TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 479.497 | Formula: C27H26FNO6
H donors: 2 H acceptors: 1 LogP: 4.56 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(cc(c1O)OC)[C@@H]1[C@H]2COCC2[C@@H](c2c1cc1OCOc1c2)Nc1ccc(cc1)F
InChi: 1S/C27H26FNO6/c1-31-23-7-14(8-24(32-2)27(23)30)25-17-9-21-22(35-13-34-21)10-18(17)26(20-12-33-11-19(20)25)29-16-5-3-15(28)4-6-16/h3-10,19-20,25-26,29-30H,11-13H2,1-2H3/t19-,20?,25-,26+/m0/s1
InChiKey: VLPHGXXQYKICOE-PBXIXSDQSA-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	glucosylceramidase, putative	0.0191	0.4	0.11
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0159	0.3259	0.325
Brugia malayi	hypothetical protein	0.0131	0.262	0.262
Loa Loa (eye worm)	CYP4Cod1	0.0018	0.0013	0.0013
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0451	1	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0032	0.0344	0.0344
Schistosoma mansoni	Tata binding protein associated factor (M01 family)	0.0159	0.3259	0.325
Loa Loa (eye worm)	cytochrome P450 family protein	0.0018	0.0013	0.0013
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.0159	0.3259	0.325
Schistosoma mansoni	hypothetical protein	0.0019	0.0036	0.0023
Trichomonas vaginalis	glucosylceramidase, putative	0.0276	0.5962	0.4011
Loa Loa (eye worm)	cytochrome P450 family protein	0.0018	0.0013	0.0013
Trypanosoma cruzi	Aminopeptidase M1, putative	0.0451	1	1
Loa Loa (eye worm)	cytochrome P450	0.0018	0.0013	0.0013
Trypanosoma cruzi	aminopeptidase, putative	0.0159	0.3259	0.325
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.0159	0.3259	0.325
Trichomonas vaginalis	glucosylceramidase, putative	0.0181	0.3776	0.0767
Trichomonas vaginalis	glucosylceramidase, putative	0.0181	0.3776	0.0767
Schistosoma mansoni	lamin	0.0032	0.0344	0.0331
Mycobacterium leprae	conserved hypothetical protein	0.0025	0.0179	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0539	0.0539
Loa Loa (eye worm)	intermediate filament protein	0.0032	0.0344	0.0344
Schistosoma mansoni	intermediate filament proteins	0.0032	0.0344	0.0331
Trypanosoma cruzi	aminopeptidase, putative	0.0451	1	1
Loa Loa (eye worm)	hypothetical protein	0.0089	0.1651	0.1651
Brugia malayi	Peptidase family M1 containing protein	0.0451	1	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0036	0.0023
Schistosoma mansoni	family M1 non-peptidase homologue (M01 family)	0.0293	0.6345	0.634
Trichomonas vaginalis	glucosylceramidase, putative	0.0276	0.5962	0.4011
Schistosoma mansoni	lamin	0.0032	0.0344	0.0331
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0451	1	1
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.0451	1	1
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.0293	0.6345	0.634
Plasmodium falciparum	M1-family alanyl aminopeptidase	0.0159	0.3259	1
Schistosoma mansoni	hypothetical protein	0.0019	0.0036	0.0023
Toxoplasma gondii	4'-phosphopantetheinyl transferase superfamily protein	0.0025	0.0179	0.051
Loa Loa (eye worm)	hypothetical protein	0.0293	0.6345	0.6345
Trypanosoma brucei	aminopeptidase, putative	0.0159	0.3259	0.325
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0089	0.1651	0.1639
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0159	0.3259	0.325
Brugia malayi	Cytochrome P450 family protein	0.0018	0.0013	0.0013
Loa Loa (eye worm)	aminopeptidase N	0.0451	1	1
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0036	0.0036
Echinococcus multilocularis	geminin	0.0192	0.4038	0.403
Loa Loa (eye worm)	hypothetical protein	0.0269	0.5792	0.5792
Treponema pallidum	4'-phosphopantetheinyl transferase	0.0025	0.0179	0.5
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0159	0.3259	0.3259
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0451	1	1
Toxoplasma gondii	aminopeptidase N, putative	0.0159	0.3259	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0451	1	1
Onchocerca volvulus		0.0451	1	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0036	0.0023
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0451	1	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0451	1	1
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.0159	0.3259	0.3259
Schistosoma mansoni	hypothetical protein	0.0019	0.0036	0.0023
Onchocerca volvulus	Huntingtin homolog	0.0131	0.262	0.2357
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0451	1	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0059	0.0972	0.0972
Schistosoma mansoni	hypothetical protein	0.0041	0.0539	0.0526
Loa Loa (eye worm)	hypothetical protein	0.0293	0.6345	0.6345
Trypanosoma brucei	Aminopeptidase M1, putative	0.0451	1	1
Brugia malayi	intermediate filament protein	0.0032	0.0344	0.0344
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0055	0.0866	0.0866
Brugia malayi	hypothetical protein	0.0269	0.5792	0.5792
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0089	0.1651	0.1651
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0089	0.1651	0.1639
Wolbachia endosymbiont of Brugia malayi	4'-phosphopantetheinyl transferase	0.0025	0.0179	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0276	0.5962	0.4011
Onchocerca volvulus		0.0451	1	1
Echinococcus granulosus	lamin dm0	0.0032	0.0344	0.0331
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0036	0.0023
Onchocerca volvulus		0.0089	0.1651	0.1353
Onchocerca volvulus		0.0055	0.0866	0.054
Trypanosoma brucei	metallo-peptidase, Clan MA(E) Family M1	0.0451	1	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0032	0.0344	0.0344
Loa Loa (eye worm)	hypothetical protein	0.0032	0.033	0.033
Echinococcus multilocularis	lamin dm0	0.0032	0.0344	0.0331
Mycobacterium ulcerans	aminopeptidase N PepN	0.0159	0.3259	0.325
Trichomonas vaginalis	glucosylceramidase, putative	0.0181	0.3776	0.0767
Trichomonas vaginalis	glucosylceramidase, putative	0.0181	0.3776	0.0767
Echinococcus granulosus	L aminoadipate semialdehyde	0.0089	0.1651	0.1639
Chlamydia trachomatis	holo [acyl-carrier protein] synthase	0.0025	0.0179	0.5
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0972	0.0972
Brugia malayi	Cytochrome P450 family protein	0.0018	0.0013	0.0013
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0059	0.0972	0.0972
Loa Loa (eye worm)	hypothetical protein	0.0293	0.6345	0.6345
Brugia malayi	TATA binding protein associated factor	0.0159	0.3259	0.3259
Loa Loa (eye worm)	hypothetical protein	0.0159	0.3259	0.3259
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0451	1	1
Brugia malayi	MH2 domain containing protein	0.0136	0.2728	0.2728
Loa Loa (eye worm)	hypothetical protein	0.0159	0.3259	0.3259
Trichomonas vaginalis	glucosylceramidase, putative	0.0181	0.3776	0.0767
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0276	0.5963	0.5963
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0451	1	1
Loa Loa (eye worm)	hypothetical protein	0.0159	0.3259	0.3259
Loa Loa (eye worm)	hypothetical protein	0.0131	0.262	0.262
Brugia malayi	Peptidase family M1 containing protein	0.0159	0.3259	0.3259
Schistosoma mansoni	survival motor neuron protein	0.0055	0.0866	0.0853
Trypanosoma brucei	Aminopeptidase M1, putative	0.0451	1	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0036	0.0036
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0344	0.0344
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0451	1	1
Echinococcus granulosus	geminin	0.0192	0.4038	0.403
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0036	0.0023
Schistosoma mansoni	hypothetical protein	0.0055	0.0866	0.0853
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0276	0.5962	0.5962
Loa Loa (eye worm)	cytochrome P450 family protein	0.0018	0.0013	0.0013
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0451	1	1
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0451	1	1
Brugia malayi	Cytochrome P450 family protein	0.0018	0.0013	0.0013
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.0451	1	1
Toxoplasma gondii	aminopeptidase n, putative	0.0159	0.3259	1
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0159	0.3259	0.325
Mycobacterium ulcerans	4'-phosphopantetheinyl transferase	0.0025	0.0179	0.0166
Toxoplasma gondii	4'-phosphopantetheinyl transferase domain-containing protein	0.0025	0.0179	0.051
Echinococcus granulosus	leukotriene A 4 hydrolase	0.0159	0.3259	0.325
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0276	0.5962	0.5962
Echinococcus multilocularis	musashi	0.0032	0.0344	0.0331
Brugia malayi	hypothetical protein	0.0451	1	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0136	0.2728	0.2728
Echinococcus granulosus	aminopeptidase N	0.0451	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0181	0.3776	0.0767
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0036	0.0036
Trypanosoma brucei	hypothetical protein, conserved	0.0025	0.0179	0.0166
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.0159	0.3259	0.325
Echinococcus granulosus	survival motor neuron protein 1	0.0269	0.5792	0.5786
Schistosoma mansoni	hypothetical protein	0.0192	0.4038	0.403
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0451	1	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0451	1	1
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0159	0.3259	1
Loa Loa (eye worm)	hypothetical protein	0.0131	0.262	0.262
Echinococcus granulosus	GPCR family 2	0.0019	0.0036	0.0023
Brugia malayi	Cytochrome P450 family protein	0.0018	0.0013	0.0013
Trichomonas vaginalis	glucosylceramidase, putative	0.0191	0.4	0.11
Schistosoma mansoni	hypothetical protein	0.0192	0.4038	0.403
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0159	0.3259	0.325
Trichomonas vaginalis	glucosylceramidase, putative	0.0276	0.5962	0.4011
Echinococcus granulosus	lamin	0.0032	0.0344	0.0331
Mycobacterium tuberculosis	holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie	0.0025	0.0179	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0293	0.6345	0.634
Leishmania major	puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0159	0.3259	0.325
Schistosoma mansoni	hypothetical protein	0.0019	0.0036	0.0023
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0059	0.0972	0.0972
Brugia malayi	cytochrome P450	0.0018	0.0013	0.0013
Toxoplasma gondii	aminopeptidase N protein	0.0159	0.3259	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0181	0.3776	0.0767
Onchocerca volvulus	Huntingtin homolog	0.0131	0.262	0.2357
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0539	0.0539
Loa Loa (eye worm)	MH2 domain-containing protein	0.0136	0.2728	0.2728
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0159	0.3259	0.325
Echinococcus multilocularis	lamin	0.0032	0.0344	0.0331
Mycobacterium ulcerans	phosphopantetheinyl transferase, PptII	0.0025	0.0179	0.0166
Leishmania major	phosphopantetheinyl transferase-like protein	0.0025	0.0179	0.0166
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0451	1	1
Echinococcus granulosus	intermediate filament protein	0.0032	0.0344	0.0331
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0036	0.0036
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0036	0.0023
Entamoeba histolytica	aminopeptidase, putative	0.0451	1	1
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0159	0.3259	0.325
Echinococcus multilocularis	survival motor neuron protein 1	0.0269	0.5792	0.5786
Brugia malayi	hypothetical protein	0.0159	0.3259	0.3259
Echinococcus multilocularis	aminopeptidase N	0.0451	1	1
Brugia malayi	follicle stimulating hormone receptor	0.0276	0.5963	0.5963
Mycobacterium ulcerans	aminopeptidase N PepN	0.0451	1	1
Onchocerca volvulus		0.0159	0.3259	0.3019
Trichomonas vaginalis	glucosylceramidase, putative	0.0276	0.5962	0.4011
Loa Loa (eye worm)	TATA binding protein associated factor	0.0159	0.3259	0.3259
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0159	0.3259	1
Plasmodium falciparum	M1-family alanyl aminopeptidase, putative	0.0159	0.3259	1
Onchocerca volvulus	Glucosylceramidase homolog	0.0181	0.3776	0.3554
Trichomonas vaginalis	glucosylceramidase, putative	0.0276	0.5962	0.4011
Schistosoma mansoni	aminopeptidase A (M01 family)	0.0159	0.3259	0.325

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-6.312	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-6.273	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-6.125	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.989	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.699	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.465	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.116	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL2374699

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1766583