TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 463.478 | Formula: C23H29NO9
H donors: 3 H acceptors: 4 LogP: 0.54 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)C(=O)O.COc1cccc(c1OCCNCC1CO[C@@H](O1)Cc1ccccc1)OC
InChi: 1S/C21H27NO5.C2H2O4/c1-23-18-9-6-10-19(24-2)21(18)25-12-11-22-14-17-15-26-20(27-17)13-16-7-4-3-5-8-16;3-1(4)2(5)6/h3-10,17,20,22H,11-15H2,1-2H3;(H,3,4)(H,5,6)/t17?,20-;/m0./s1
InChiKey: PKYDLKPLJPGWFH-FWCANSBWSA-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
Trypanosoma brucei	aminopeptidase, putative	0.0061	0.0883	0.0429
Trypanosoma cruzi	metallo-peptidase, Clan MG, Family M24	0.0189	0.4605	1
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0497	0.0497
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0142	0.3243	0.3243
Echinococcus multilocularis	fk506 binding protein	0.0055	0.0716	0.0231
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.0083	0.1521	0.1078
Onchocerca volvulus		0.0033	0.0083	0.0181
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0039	0.0241	0.0524
Trichomonas vaginalis	peptidylprolyl isomerase, putative	0.0055	0.0716	0.1088
Loa Loa (eye worm)	heterochromatin protein 1	0.0069	0.1117	0.1117
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.055	0.0572
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.055	0.0572
Trichomonas vaginalis	chromobox protein, putative	0.0041	0.0326	0.0194
Loa Loa (eye worm)	FKBP5 protein	0.0055	0.0716	0.0716
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0189	0.4605	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0083	0.1521	0.1078
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.0375	1	1
Plasmodium falciparum	M1-family alanyl aminopeptidase	0.0362	0.9621	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0083	0.1521	0.1078
Toxoplasma gondii	aminopeptidase n, putative	0.0362	0.9621	1
Toxoplasma gondii	aminopeptidase N, putative	0.0362	0.9621	1
Mycobacterium leprae	Probable cytosol aminopeptidase PepB	0.0116	0.2473	0.5
Plasmodium falciparum	M17 leucyl aminopeptidase	0.0068	0.1109	0.0442
Echinococcus multilocularis	methionyl aminopeptidase 2	0.0189	0.4605	0.4323
Plasmodium vivax	M17 leucyl aminopeptidase, putative	0.0116	0.2473	0.1973
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0041	0.0326	0.0708
Schistosoma mansoni	Tata binding protein associated factor (M01 family)	0.0061	0.0883	0.0792
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0189	0.4605	1
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0083	0.1521	0.2071
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.055	0.055
Trypanosoma cruzi	metallo-peptidase, Clan MG, Family M24	0.0189	0.4605	1
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0061	0.0883	0.1471
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0099	0.0099
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0083	0.1521	0.2071
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0061	0.0883	0.0429
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0189	0.4605	1
Schistosoma mansoni	aminopeptidase A (M01 family)	0.0061	0.0883	0.0792
Leishmania major	methionine aminopeptidase 2, putative	0.0189	0.4605	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.1485	0.1485
Loa Loa (eye worm)	aminopeptidase N	0.0083	0.1521	0.1521
Loa Loa (eye worm)	LBP/BPI/CETP family domain-containing protein	0.0033	0.0083	0.0083
Onchocerca volvulus	Methionine aminopeptidase 2 homolog	0.0189	0.4605	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0083	0.1521	0.1078
Echinococcus multilocularis	leucine aminopeptidase protein	0.0116	0.2473	0.2079
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0241	0.0241
Schistosoma mansoni	methionyl aminopeptidase 2 (M24 family)	0.0189	0.4605	0.4551
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0083	0.0083
Brugia malayi	Peptidase family M1 containing protein	0.0083	0.1521	0.1763
Brugia malayi	hypothetical protein	0.0083	0.1521	0.1763
Brugia malayi	TATA binding protein associated factor	0.0061	0.0883	0.098
Schistosoma mansoni	chromobox protein	0.0069	0.1117	0.1028
Toxoplasma gondii	methionine aminopeptidase 2, putative	0.0189	0.4605	0.2983
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12	0.0055	0.0716	0.0776
Onchocerca volvulus		0.0033	0.0083	0.0181
Mycobacterium ulcerans	leucyl aminopeptidase	0.0116	0.2473	1
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP1A	0.0055	0.0716	0.0231
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0083	0.1521	0.2071
Chlamydia trachomatis	cytosol aminopeptidase	0.0116	0.2473	0.5
Plasmodium vivax	methionine aminopeptidase 2, putative	0.0189	0.4605	0.4367
Onchocerca volvulus		0.0033	0.0083	0.0181
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0061	0.0883	0.0429
Mycobacterium ulcerans	aminopeptidase N PepN	0.0061	0.0883	0.095
Trichomonas vaginalis	chromobox protein, putative	0.0041	0.0326	0.0194
Onchocerca volvulus		0.0083	0.1521	0.3304
Onchocerca volvulus		0.0033	0.0083	0.0181
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0883	0.0883
Leishmania major	cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17	0.0068	0.1109	0.1011
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0083	0.1521	0.1078
Brugia malayi	hypothetical protein	0.0314	0.8241	1
Giardia lamblia	Methionine aminopeptidase	0.0189	0.4605	1
Brugia malayi	hypothetical protein	0.0061	0.0883	0.098
Trypanosoma brucei	metallo-peptidase, Clan MA(E) Family M1	0.0083	0.1521	0.2071
Onchocerca volvulus		0.0033	0.0083	0.0181
Echinococcus multilocularis	aminopeptidase N	0.0164	0.3882	0.3561
Echinococcus granulosus	chromobox protein 1	0.0069	0.1117	0.0652
Trypanosoma cruzi	cytosolic leucyl aminopeptidase, putative	0.0068	0.1109	0.1011
Loa Loa (eye worm)	hypothetical protein	0.0103	0.2123	0.2123
Trypanosoma brucei	metallo-peptidase, Clan MF, Family M17	0.0068	0.1109	0.1011
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0362	0.9621	1
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0061	0.0883	0.0187
Schistosoma mansoni	immunophilin FK506 binding protein FKBP12	0.0055	0.0716	0.0623
Trichomonas vaginalis	immunophilin, putative	0.0055	0.0716	0.1088
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0083	0.1521	0.1437
Trypanosoma cruzi	metallo-peptidase, Clan MF, Family M17, putative	0.0068	0.1109	0.1011
Onchocerca volvulus		0.0033	0.0083	0.0181
Trypanosoma brucei	metallo-peptidase, Clan MG, Family M24	0.0189	0.4605	1
Trichomonas vaginalis	peptidylprolyl isomerase, putative	0.0055	0.0716	0.1088
Entamoeba histolytica	methionine aminopeptidase, putative	0.0189	0.4605	1
Wolbachia endosymbiont of Brugia malayi	leucyl aminopeptidase	0.0116	0.2473	0.5
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.0083	0.1521	0.1437
Trichomonas vaginalis	chromobox protein, putative	0.0069	0.1117	0.2006
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0083	0.1521	0.1078
Trichomonas vaginalis	chromobox protein, putative	0.0069	0.1117	0.2006
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0061	0.0883	0.0406
Echinococcus multilocularis	chromobox protein 1	0.0069	0.1117	0.0652
Echinococcus multilocularis	chromobox protein 1	0.0069	0.1117	0.0652
Mycobacterium tuberculosis	Probable aminopeptidase PepB	0.0116	0.2473	0.5
Trichomonas vaginalis	fk506-binding protein, putative	0.0055	0.0716	0.1088
Entamoeba histolytica	aminopeptidase, putative	0.0083	0.1521	0.2071
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP4	0.0055	0.0716	0.0231
Trypanosoma brucei	methionine aminopeptidase 2, putative	0.0189	0.4605	1
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.0375	1	1
Echinococcus granulosus	chromobox protein 1	0.0069	0.1117	0.0652
Schistosoma mansoni	immunophilin	0.0047	0.0497	0.0402
Schistosoma mansoni	immunophilin	0.0055	0.0716	0.0623
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-12	0.0055	0.0716	0.0716
Onchocerca volvulus		0.0061	0.0883	0.1918
Loa Loa (eye worm)	hypothetical protein	0.0049	0.055	0.055
Brugia malayi	Heterochromatin protein 1	0.0069	0.1117	0.1267
Mycobacterium ulcerans	aminopeptidase N PepN	0.0083	0.1521	0.4584
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0061	0.0883	0.0406
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59	0.0055	0.0716	0.0776
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0189	0.4605	1
Leishmania major	puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0061	0.0883	0.0429
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0083	0.1521	0.2933
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0083	0.1521	0.1078
Loa Loa (eye worm)	initiation factor 2-associated protein	0.0189	0.4605	0.4605
Brugia malayi	chromobox protein homolog 3	0.0039	0.0241	0.0194
Trypanosoma brucei	Aminopeptidase M1, putative	0.0083	0.1521	0.2071
Plasmodium falciparum	M1-family alanyl aminopeptidase, putative	0.0061	0.0883	0.0187
Echinococcus granulosus	leucine aminopeptidase protein	0.0116	0.2473	0.2079
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0083	0.1521	0.1078
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.0375	1	1
Brugia malayi	Peptidase family M1 containing protein	0.0164	0.3882	0.4656
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0099	0.0019
Trypanosoma cruzi	Aminopeptidase M1, putative	0.0083	0.1521	0.2071
Brugia malayi	initiation factor 2-associated protein.	0.0189	0.4605	0.5543
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0883	0.0883
Onchocerca volvulus		0.0164	0.3882	0.8429
Toxoplasma gondii	aminopeptidase N protein	0.0362	0.9621	1
Schistosoma mansoni	chromobox protein	0.0069	0.1117	0.1028
Schistosoma mansoni	immunophilin	0.0055	0.0716	0.0623
Loa Loa (eye worm)	TATA binding protein associated factor	0.0061	0.0883	0.0883
Treponema pallidum	peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB)	0.0055	0.0716	0.5
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0883	0.0883
Brugia malayi	Peptidase family M1 containing protein	0.0061	0.0883	0.098
Plasmodium falciparum	methionine aminopeptidase 2	0.0189	0.4605	0.4367
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0083	0.1521	0.1078
Onchocerca volvulus		0.0033	0.0083	0.0181
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0061	0.0883	0.0429
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.0061	0.0883	0.0429
Trypanosoma cruzi	aminopeptidase, putative	0.0061	0.0883	0.0429
Echinococcus multilocularis	peptidyl prolyl cis trans isomerase FKBP4	0.0055	0.0716	0.0231
Trypanosoma cruzi	aminopeptidase, putative	0.0083	0.1521	0.2071
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0061	0.0883	0.0429
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0083	0.1521	0.1078
Echinococcus granulosus	methionyl aminopeptidase 2	0.0189	0.4605	0.4323
Echinococcus granulosus	aminopeptidase N	0.0164	0.3882	0.3561
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0083	0.1521	0.2933
Onchocerca volvulus		0.0033	0.0083	0.0181
Trypanosoma brucei	Aminopeptidase M1, putative	0.0083	0.1521	0.2071

Activities

Activity type	Activity value	Assay description	Source	Reference
pKb (functional)	= 5.13	Inhibition of (-)-noradrenaline-induced contraction of rat thoracic aorta (Alpha-1D adrenergic receptor)	ChEMBL.	12672251
pKb (functional)	= 5.36	Inhibition of (-)-noradrenaline-induced contraction of rat prostatic vas deferens (alpha1A receptor)	ChEMBL.	12672251
pKb (functional)	= 5.77	Inhibition of (-)-phenylephrine-induced contraction of rat spleen (Alpha-1B adrenergic receptor )	ChEMBL.	12672251
pKb (functional)	= 5.13	Inhibition of (-)-noradrenaline-induced contraction of rat thoracic aorta (Alpha-1D adrenergic receptor)	ChEMBL.	12672251
pKb (functional)	= 5.36	Inhibition of (-)-noradrenaline-induced contraction of rat prostatic vas deferens (alpha1A receptor)	ChEMBL.	12672251
pKb (functional)	= 5.77	Inhibition of (-)-phenylephrine-induced contraction of rat spleen (Alpha-1B adrenergic receptor )	ChEMBL.	12672251
Selectivity (functional)	= 0.2	Selectivity given as ratio of pKb value against alpha1D receptor to pKb value against alpha1B receptor in rat	ChEMBL.	12672251
Selectivity (functional)	= 0.4	Selectivity given as ratio of pKb value against alpha1A receptor to pKb value against alpha1B receptor in rat	ChEMBL.	12672251
Selectivity (functional)	= 0.6	Selectivity given as ratio of pKb value against alpha1D receptor to pKb value against alpha1A receptor in rat	ChEMBL.	12672251

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: CHEMBL36270

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 51889