilocularis	cyclins	0.00178702	0.0251808	0.0251808
Brugia malayi	Nuclear hormone receptor-like 1	0.00310076	0.247297	0.247297
Loa Loa (eye worm)	hypothetical protein	0.00227921	0.108395	0.108395
Brugia malayi	Ras-related protein R-Ras2	0.00755273	1	1
Entamoeba histolytica	ras-1, putative	0.00755273	1	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.00310076	0.247297	0.247297
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.00310076	0.247297	0.5212
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.00310076	0.247297	0.247297
Onchocerca volvulus	Bile acid receptor homolog	0.00310076	0.247297	0.555838
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.00310076	0.247297	0.247297
Echinococcus granulosus	cyclin b3	0.00178702	0.0251808	0.0251808
Loa Loa (eye worm)	hypothetical protein	0.00310076	0.247297	0.247297
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.00310076	0.247297	0.247297
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.00310076	0.247297	0.247297
Echinococcus multilocularis	thyroid hormone receptor alpha	0.00310076	0.247297	0.247297
Loa Loa (eye worm)	hypothetical protein	0.00310076	0.247297	0.247297
Trichomonas vaginalis	rheb, putative	0.00755273	1	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.00310076	0.247297	0.5212
Echinococcus granulosus	cyclins	0.00178702	0.0251808	0.0251808
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.00310076	0.247297	0.555838
Trichomonas vaginalis	dexras1, putative	0.00755273	1	1
Plasmodium falciparum	cyclin	0.00178702	0.0251808	0.5
Entamoeba histolytica	Ras family GTPase	0.00755273	1	1
Brugia malayi	Matrixin family protein	0.00452475	0.488054	0.488054
Echinococcus multilocularis	cyclins	0.00178702	0.0251808	0.0251808
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.00310076	0.247297	0.247297
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.00310076	0.247297	0.247297
Loa Loa (eye worm)	hypothetical protein	0.00310076	0.247297	0.247297
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.00310076	0.247297	0.247297
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.00310076	0.247297	0.247297
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.00310076	0.247297	0.247297
Trypanosoma cruzi	cyclin, putative	0.00178702	0.0251808	0.5
Brugia malayi	Matrixin family protein	0.00187135	0.0394381	0.0394381
Echinococcus granulosus	cyclins	0.00178702	0.0251808	0.0251808
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.00310076	0.247297	0.247297
Schistosoma mansoni	steroid hormone receptor ad4bp	0.00310076	0.247297	0.5212
Echinococcus multilocularis	cyclins	0.00178702	0.0251808	0.0251808
Echinococcus granulosus	FTZ F1 alpha	0.00310076	0.247297	0.247297
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.00310076	0.247297	0.247297
Echinococcus granulosus	ecdysone induced protein 78C	0.00310076	0.247297	0.247297
Schistosoma mansoni	nuclear hormone receptor	0.00310076	0.247297	0.5212
Brugia malayi	Cyclin, N-terminal domain containing protein	0.00178702	0.0251808	0.0251808
Echinococcus granulosus	cyclin B3 1	0.00178702	0.0251808	0.0251808
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.00310076	0.247297	0.247297
Echinococcus multilocularis	G2:mitotic specific cyclin B3	0.00178702	0.0251808	0.0251808
Leishmania major	cyclin	0.00178702	0.0251808	0.5
Echinococcus multilocularis	cyclins	0.00178702	0.0251808	0.0251808
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.00310076	0.247297	0.247297
Giardia lamblia	Hypothetical protein	0.00178702	0.0251808	0.5
Loa Loa (eye worm)	hypothetical protein	0.00310076	0.247297	0.247297
Schistosoma mansoni	RAR-like nuclear receptor	0.00310076	0.247297	0.5212
Loa Loa (eye worm)	hypothetical protein	0.00187135	0.0394381	0.0394381
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.00310076	0.247297	0.247297
Brugia malayi	Matrixin family protein	0.00187135	0.0394381	0.0394381
Loa Loa (eye worm)	hypothetical protein	0.00310076	0.247297	0.247297
Leishmania major	CYC2-like cyclin, putative,cyclin 6, putative	0.00178702	0.0251808	0.5
Echinococcus multilocularis	cyclin B3 1	0.00178702	0.0251808	0.0251808
Echinococcus granulosus	cyclins	0.00178702	0.0251808	0.0251808
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.00310076	0.247297	0.247297
Brugia malayi	Matrixin family protein	0.00187135	0.0394381	0.0394381
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.00310076	0.247297	0.247297
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.00310076	0.247297	0.247297
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.00680395	0.873403	0.873403
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.00680395	0.873403	0.873403
Loa Loa (eye worm)	hypothetical protein	0.00187135	0.0394381	0.0394381
Onchocerca volvulus	Protein ultraspiracle homolog	0.00310076	0.247297	0.555838
Onchocerca volvulus		0.0026534	0.171662	0.366562
Brugia malayi	steroid hormone receptor	0.00310076	0.247297	0.247297
Loa Loa (eye worm)	matrixin family protein	0.00452475	0.488054	0.488054
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.00310076	0.247297	0.5212
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.00227921	0.108395	0.5
Schistosoma mansoni	coup transcription factor	0.00310076	0.247297	0.5212
Schistosoma mansoni	hypothetical protein	0.0026534	0.171662	0.361791
Loa Loa (eye worm)	steroid hormone receptor	0.00310076	0.247297	0.247297

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 2.54 uM	Antiplasmodial activity against erythrocytic stage of chloroquine - and pyrimethamine-resistant Plasmodium falciparum K1 assessed as [3H]hypoxanthine incorporation after 48 hrs	ChEMBL.	19564359
IC50 (functional)	= 16.659 uM	Antitrypanosomal activity against Trypanosoma brucei rhodesiense ST1B900 trypomastigote infected in NMR1 mouse assessed as inhibition of parasitemia at 50 mg/kg, ip administered on day 3 post infection for 4 days	ChEMBL.	19564359
IC50 (functional)	> 69 uM	Antitrypanosomal activity against Trypanosoma cruzi Tulahuen C2C4 trypomastigote after 48 hrs	ChEMBL.	19564359
IC50 (functional)	> 69 uM	Antileishmanial activity against Leishmania donovani MHOM/ET/67/L82 amastigote after 72 hrs	ChEMBL.	19564359

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum		19564359
Trypanosoma brucei gambiense		19564359

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: CHEMBL1688653

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 1493491