TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 494.576 | Formula: C29H34O7
H donors: 1 H acceptors: 3 LogP: 6.42 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1c2C(=O)Oc3c(Oc2ccc1[C@H](CC(C)C)O)c(cc(c3)C)OC(=O)C1(C)C2CCC1CC2
InChi: 1S/C29H34O7/c1-15(2)12-20(30)19-10-11-21-24(25(19)33-5)27(31)35-22-13-16(3)14-23(26(22)34-21)36-28(32)29(4)17-6-7-18(29)9-8-17/h10-11,13-15,17-18,20,30H,6-9,12H2,1-5H3/t17?,18?,20-,29?/m0/s1
InChiKey: JDQUTMPIFMBNFI-JRMCSDFJSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	cholesteryl ester transfer protein, plasma	Starlite/ChEMBL	References

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
Trypanosoma cruzi	amidase, putative	0.004	0	0.5
Mycobacterium leprae	PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A)	0.004	0	0.5
Onchocerca volvulus		0.0041	0.0033	0.5
Wolbachia endosymbiont of Brugia malayi	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.004	0	0.5
Mycobacterium ulcerans	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.004	0	0.5
Chlamydia trachomatis	glutamyl-tRNA(Gln) amidotransferase subunit A	0.004	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0329	1	1
Trypanosoma cruzi	amidase, putative	0.004	0	0.5
Plasmodium vivax	glutamyl-tRNA(Gln) amidotransferase subunit A, putative	0.004	0	0.5
Onchocerca volvulus		0.0041	0.0033	0.5
Treponema pallidum	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.004	0	0.5
Onchocerca volvulus		0.0041	0.0033	0.5
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0329	1	1
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0041	0.0033	0.0033
Mycobacterium ulcerans	peptide amidase, GatA	0.004	0	0.5
Onchocerca volvulus		0.0041	0.0033	0.5
Mycobacterium tuberculosis	Probable amidase AmiD (acylamidase) (acylase)	0.004	0	0.5
Mycobacterium ulcerans	amidase	0.004	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0033	0.0033
Leishmania major	hypothetical protein, conserved	0.004	0	0.5
Onchocerca volvulus		0.0041	0.0033	0.5
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0329	1	1
Mycobacterium tuberculosis	Possible amidase (aminohydrolase)	0.004	0	0.5
Onchocerca volvulus		0.0041	0.0033	0.5
Mycobacterium ulcerans	amidase	0.004	0	0.5
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0329	1	1
Plasmodium falciparum	glutamyl-tRNA(Gln) amidotransferase subunit A	0.004	0	0.5
Mycobacterium ulcerans	amidase	0.004	0	0.5
Onchocerca volvulus		0.0041	0.0033	0.5
Mycobacterium tuberculosis	Probable amidase AmiB2 (aminohydrolase)	0.004	0	0.5
Loa Loa (eye worm)	LBP/BPI/CETP family domain-containing protein	0.0041	0.0033	0.0033
Mycobacterium ulcerans	amidase	0.004	0	0.5
Mycobacterium leprae	PROBABLE AMIDASE AMIC (AMINOHYDROLASE)	0.004	0	0.5
Schistosoma mansoni	fatty-acid amide hydrolase	0.0329	1	1
Brugia malayi	LBP / BPI / CETP family, N-terminal domain containing protein	0.0041	0.0033	0.0033
Schistosoma mansoni	amidase	0.0329	1	1
Mycobacterium ulcerans	amidase	0.004	0	0.5
Brugia malayi	LBP / BPI / CETP family, N-terminal domain containing protein	0.0041	0.0033	0.0033
Trypanosoma brucei	fatty-acid amide hydrolase, putative	0.004	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0255	0.743	0.5
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0329	1	1
Mycobacterium tuberculosis	Probable amidase AmiC (aminohydrolase)	0.004	0	0.5
Onchocerca volvulus		0.0041	0.0033	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0255	0.743	0.5
Mycobacterium tuberculosis	Probable amidase AmiA2 (aminohydrolase)	0.004	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.2 uM	Inhibitory concentration against Cholesterol ester transfer protein (CETP) in CETP fluorescence assay	ChEMBL.	15975789
IC50 (binding)	= 0.2 uM	Inhibitory concentration against Cholesterol ester transfer protein (CETP) in CETP fluorescence assay	ChEMBL.	15975789
T1/2 (ADMET)	= 4.2 hr	Half life period of the compound against Cholesterol ester transfer protein (CETP) determined in rat plasma	ChEMBL.	15975789

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: CHEMBL191392

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 332527