TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 461.08 | Formula: C27H41ClN2O2
H donors: 0 H acceptors: 1 LogP: 6.93 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: N#CC(c1ccc(c(c1)OC)OC)(C(C)C)CCCN(C12CC3CC(C2)CC(C1)C3)C.Cl
InChi: 1S/C27H40N2O2.ClH/c1-19(2)27(18-28,23-7-8-24(30-4)25(14-23)31-5)9-6-10-29(3)26-15-20-11-21(16-26)13-22(12-20)17-26;/h7-8,14,19-22H,6,9-13,15-17H2,1-5H3;1H
InChiKey: LUTXYTGJSXAYTD-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

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
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.0238	0.4004	0.4218
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0013	0.0022	0.0023
Toxoplasma gondii	hypothetical protein	0.0166	0.2743	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0022	0.0022
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0354	0.6067	0.6391
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0354	0.6067	1
Schistosoma mansoni	carbonic anhydrase-related	0.0166	0.2743	0.289
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0042	0.0541	0.181
Toxoplasma gondii	aminopeptidase n, putative	0.0013	0.0022	0.008
Trichomonas vaginalis	conserved hypothetical protein	0.0028	0.0287	0.2789
Entamoeba histolytica	aminopeptidase, putative	0.0013	0.0022	1
Echinococcus multilocularis	chromobox protein 1	0.007	0.1029	0.1084
Onchocerca volvulus		0.0031	0.0339	0.1136
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0339	0.0339
Mycobacterium ulcerans	aminopeptidase N PepN	0.0013	0.0022	0.5
Schistosoma mansoni	hypothetical protein	0.0548	0.9494	1
Echinococcus granulosus	carbonic anhydrase II	0.0354	0.6067	0.6391
Loa Loa (eye worm)	indoleamine 2,3-dioxygenase	0.0548	0.9494	0.9494
Leishmania major	carbonic anhydrase-like protein	0.0354	0.6067	1
Echinococcus multilocularis	carbonic anhydrase	0.0166	0.2743	0.289
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0166	0.2743	0.2743
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0166	0.2743	0.2743
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0354	0.6067	0.6067
Brugia malayi	hypothetical protein	0.0013	0.0022	0.0022
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.018	0.2987	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0013	0.0022	0.0023
Loa Loa (eye worm)	hypothetical protein	0.018	0.2987	0.2987
Echinococcus granulosus	chromobox protein 1	0.007	0.1029	0.1084
Trichomonas vaginalis	chromobox protein, putative	0.007	0.1029	1
Onchocerca volvulus		0.0013	0.0022	0.0074
Trichomonas vaginalis	chromobox protein, putative	0.0042	0.0541	0.5254
Plasmodium falciparum	M1-family alanyl aminopeptidase	0.0013	0.0022	0.008
Schistosoma mansoni	Tata binding protein associated factor (M01 family)	0.0013	0.0022	0.0023
Echinococcus granulosus	carbonic anhydrase	0.0166	0.2743	0.289
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0166	0.2743	0.2743
Schistosoma mansoni	carbonic anhydrase-related	0.0166	0.2743	0.289
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0013	0.0022	0.0023
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0013	0.0022	1
Toxoplasma gondii	aminopeptidase N, putative	0.0013	0.0022	0.008
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0488	0.4746
Echinococcus multilocularis	carbonic anhydrase II	0.0354	0.6067	0.6391
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0013	0.0022	0.0023
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0354	0.6067	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0013	0.0022	0.0023
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0013	0.0022	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0166	0.2743	0.2743
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.0238	0.4004	0.4004
Trichomonas vaginalis	chromobox protein, putative	0.007	0.1029	1
Brugia malayi	N-terminal motif family protein	0.018	0.2987	0.2987
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0022	0.0022
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.0238	0.4004	0.4218
Schistosoma mansoni	hypothetical protein	0.0548	0.9494	1
Onchocerca volvulus		0.0013	0.0022	0.0074
Schistosoma mansoni	carbonic anhydrase	0.0166	0.2743	0.289
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0354	0.6067	0.6067
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0354	0.6067	0.6391
Brugia malayi	indoleamine 2,3-dioxygenase	0.0548	0.9494	0.9494
Schistosoma mansoni	chromobox protein	0.007	0.1029	0.1084
Brugia malayi	hypothetical protein	0.0109	0.1732	0.1732
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.0013	0.0022	0.0023
Brugia malayi	TATA binding protein associated factor	0.0013	0.0022	0.0022
Echinococcus multilocularis	indoleamine 2,3 dioxygenase 2	0.0548	0.9494	1
Toxoplasma gondii	aminopeptidase N protein	0.0013	0.0022	0.008
Brugia malayi	Heterochromatin protein 1	0.007	0.1029	0.1029
Loa Loa (eye worm)	heterochromatin protein 1	0.007	0.1029	0.1029
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0166	0.2743	0.2743
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0013	0.0022	0.0022
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0166	0.2743	0.2743
Onchocerca volvulus		0.0013	0.0022	0.0074
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0013	0.0022	0.0023
Echinococcus multilocularis	carbonic anhydrase	0.0166	0.2743	0.289
Loa Loa (eye worm)	TATA binding protein associated factor	0.0013	0.0022	0.0022
Loa Loa (eye worm)	hypothetical protein	0.0576	1	1
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0013	0.0022	0.0214
Brugia malayi	Peptidase family M1 containing protein	0.0013	0.0022	0.0022
Echinococcus granulosus	aminopeptidase N	0.0013	0.0022	0.0023
Echinococcus granulosus	chromobox protein 1	0.007	0.1029	0.1084
Trypanosoma brucei	carbonic anhydrase-like protein	0.0354	0.6067	1
Echinococcus multilocularis	carbonic anhydrase	0.0166	0.2743	0.289
Schistosoma mansoni	chromobox protein	0.007	0.1029	0.1084
Brugia malayi	hypothetical protein	0.0013	0.0022	0.0022
Echinococcus granulosus	carbonic anhydrase	0.0166	0.2743	0.289
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0013	0.0022	0.0023
Schistosoma mansoni	hypothetical protein	0.0166	0.2743	0.289
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0013	0.0022	0.0023
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.0013	0.0022	0.0023
Echinococcus granulosus	leukotriene A 4 hydrolase	0.0238	0.4004	0.4218
Brugia malayi	Peptidase family M1 containing protein	0.0013	0.0022	0.0022
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0039	0.0488	0.1635
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0013	0.0022	0.0023
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0013	0.0022	0.0023
Loa Loa (eye worm)	carbonic anhydrase 3	0.0354	0.6067	0.6067
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0022	0.0022
Echinococcus granulosus	carbonic anhydrase	0.0166	0.2743	0.289
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0013	0.0022	0.0214
Echinococcus multilocularis	chromobox protein 1	0.007	0.1029	0.1084
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0488	0.0488
Trichomonas vaginalis	chromobox protein, putative	0.0042	0.0541	0.5254
Mycobacterium ulcerans	aminopeptidase N PepN	0.0013	0.0022	0.5
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0013	0.0022	1
Echinococcus multilocularis	aminopeptidase N	0.0013	0.0022	0.0023
Plasmodium falciparum	M1-family alanyl aminopeptidase, putative	0.0013	0.0022	0.008
Brugia malayi	chromobox protein homolog 3	0.0039	0.0488	0.0488
Loa Loa (eye worm)	hypothetical protein	0.0166	0.2743	0.2743
Trichomonas vaginalis	conserved hypothetical protein	0.0028	0.0287	0.2789
Brugia malayi	Peptidase family M1 containing protein	0.0013	0.0022	0.0022
Schistosoma mansoni	aminopeptidase A (M01 family)	0.0013	0.0022	0.0023
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0013	0.0022	0.0023
Plasmodium falciparum	carbonic anhydrase	0.0166	0.2743	1
Schistosoma mansoni	carbonic anhydrase-related	0.0166	0.2743	0.289
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0488	0.4746
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0013	0.0022	0.0214
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0354	0.6067	0.6067
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0166	0.2743	0.2743
Echinococcus granulosus	indoleamine 23 dioxygenase 2	0.0548	0.9494	1
Loa Loa (eye worm)	hypothetical protein	0.0166	0.2743	0.2743
Loa Loa (eye worm)	aminopeptidase N	0.0013	0.0022	0.0022

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 65 %	Percent inhibition of calcium-induced contraction on K+ depolarized guinea pig aortic strip.	ChEMBL.	10346921
Activity (functional)	= 80 %	Decrease in developed tension of the left atrium of guinea pig expressed as the negative inotropy.	ChEMBL.	10346921
Activity (functional)	= 81 %	Decrease in developed tension of the right atrium of guinea pig expressed as the negative chronotropy.	ChEMBL.	10346921
EC30 (functional)	= 0.91 uM	Potency expressed as EC30 for the negative chronotropic activity.	ChEMBL.	10346921
EC50 (functional)	= 3.99 uM	Potency expressed as EC50 for the negative inotropic activity.	ChEMBL.	10346921
IC50 (functional)	= 3.8 uM	Potency expressed as IC50 for the vasorelaxant activity.	ChEMBL.	10346921
Potency (functional)	0 uM	Potency of the compound that causes half maximal increase in nuclear concentration of pirarubicin; 'i' means Inactive	ChEMBL.	10346921

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: CHEMBL45449

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 65461