TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 316.438 | Formula: C19H28N2O2
H donors: 0 H acceptors: 1 LogP: 3.48 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N([C@@H]1CCCC[C@@H]1N1CCCC1)C)OCc1ccccc1
InChi: 1S/C19H28N2O2/c1-20(19(22)23-15-16-9-3-2-4-10-16)17-11-5-6-12-18(17)21-13-7-8-14-21/h2-4,9-10,17-18H,5-8,11-15H2,1H3/t17?,18-/m0/s1
InChiKey: LVJYNEMJRPWCNI-ZVAWYAOSSA-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

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
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0071	0.0177	0.1032
Echinococcus granulosus	6 phosphofructokinase	0.0127	0.0373	0.2081
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0071	0.0177	0.0714
Loa Loa (eye worm)	hypothetical protein	0.0448	0.1504	1
Mycobacterium tuberculosis	Conserved protein	0.0448	0.1504	0.1504
Entamoeba histolytica	phosphofructokinase, putative	0.0127	0.0373	1
Mycobacterium leprae	PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE	0.0074	0.0188	0.0605
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0058	0.0133	0.0882
Brugia malayi	phosphofructokinase	0.0127	0.0373	0.2352
Trichomonas vaginalis	phosphofructokinase, putative	0.0127	0.0373	0.2233
Loa Loa (eye worm)	hypothetical protein	0.004	0.0067	0.0449
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0058	0.0133	0.0729
Mycobacterium tuberculosis	Probable penicillin-binding protein PbpA	0.0074	0.0188	0.0188
Mycobacterium ulcerans	hypothetical protein	0.0448	0.1504	0.262
Mycobacterium tuberculosis	Probable conserved lipoprotein LpqF	0.0793	0.2716	0.2716
Entamoeba histolytica	hypothetical protein	0.0042	0.0075	0.1455
Chlamydia trachomatis	fructose-6-phosphate phosphotransferase	0.0034	0.0047	0.2522
Chlamydia trachomatis	fructose-6-phosphate phosphotransferase	0.0034	0.0047	0.2522
Loa Loa (eye worm)	MH2 domain-containing protein	0.0139	0.0416	0.2769
Brugia malayi	hypothetical protein	0.0042	0.0075	0.0342
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.0445	0.1491	0.9912
Echinococcus granulosus	geminin	0.0198	0.0622	0.3824
Schistosoma mansoni	hypothetical protein	0.0198	0.0622	0.3858
Brugia malayi	MH2 domain containing protein	0.0139	0.0416	0.2648
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0025	0.0164
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0448	0.1504	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0448	0.1504	0.1504
Trichomonas vaginalis	phosphofructokinase, putative	0.0127	0.0373	0.2233
Mycobacterium tuberculosis	Probable hydrolase	0.0448	0.1504	0.1504
Trichomonas vaginalis	penicillin-binding protein, putative	0.0448	0.1504	1
Mycobacterium tuberculosis	Class a beta-lactamase BlaC	0.1653	0.5738	0.5738
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0445	0.1491	0.477
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0025	0.0164
Trichomonas vaginalis	D-aminoacylase, putative	0.0448	0.1504	1
Trichomonas vaginalis	esterase, putative	0.0448	0.1504	1
Trypanosoma brucei	hypothetical protein, conserved	0.0448	0.1504	0.4826
Loa Loa (eye worm)	transcription factor SMAD2	0.0139	0.0416	0.2769
Leishmania major	hypothetical protein, conserved	0.0448	0.1504	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0448	0.1504	1
Mycobacterium ulcerans	penicillin-binding protein PbpA	0.0074	0.0188	0.0327
Entamoeba histolytica	pyrophosphate-dependent phosphofructokinase	0.0034	0.0047	0.065
Trypanosoma cruzi	hypothetical protein, conserved	0.0448	0.1504	1
Schistosoma mansoni	6-phosphofructokinase	0.0127	0.0373	0.2124
Toxoplasma gondii	ABC1 family protein	0.0448	0.1504	1
Loa Loa (eye worm)	hypothetical protein	0.0448	0.1504	1
Plasmodium vivax	6-phosphofructokinase, putative	0.0034	0.0047	0.0315
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0448	0.1504	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0448	0.1504	1
Brugia malayi	beta-lactamase	0.0448	0.1504	1
Treponema pallidum	penicillin-binding protein (pbp-2)	0.0074	0.0188	0.4313
Schistosoma mansoni	transcription factor LCR-F1	0.0042	0.0075	0.0055
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0071	0.0177	0.0177
Schistosoma mansoni	hypothetical protein	0.0198	0.0622	0.3858
Trypanosoma brucei	beta lactamase	0.0793	0.2716	1
Mycobacterium ulcerans	class a beta-lactamase, BlaC	0.1653	0.5738	1
Plasmodium vivax	hypothetical protein, conserved	0.0448	0.1504	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0071	0.0177	0.0893
Loa Loa (eye worm)	hypothetical protein	0.0448	0.1504	1
Mycobacterium leprae	POSSIBLE PENICILLIN-BINDING LIPOPROTEIN	0.0074	0.0188	0.0605
Giardia lamblia	Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit	0.0034	0.0047	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0058	0.0133	0.0729
Mycobacterium ulcerans	beta-lactamase	0.0448	0.1504	0.262
Loa Loa (eye worm)	6-phosphofructokinase	0.0127	0.0373	0.2477
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0448	0.1504	0.1504
Mycobacterium leprae	PROBABLE CONSERVED LIPOPROTEIN LPQF	0.0793	0.2716	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0448	0.1504	0.1504
Echinococcus multilocularis	geminin	0.0198	0.0622	0.3824
Mycobacterium ulcerans	bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2	0.0074	0.0188	0.0327
Brugia malayi	6-phosphofructokinase	0.0127	0.0373	0.2352
Loa Loa (eye worm)	hypothetical protein	0.0448	0.1504	1
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0445	0.1491	0.9886
Mycobacterium tuberculosis	Conserved protein	0.0448	0.1504	0.1504
Trypanosoma cruzi	hypothetical protein, conserved	0.0448	0.1504	1
Mycobacterium leprae	PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE)	0.0127	0.0373	0.1292
Trichomonas vaginalis	D-aminoacylase, putative	0.0448	0.1504	1
Mycobacterium ulcerans	lipoprotein LpqF	0.0793	0.2716	0.4734
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0028	0.0025	0.0043
Schistosoma mansoni	aldehyde dehydrogenase	0.0071	0.0177	0.0765
Mycobacterium ulcerans	6-phosphofructokinase	0.0127	0.0373	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0445	0.1491	0.9914
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0025	0.0043
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0071	0.0177	0.0714
Echinococcus granulosus	beta LACTamase domain containing family member	0.0448	0.1504	1
Mycobacterium tuberculosis	Possible penicillin-binding lipoprotein	0.0074	0.0188	0.0188
Entamoeba histolytica	hypothetical protein	0.0042	0.0075	0.1455
Trichomonas vaginalis	penicillin-binding protein, putative	0.0448	0.1504	1
Treponema pallidum	penicillin-binding protein (pbp-1)	0.0074	0.0188	0.4313
Mycobacterium leprae	Probable lipase LipE	0.0448	0.1504	0.5494
Mycobacterium ulcerans	lipase LipD	0.0448	0.1504	0.262
Mycobacterium ulcerans	bifunctional penicillin-binding protein 1A/1B PonA1	0.0074	0.0188	0.0327
Treponema pallidum	diphosphate--fructose-6-phosphate 1-phosphotransferase	0.0127	0.0373	1
Brugia malayi	6-phosphofructokinase	0.0127	0.0373	0.2352
Loa Loa (eye worm)	hypothetical protein	0.0227	0.0726	0.483
Entamoeba histolytica	phosphofructokinase, putative	0.0127	0.0373	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0071	0.0177	0.0309
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0448	0.1504	0.262
Entamoeba histolytica	hypothetical protein	0.0042	0.0075	0.1455
Treponema pallidum	penicillin-binding protein (pbp-3)	0.0074	0.0188	0.4313
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0448	0.1504	0.1504
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0071	0.0177	0.0309
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0133	0.0882
Mycobacterium leprae	PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN	0.0074	0.0188	0.0605
Loa Loa (eye worm)	beta-lactamase	0.0448	0.1504	1
Brugia malayi	latrophilin 2 splice variant baaae	0.004	0.0067	0.0289
Schistosoma mansoni	aldehyde dehydrogenase	0.0071	0.0177	0.0765
Mycobacterium tuberculosis	Probable lipase LipD	0.0448	0.1504	0.1504
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0028	0.0025	0.0043
Entamoeba histolytica	hypothetical protein	0.0042	0.0075	0.1455
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0025	0.0043
Echinococcus multilocularis	6 phosphofructokinase	0.0127	0.0373	0.2081
Mycobacterium ulcerans	hypothetical protein	0.0028	0.0025	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0448	0.1504	1
Onchocerca volvulus		0.0448	0.1504	1
Entamoeba histolytica	phosphofructokinase, putative	0.0127	0.0373	1
Mycobacterium tuberculosis	Conserved protein	0.0448	0.1504	0.1504
Loa Loa (eye worm)	6-phosphofructokinase	0.0127	0.0373	0.2477
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0028	0.0025	0.0025
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0025	0.0164
Mycobacterium ulcerans	penicillin-binding membrane protein PbpB	0.0074	0.0188	0.0327
Mycobacterium tuberculosis	Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen	0.0074	0.0188	0.0188
Leishmania major	ATP-dependent phosphofructokinase	0.0127	0.0373	0.2352
Mycobacterium ulcerans	esterase/lipase LipP	0.0448	0.1504	0.262
Mycobacterium leprae	Probable penicillin-binding protein PbpA	0.0074	0.0188	0.0605
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsI	0.0074	0.0188	0.5
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0448	0.1504	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0028	0.0025	0.0043
Brugia malayi	beta-lactamase family protein	0.0448	0.1504	1
Chlamydia trachomatis	transglycolase/transpeptidase	0.0074	0.0188	1
Plasmodium falciparum	ATP-dependent 6-phosphofructokinase	0.0034	0.0047	1
Schistosoma mansoni	6-phosphofructokinase	0.0127	0.0373	0.2124
Onchocerca volvulus		0.0448	0.1504	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0028	0.0025	0.0043
Onchocerca volvulus		0.0448	0.1504	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0448	0.1504	1
Trichomonas vaginalis	phosphofructokinase, putative	0.0127	0.0373	0.2233
Leishmania major	C-8 sterol isomerase-like protein	0.0445	0.1491	0.9912
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0025	0.0043
Mycobacterium tuberculosis	Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase)	0.0127	0.0373	0.0373
Plasmodium falciparum	ATP-dependent 6-phosphofructokinase	0.0034	0.0047	1
Mycobacterium leprae	conserved hypothetical protein	0.0448	0.1504	0.5494
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0071	0.0177	0.0309
Brugia malayi	beta-lactamase family protein	0.0448	0.1504	1
Loa Loa (eye worm)	hypothetical protein	0.0448	0.1504	1
Trichomonas vaginalis	conserved hypothetical protein	0.0074	0.0188	0.0963
Mycobacterium ulcerans	penicillin-binding lipoprotein	0.0074	0.0188	0.0327
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0448	0.1504	0.1504
Schistosoma mansoni	hypothetical protein	0.0042	0.0075	0.0055
Plasmodium vivax	6-phosphofructokinase, putative	0.0034	0.0047	0.0315
Trichomonas vaginalis	phosphofructokinase, putative	0.0127	0.0373	0.2233
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0028	0.0025	0.0025
Chlamydia trachomatis	transglycolase/transpeptidase	0.0074	0.0188	1
Loa Loa (eye worm)	phosphofructokinase	0.0127	0.0373	0.2477

Activities

Activity type	Activity value	Assay description	Source	Reference
Control (binding)	= 95.03 %	Binding affinity against opioid receptor kappa 1 using [3H]U-69,593 as a radioligand	ChEMBL.	2172538
Control (binding)	= 98.33 %	Binding affinity against opioid receptor kappa 1 using with [3H]-bremazocine as radioligand	ChEMBL.	2172538
IC50 (binding)	= 928 nM	Binding affinity for sigma opioid receptor using [3H]-(+)-3-PPP as radioligand	ChEMBL.	2172538

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: 272533

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 176181