TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 391.458 | Formula: C21H29NO6
H donors: 0 H acceptors: 3 LogP: 2.41 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)[C@@]1(CCC(=O)OC(C)(C)C)[C@@H](C)C(=O)N1Cc1ccc(cc1)OC
InChi: 1S/C21H29NO6/c1-14-18(24)22(13-15-7-9-16(26-5)10-8-15)21(14,19(25)27-6)12-11-17(23)28-20(2,3)4/h7-10,14H,11-13H2,1-6H3/t14-,21+/m0/s1
InChiKey: FOGRDLRBGQSAET-LHSJRXKWSA-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
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0323	0.9395	1
Echinococcus granulosus	tar DNA binding protein	0.0128	0.2886	0.2886
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0092	0.1699	0.4533
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0049	0.0256	0.0256
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0049	0.0256	0.0256
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.026	0.0695
Brugia malayi	RNA recognition motif domain containing protein	0.0128	0.2886	0.7701
Schistosoma mansoni	tar DNA-binding protein	0.0128	0.2886	0.2886
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.026	0.026
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0323	0.9395	1
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0158	0.3894	0.5
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0049	0.0256	0.0683
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.026	0.026
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0092	0.1699	0.1699
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0158	0.3894	1
Giardia lamblia	Fructose-bisphosphate aldolase	0.0323	0.9395	1
Schistosoma mansoni	hypothetical protein	0.0105	0.2132	0.2132
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0041	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0128	0.2886	0.2886
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0323	0.9395	1
Loa Loa (eye worm)	hypothetical protein	0.0092	0.1699	0.4533
Schistosoma mansoni	hypothetical protein	0.0049	0.0256	0.0256
Brugia malayi	RNA binding protein	0.0128	0.2886	0.7701
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0041	0	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0128	0.2886	0.7701
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0323	0.9395	1
Schistosoma mansoni	hypothetical protein	0.0341	1	1
Echinococcus multilocularis	GPCR, family 2	0.0049	0.0256	0.0256
Schistosoma mansoni	tar DNA-binding protein	0.0128	0.2886	0.2886
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0041	0	0.5
Echinococcus granulosus	L aminoadipate semialdehyde	0.0092	0.1699	0.1699
Echinococcus multilocularis	tar DNA binding protein	0.0128	0.2886	0.2886
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0323	0.9395	1
Brugia malayi	TAR-binding protein	0.0128	0.2886	0.7701
Brugia malayi	latrophilin 2 splice variant baaae	0.0105	0.2132	0.5688
Schistosoma mansoni	hypothetical protein	0.0049	0.0256	0.0256
Brugia malayi	Latrophilin receptor protein 2	0.0049	0.0256	0.0683
Schistosoma mansoni	hypothetical protein	0.0049	0.0256	0.0256
Loa Loa (eye worm)	hypothetical protein	0.0105	0.2132	0.5688
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0153	0.3748	1
Echinococcus multilocularis	geminin	0.0341	1	1
Echinococcus granulosus	GPCR family 2	0.0049	0.0256	0.0256
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0049	0.0256	0.0683
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0323	0.9395	1
Schistosoma mansoni	hypothetical protein	0.0049	0.0256	0.0256
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.026	0.026
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0049	0.0256	0.0256
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0041	0	0.5
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0323	0.9395	1
Loa Loa (eye worm)	hypothetical protein	0.0153	0.3748	1
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0041	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0128	0.2886	0.2886
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0128	0.2886	0.7701
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.026	0.026
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0153	0.3748	1
Treponema pallidum	fructose-bisphosphate aldolase	0.0323	0.9395	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.026	0.026
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0323	0.9395	1
Toxoplasma gondii	exonuclease III APE	0.0041	0	0.5
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0092	0.1699	0.1699
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0041	0	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0049	0.0256	0.0256
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.026	0.026
Loa Loa (eye worm)	RNA binding protein	0.0128	0.2886	0.7701
Schistosoma mansoni	hypothetical protein	0.0341	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0128	0.2886	0.2886
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0153	0.3748	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0323	0.9395	1
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0041	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0256	0.0683
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.026	0.026
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0158	0.3894	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.026	0.0695
Onchocerca volvulus		0.0092	0.1699	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0323	0.9395	1

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	= 18.2 uM	Cytotoxicity against human MDA-MB-231 cells after 72 hrs by SRB assay	ChEMBL.	21885166
GI50 (functional)	= 21 uM	Cytotoxicity against human HT-29 cells after 72 hrs by SRB assay	ChEMBL.	21885166
GI50 (functional)	> 23 uM	Cytotoxicity against human A549 cells after 72 hrs by SRB assay	ChEMBL.	21885166

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: CHEMBL1831312

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1117780