TDR Targets

Basic information

Technical information

TDR Targets ID: 1788926
Name: [1-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy -1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan -2-yl]azanium chloride
MW: 416.853 | Formula: C18H25ClN2O7
H donors: 2 H acceptors: 4 LogP: 1.44 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)[C@@H](NC(=O)C(N)(C)C)Cc1ccc(c(c1)OC(=O)C)OC(=O)C.Cl
InChi: 1S/C18H24N2O7.ClH/c1-10(21)26-14-7-6-12(9-15(14)27-11(2)22)8-13(16(23)25-5)20-17(24)18(3,4)19;/h6-7,9,13H,8,19H2,1-5H3,(H,20,24);1H/t13-;/m0./s1
InChiKey: NRMWMDQCGXQOPA-ZOWNYOTGSA-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

[2-[[(1S)-1-[(3,4-diacetoxyphenyl)methyl]-2-methoxy-2-oxo-ethyl]amino]-1,1-dimethyl-2-oxo-ethyl]ammonium chloride
[2-[[(1S)-1-[(3,4-diacetoxyphenyl)methyl]-2-methoxy-2-oxoethyl]amino]-1,1-dimethyl-2-oxoethyl]ammonium chloride
[2-[[(1S)-1-(3,4-diacetoxybenzyl)-2-keto-2-methoxy-ethyl]amino]-2-keto-1,1-dimethyl-ethyl]ammonium chloride
[1-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxo-propan-2-yl]amino]-2-methyl-1-oxo-propan-2-yl]azanium chloride

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
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0187	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.0187	1
Trichomonas vaginalis	adenylate cyclase type, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0019	0.0048	0.5
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.0187	1
Plasmodium falciparum	acyl-CoA synthetase	0.0018	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0187	0.0343
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0019	0.0048	0.5
Schistosoma mansoni	cellular tumor antigen P53	0.0049	0.0991	1
Onchocerca volvulus		0.0192	0.5461	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0.0187	1
Trichomonas vaginalis	adenylate cyclase, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	adenylate cyclase, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	adenylate cyclase, putative	0.0019	0.0048	0.5
Trypanosoma brucei	STE group serine/threonine-protein kinase, putative	0.0021	0.0089	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	hypothetical protein	0.0019	0.0048	0.5
Trichomonas vaginalis	adenylate cyclase, putative	0.0019	0.0048	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0187	1
Loa Loa (eye worm)	CAMK/CAMKL/PASK protein kinase	0.0192	0.5461	1
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0048	0.5
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0991	0.1815
Trichomonas vaginalis	adenylate cyclase, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0048	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	adenylate cyclase, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	adenylate cyclase type III, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	intestinal guanylate cyclase, putative	0.0019	0.0048	0.5
Mycobacterium ulcerans	hypothetical protein	0.0024	0.0187	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.0187	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0048	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0019	0.0048	0.5
Entamoeba histolytica	acyl-coA synthetase, putative	0.0024	0.0187	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	adenylate cyclase type IX, putative	0.0019	0.0048	0.5
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.0187	1
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0048	0.5
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0048	0.5
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0048	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0019	0.0048	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0048	0.0088
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0048	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0187	0.0343
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0187	1
Trichomonas vaginalis	soluble guanylate cyclase gcy, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	adenylate cyclase type, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	adenylate cyclase, putative	0.0019	0.0048	0.5
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0.0187	1
Trichomonas vaginalis	guanylate cyclase, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	adenylate cyclase, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	soluble guanylate cyclase gcy, putative	0.0019	0.0048	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0187	1
Trichomonas vaginalis	guanylate cyclase, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	adenylate cyclase type IX, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0019	0.0048	0.5
Onchocerca volvulus		0.0049	0.0991	0.1525
Echinococcus multilocularis	tumor protein p63	0.0337	1	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.0018	0	0.5
Trichomonas vaginalis	soluble guanylate cyclase gcy, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	adenylate cyclase type IX, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	adenylate cyclase, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0019	0.0048	0.5
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0187	0.5
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.0187	0.5
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0187	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0048	0.5
Trichomonas vaginalis	adenylyl cyclase type V, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0048	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	adenylate cyclase, putative	0.0019	0.0048	0.5
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0.0187	1
Trichomonas vaginalis	adenylate cyclase type VI, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	adenylate cyclase type, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0019	0.0048	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0187	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0187	0.5
Trichomonas vaginalis	adenylate cyclase type vIII, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	guanylate cyclase beta 1 subunit, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	adenylate cyclase, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	soluble guanylate cyclase gcy, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	adenylate cyclase type IX, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	adenylate cyclase type III, putative	0.0019	0.0048	0.5
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.0187	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0.0187	1
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0048	0.5
Trichomonas vaginalis	adenylate cyclase, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	soluble guanylate cyclase gcy, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	adenylate cyclase, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0019	0.0048	0.5
Trichomonas vaginalis	guanylate cyclase beta 2 subunit, putative	0.0019	0.0048	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0187	1
Trichomonas vaginalis	adenylate cyclase, putative	0.0019	0.0048	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0187	0.0343

Activities

No activities found for this compound.

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: CHEMBL2425103

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1788926