TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 535.583 | Formula: C27H37NO10
H donors: 4 H acceptors: 7 LogP: -0.07 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: COC(=O)C1=CC[C@@]23[C@@](CC1)(OC(=O)C)[C@@H](CC2)[C@@](OC3=O)(C)/C=C/C=C(/C(=O)NC(CO)(CO)CO)\C
InChi: 1S/C27H37NO10/c1-17(21(33)28-25(14-29,15-30)16-31)6-5-10-24(3)20-9-12-26(23(35)38-24)11-7-19(22(34)36-4)8-13-27(20,26)37-18(2)32/h5-7,10,20,29-31H,8-9,11-16H2,1-4H3,(H,28,33)/b10-5+,17-6+/t20-,24+,26+,27-/m0/s1
InChiKey: WSFFFLBGIKHZLL-VJONJRCSSA-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	beta LACTamase domain containing family member	0.0042	0.1119	0.8284
Echinococcus granulosus	lamin dm0	0.0028	0.0568	0.4205
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0179	0.0201
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0018	0.0179	0.1326
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0018	0.0179	0.0201
Loa Loa (eye worm)	cytochrome P450 family protein	0.0023	0.0391	0.0439
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0857	0.0964
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0042	0.1119	0.12
Brugia malayi	Cytochrome P450 family protein	0.0023	0.0391	0.0376
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.1119	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0112	0.0831
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.1119	0.5
Leishmania major	hypothetical protein, conserved	0.0042	0.1119	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0548	0.0616
Echinococcus granulosus	dna polymerase eta	0.0017	0.0133	0.0985
Trypanosoma brucei	DNA polymerase kappa, putative	0.0048	0.135	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0048	0.135	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0036	0.0893	0.6246
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0018	0.0179	0.0137
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0229	0.0792
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1119	0.1258
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0568	0.0638
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0018	0.0179	0.0137
Brugia malayi	ecdysteroid receptor	0.0018	0.0179	0.0137
Onchocerca volvulus		0.0042	0.1119	1
Echinococcus multilocularis	dna polymerase kappa	0.0048	0.135	1
Echinococcus multilocularis	lamin	0.0028	0.0568	0.4205
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.1119	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0179	0.0201
Trypanosoma brucei	unspecified product	0.004	0.1048	0.7519
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1119	0.1258
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0893	0.1004
Brugia malayi	ImpB/MucB/SamB family protein	0.0017	0.0133	0.0085
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0018	0.0179	0.0137
Toxoplasma gondii	ABC1 family protein	0.0042	0.1119	0.5
Mycobacterium tuberculosis	Probable hydrolase	0.0042	0.1119	0.0999
Echinococcus granulosus	GPCR family 2	0.0016	0.0112	0.0831
Brugia malayi	photoreceptor-specific nuclear receptor	0.0018	0.0179	0.0137
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0018	0.0179	0.1326
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0018	0.0179	0.0137
Trypanosoma brucei	DNA polymerase kappa, putative	0.0048	0.135	1
Onchocerca volvulus		0.0042	0.1119	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0018	0.0179	0.1326
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0024	0.0435	0.0306
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0112	0.0061
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0018	0.0179	0.0664
Schistosoma mansoni	nuclear hormone receptor	0.0018	0.0179	0.0664
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0018	0.0179	0.0137
Treponema pallidum	methylgalactoside ABC transporter, periplasmic galactose-binding protein (mglB-1)	0.0258	0.9666	0.5
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0018	0.0179	0.0201
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0238	0.8895	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0042	0.1119	0.8284
Brugia malayi	nuclear hormone receptor	0.0018	0.0179	0.0137
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0042	0.1119	0.1258
Trypanosoma brucei	DNA polymerase kappa, putative	0.0048	0.135	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0018	0.0179	0.0664
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0024	0.0435	0.3064
Brugia malayi	steroid hormone receptor	0.0018	0.0179	0.0137
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0112	0.0831
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0018	0.0179	0.0137
Trypanosoma brucei	DNA polymerase IV, putative	0.0048	0.135	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0179	0.0201
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0018	0.0179	0.0664
Mycobacterium ulcerans	DNA polymerase IV	0.0048	0.135	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0018	0.0179	0.0137
Brugia malayi	ImpB/MucB/SamB family protein	0.0017	0.0133	0.0085
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0017	0.0133	0.0206
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0015	0.0058	0.0066
Schistosoma mansoni	RAR-like nuclear receptor	0.0018	0.0179	0.0664
Mycobacterium leprae	Possible D-ribose-binding protein	0.0258	0.9666	1
Onchocerca volvulus		0.0028	0.0568	0.4137
Echinococcus granulosus	lamin	0.0028	0.0568	0.4205
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0048	0.135	1
Treponema pallidum	methylgalactoside ABC transporter, periplasmic galactose-binding protein (mglB-2)	0.0258	0.9666	0.5
Echinococcus granulosus	intermediate filament protein	0.0028	0.0568	0.4205
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0018	0.0179	0.0201
Brugia malayi	beta-lactamase family protein	0.0042	0.1119	0.12
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0568	0.0577
Trypanosoma brucei	DNA polymerase kappa, putative	0.0048	0.135	1
Echinococcus granulosus	FTZ F1 alpha	0.0018	0.0179	0.1326
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0018	0.0179	0.1326
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1119	0.1258
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0018	0.0179	0.1326
Giardia lamblia	DINP protein human, muc B family	0.0024	0.0435	0.5
Mycobacterium tuberculosis	Probable lipase LipE	0.0042	0.1119	0.0999
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0112	0.0061
Mycobacterium tuberculosis	Conserved protein	0.0042	0.1119	0.0999
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0112	0.0126
Echinococcus multilocularis	FTZ F1 alpha	0.0018	0.0179	0.1326
Schistosoma mansoni	thyroid hormone receptor	0.0018	0.0179	0.0664
Schistosoma mansoni	lamin	0.0028	0.0568	0.4526
Schistosoma mansoni	coup transcription factor	0.0018	0.0179	0.0664
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0018	0.0179	0.0201
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0018	0.0179	0.0137
Trypanosoma brucei	DNA polymerase kappa, putative	0.0048	0.135	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0036	0.0893	0.6246
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0017	0.0133	0.0985
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0179	0.0201
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0017	0.0133	0.0206
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0018	0.0179	0.0201
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0018	0.0179	0.0201
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0018	0.0179	0.1326
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0048	0.135	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0018	0.0179	0.0137
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0568	0.0638
Brugia malayi	nuclear receptor NHR-88	0.0018	0.0179	0.0137
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.0857	0.0904
Schistosoma mansoni	DNA polymerase eta	0.0017	0.0133	0.0206
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0017	0.0133	0.015
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0179	0.0201
Mycobacterium tuberculosis	Conserved protein	0.0042	0.1119	0.0999
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0179	0.0201
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0018	0.0179	0.0137
Echinococcus granulosus	ecdysone induced protein 78C	0.0018	0.0179	0.1326
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0048	0.135	1
Schistosoma mansoni	lamin	0.0028	0.0568	0.4526
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0112	0.0126
Trypanosoma brucei	DNA polymerase IV, putative	0.0048	0.135	1
Schistosoma mansoni	intermediate filament proteins	0.0028	0.0568	0.4526
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0112	0.0831
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1119	0.1258
Loa Loa (eye worm)	beta-lactamase	0.0042	0.1119	0.1258
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1499	0.1685
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0018	0.0179	0.0664
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0018	0.0179	0.0664
Onchocerca volvulus		0.0028	0.0568	0.4137
Brugia malayi	intermediate filament protein	0.0028	0.0568	0.0577
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0017	0.0133	0.5
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0042	0.1119	0.0999
Trypanosoma brucei	DNA polymerase kappa, putative	0.0024	0.0435	0.2481
Brugia malayi	beta-lactamase	0.0042	0.1119	0.12
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0179	0.0201
Trypanosoma brucei	DNA polymerase IV, putative	0.004	0.1048	0.7519
Trichomonas vaginalis	DNA polymerase eta, putative	0.0048	0.135	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0568	0.0638
Trypanosoma brucei	DNA polymerase kappa, putative	0.0048	0.135	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0179	0.0201
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0018	0.0179	0.1326
Brugia malayi	beta-lactamase family protein	0.0042	0.1119	0.12
Mycobacterium tuberculosis	Probable esterase LipL	0.0042	0.1119	0.0999
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0018	0.0179	0.0201
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0018	0.0179	0.1326
Mycobacterium ulcerans	DNA polymerase IV	0.0048	0.135	1
Echinococcus granulosus	dna polymerase kappa	0.0048	0.135	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0018	0.0179	0.0664
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0018	0.0179	0.1326
Trypanosoma brucei	hypothetical protein, conserved	0.0042	0.1119	0.8097
Schistosoma mansoni	retinoic acid receptor RXR	0.0018	0.0179	0.0664
Brugia malayi	follicle stimulating hormone receptor	0.0238	0.8895	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.1499	0.163
Echinococcus multilocularis	ecdysone induced protein 78C	0.0018	0.0179	0.1326
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0229	0.0792
Loa Loa (eye worm)	steroid hormone receptor	0.0018	0.0179	0.0201
Brugia malayi	Steroid receptor seven-up type 2	0.0018	0.0179	0.0137
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0042	0.1119	0.0999
Trypanosoma brucei	DNA polymerase kappa, putative	0.0048	0.135	1
Echinococcus multilocularis	dna polymerase eta	0.0017	0.0133	0.0985
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0229	0.0792
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0017	0.0133	0.0985
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0112	0.0831
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0018	0.0179	0.0137
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0018	0.0179	0.1326
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0042	0.1119	0.0999
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1119	0.1258
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0048	0.135	1
Mycobacterium tuberculosis	Conserved protein	0.0042	0.1119	0.0999
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0018	0.0179	0.1326
Schistosoma mansoni	thyroid hormone receptor	0.0018	0.0179	0.0664
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0133	0.015
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.1499	0.163
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0018	0.0179	0.1326
Trypanosoma brucei	DNA polymerase kappa, putative	0.0048	0.135	1
Leishmania major	DNA polymerase kappa, putative	0.0024	0.0435	0.3064
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.1119	0.8097
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.1499	0.1685
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0018	0.0179	0.0137
Echinococcus multilocularis	musashi	0.0028	0.0568	0.4205
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0018	0.0179	0.0664
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0018	0.0179	0.0137
Brugia malayi	polk-prov protein	0.0036	0.0893	0.0945
Mycobacterium tuberculosis	Probable lipase LipD	0.0042	0.1119	0.0999
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0018	0.0179	0.0137
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0048	0.135	1
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0112	0.0831
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1119	0.1258
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0018	0.0179	0.1326
Echinococcus multilocularis	lamin dm0	0.0028	0.0568	0.4205
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.1119	0.8097
Schistosoma mansoni	hypothetical protein	0.0035	0.0857	0.7401
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0018	0.0179	0.1326
Onchocerca volvulus		0.0042	0.1119	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.01 uM	Antiproliferative activity against human HL60 cells by SRB assay	ChEMBL.	18078313
IC50 (functional)	= 1.01 uM	Antiproliferative activity against human HL60 cells by SRB assay	ChEMBL.	18078313
IC50 (functional)	= 3.846 uM	Antiproliferative activity against human A459 cells by SRB assay	ChEMBL.	18078313
IC50 (ADMET)	> 5 uM	Antiproliferative activity against HMEC1 cells by SRB assay	ChEMBL.	18078313

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	18078313

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

PubChem: 24755263

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 502135