TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 740.8 | Formula: C38H51F3O11
H donors: 0 H acceptors: 7 LogP: 4.99 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: CC(=O)O[C@@H]1C[C@@]2([C@]([C@H]1[C@](C(=O)CCC(OC(=O)C)(C)C)(OC(=O)C(F)(F)F)C)(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1C[C@@H](C(=O)C2(C)C)OC(=O)C)C)C
InChi: 1S/C38H51F3O11/c1-19(42)49-24-16-23-22(33(6,7)30(24)47)12-13-26-34(8)17-25(50-20(2)43)29(35(34,9)18-28(46)36(23,26)10)37(11,52-31(48)38(39,40)41)27(45)14-15-32(4,5)51-21(3)44/h12,23-26,29H,13-18H2,1-11H3/t23-,24+,25-,26+,29+,34+,35-,36+,37+/m1/s1
InChiKey: ILMONTOLZKGHGS-VCGOHJQOSA-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
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.001	0.0041	0.118
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0347	0.0347
Mycobacterium ulcerans	lipase LipI	0.0019	0.0124	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0041	0.118
Loa Loa (eye worm)	hypothetical protein	0.001	0.0041	0.0041
Mycobacterium ulcerans	lipase LipH	0.0019	0.0124	0.5
Echinococcus multilocularis	hormone sensitive lipase	0.1139	1	1
Leishmania major	ecotin, putative	0.0019	0.0124	0.5
Loa Loa (eye worm)	aryl-acylamidase	0.0019	0.0124	0.0124
Mycobacterium tuberculosis	Probable non lipolytic carboxylesterase NlhH	0.0019	0.0124	0.5
Loa Loa (eye worm)	steroid hormone receptor	0.001	0.0041	0.0041
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0347	0.0347
Brugia malayi	nuclear receptor NHR-88	0.001	0.0041	0.118
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.0041	0.0041
Trypanosoma cruzi	Isoprenylcysteine alpha-carbonyl methylesterase, putative	0.0019	0.0124	0.5
Loa Loa (eye worm)	ammd protein	0.0019	0.0124	0.0124
Brugia malayi	ecdysteroid receptor	0.001	0.0041	0.118
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0347	0.0347
Toxoplasma gondii	alpha/beta hydrolase fold domain-containing protein	0.0019	0.0124	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0041	0.118
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0041	0.0041
Mycobacterium tuberculosis	Probable carboxylesterase LipQ	0.0019	0.0124	0.5
Mycobacterium ulcerans	acetyl hydrolase MbtJ	0.0019	0.0124	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0041	0.118
Mycobacterium leprae	Possible lipase LipU	0.0019	0.0124	0.5
Trichomonas vaginalis	Esterase, putative	0.0019	0.0124	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0.0041	0.0041
Loa Loa (eye worm)	hypothetical protein	0.001	0.0041	0.0041
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.0041	0.0041
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0041	0.0041
Brugia malayi	steroid hormone receptor	0.001	0.0041	0.118
Mycobacterium ulcerans	esterase LipC	0.0019	0.0124	0.5
Trichomonas vaginalis	Esterase, putative	0.0019	0.0124	0.5
Loa Loa (eye worm)	hypothetical protein	0.001	0.0041	0.0041
Mycobacterium tuberculosis	Probable acetyl-hydrolase/esterase LipR	0.0019	0.0124	0.5
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.0041	0.0041
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.001	0.0041	0.118
Trypanosoma cruzi	Alpha/beta hydrolase domain-containing protein	0.0019	0.0124	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.0041	0.0041
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.0041	0.0041
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.0041	0.0041
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0.0041	0.0041
Onchocerca volvulus		0.0019	0.0124	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.0041	0.0041
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.0041	0.0041
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.1139	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.001	0.0041	0.118
Loa Loa (eye worm)	hypothetical protein	0.001	0.0041	0.0041
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0347	0.0347
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0347	0.0347
Mycobacterium ulcerans	esterase LipW	0.0019	0.0124	0.5
Loa Loa (eye worm)	hypothetical protein	0.001	0.0041	0.0041
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0019	0.0124	0.0124
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0.0041	0.118
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0041	0.118
Mycobacterium ulcerans	carboxylesterase LipQ	0.0019	0.0124	0.5
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.0041	0.0041
Mycobacterium tuberculosis	Probable lipase/esterase LipN	0.0019	0.0124	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0347	0.0347
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.0041	0.0041
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0041	0.118
Trypanosoma brucei	Isoprenylcysteine alpha-carbonyl methylesterase, putative	0.0019	0.0124	0.5
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.1139	1	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.001	0.0041	0.118
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.0041	0.0041
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.0041	0.0041
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0041	0.118
Mycobacterium tuberculosis	Probable esterase LipM	0.0019	0.0124	0.5
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.1139	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0041	0.0041
Mycobacterium tuberculosis	Probable esterase/lipase LipF	0.0019	0.0124	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.0347	1
Mycobacterium ulcerans	membrane-bound esterase LipM	0.0019	0.0124	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.001	0.0041	0.118
Toxoplasma gondii	alpha/beta hydrolase fold domain-containing protein	0.0019	0.0124	0.5
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.0041	0.0041
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.0041	0.0041
Trypanosoma cruzi	Isoprenylcysteine alpha-carbonyl methylesterase, putative	0.0019	0.0124	0.5
Mycobacterium tuberculosis	Probable lipase LipH	0.0019	0.0124	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0347	0.0347
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0041	0.0041
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.0041	0.0041
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0.0041	0.0041
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0041	0.0041
Brugia malayi	aryl-acylamidase	0.0019	0.0124	0.3588
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0041	0.0041
Mycobacterium ulcerans	esterase LipO	0.0019	0.0124	0.5
Loa Loa (eye worm)	hypothetical protein	0.001	0.0041	0.0041
Mycobacterium ulcerans	lipase LipU	0.0019	0.0124	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.001	0.0041	0.118
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.0041	0.0041
Mycobacterium tuberculosis	Probable esterase LipO	0.0019	0.0124	0.5
Mycobacterium ulcerans	hypothetical protein	0.0019	0.0124	0.5
Brugia malayi	Steroid receptor seven-up type 2	0.001	0.0041	0.118
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.001	0.0041	0.0041
Schistosoma mansoni	coup transcription factor	0.001	0.0041	0.0041
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.0041	0.0041
Brugia malayi	nuclear hormone receptor	0.001	0.0041	0.118
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0124	0.5
Mycobacterium tuberculosis	Possible esterase LipW	0.0019	0.0124	0.5
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.0041	0.0041
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0041	0.0041
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.0041	0.0041
Mycobacterium tuberculosis	Possible lipase LipU	0.0019	0.0124	0.5
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.0041	0.0041
Loa Loa (eye worm)	hypothetical protein	0.001	0.0041	0.0041
Treponema pallidum	N-acetylphosphinothricin-tripetide-deacetylase	0.0019	0.0124	0.5
Mycobacterium ulcerans	lipase/esterase LipN	0.0019	0.0124	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0.0041	0.0041
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0.0041	0.0041
Trypanosoma cruzi	serine peptidase, Clan SC, Family S9D	0.0019	0.0124	0.5
Echinococcus granulosus	FTZ F1 alpha	0.001	0.0041	0.0041
Mycobacterium tuberculosis	Putative acetyl hydrolase MbtJ	0.0019	0.0124	0.5
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.0041	0.0041
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0.0041	0.0041
Echinococcus multilocularis	thyroid hormone receptor alpha	0.001	0.0041	0.0041
Loa Loa (eye worm)	hypothetical protein	0.001	0.0041	0.0041
Mycobacterium ulcerans	esterase/lipase	0.0019	0.0124	0.5
Loa Loa (eye worm)	hypothetical protein	0.1139	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.001	0.0041	0.118
Trichomonas vaginalis	Esterase, putative	0.0019	0.0124	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.0347	0.0347
Mycobacterium tuberculosis	Probable esterase LipC	0.0019	0.0124	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.001	0.0041	0.118
Leishmania major	hypothetical protein, conserved	0.0019	0.0124	0.5
Mycobacterium ulcerans	lipase LipU	0.0019	0.0124	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 100 uM	Cytotoxicity against human A549 cells after 48 hrs by MTT assay	ChEMBL.	22472043

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: CHEMBL2017894

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 1639769