TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 792.65 | Formula: C38H41Cl2F2N3O9
H donors: 2 H acceptors: 4 LogP: 6.99 Rotable bonds: 20
Rule of 5 violations (Lipinski): 2
SMILES: COCCOCCOC(=O)OCOC(=O)c1ccc(c(c1)OC)NC(=O)[C@@H]1N[C@H]([C@]([C@H]1c1cccc(c1F)Cl)(C#N)c1ccc(cc1F)Cl)CC(C)(C)C
InChi: 1S/C38H41Cl2F2N3O9/c1-37(2,3)19-30-38(20-43,25-11-10-23(39)18-27(25)41)31(24-7-6-8-26(40)32(24)42)33(45-30)34(46)44-28-12-9-22(17-29(28)50-5)35(47)53-21-54-36(48)52-16-15-51-14-13-49-4/h6-12,17-18,30-31,33,45H,13-16,19,21H2,1-5H3,(H,44,46)/t30-,31-,33+,38-/m0/s1
InChiKey: ZJHJDFKJNFEVKD-QXVSIQMFSA-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	MDM2 proto-oncogene, E3 ubiquitin protein ligase	Starlite/ChEMBL	No 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
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0011	0.6156	0.6156
Schistosoma mansoni	hypothetical protein	0.0011	0.6156	0.6156
Brugia malayi	SWIB/MDM2 domain containing protein	0.0013	1	1
Echinococcus granulosus	dro:myosuppressin receptor	0.0011	0.6156	0.6156
Schistosoma mansoni	amine GPCR	0.0011	0.6156	0.6156
Echinococcus multilocularis	g protein linked acetylcholine receptor gar 2a	0.0011	0.6156	0.6156
Trypanosoma cruzi	elongation factor 1-gamma (EF-1-gamma), putative	0.0008	0	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0011	0.6156	0.6156
Echinococcus granulosus	rhodopsin orphan GPCR	0.0011	0.6156	0.6156
Trypanosoma cruzi	elongation factor 1-gamma (EF-1-gamma), putative	0.0008	0	0.5
Echinococcus multilocularis	SWI:SNF matrix associated	0.0013	1	1
Schistosoma mansoni	hypothetical protein	0.0011	0.6156	0.6156
Leishmania major	elongation factor 1-gamma, putative	0.0008	0	0.5
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.0013	1	1
Echinococcus multilocularis	g protein coupled receptor	0.0011	0.6156	0.6156
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.0013	1	1
Echinococcus multilocularis	serotonin receptor	0.0011	0.6156	0.6156
Schistosoma mansoni	amine GPCR	0.0011	0.6156	0.6156
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0011	0.6156	0.6156
Schistosoma mansoni	biogenic amine receptor	0.0011	0.6156	0.6156
Echinococcus granulosus	biogenic amine 5HT receptor	0.0011	0.6156	0.6156
Echinococcus granulosus	G protein coupled 5 hydroxytryptamine receptor	0.0011	0.6156	0.6156
Echinococcus granulosus	fmrfamide receptor	0.0011	0.6156	0.6156
Echinococcus granulosus	neuropeptides capa receptor	0.0011	0.6156	0.6156
Echinococcus granulosus	rhodopsin orphan GPCR	0.0011	0.6156	0.6156
Echinococcus granulosus	biogenic amine 5HT receptor	0.0011	0.6156	0.6156
Schistosoma mansoni	growth hormone secretagogue receptor	0.0011	0.6156	0.6156
Echinococcus granulosus	neuropeptide Y receptor	0.0011	0.6156	0.6156
Echinococcus multilocularis	neuropeptide receptor A26	0.0011	0.6156	0.6156
Schistosoma mansoni	alpha-1 adrenergic receptor	0.0011	0.6156	0.6156
Echinococcus multilocularis	fmrfamide receptor	0.0011	0.6156	0.6156
Echinococcus granulosus	rhodopsin orphan GPCR	0.0011	0.6156	0.6156
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0011	0.6156	0.6156
Schistosoma mansoni	peptide (allatostatin)-like receptor	0.0011	0.6156	0.6156
Schistosoma mansoni	neuropeptide receptor	0.0011	0.6156	0.6156
Echinococcus granulosus	neuropeptide receptor	0.0011	0.6156	0.6156
Schistosoma mansoni	biogenic amine receptor	0.0011	0.6156	0.6156
Echinococcus granulosus	growth hormone secretagogue receptor type 1	0.0011	0.6156	0.6156
Trypanosoma cruzi	elongation factor 1-gamma (EF-1-gamma), putative	0.0008	0	0.5
Echinococcus multilocularis	neuropeptides capa receptor	0.0011	0.6156	0.6156
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0011	0.6156	0.6156
Echinococcus multilocularis	neuropeptide FF receptor 2	0.0011	0.6156	0.6156
Schistosoma mansoni	amine GPCR	0.0011	0.6156	0.6156
Echinococcus granulosus	rhodopsin orphan GPCR	0.0011	0.6156	0.6156
Trypanosoma brucei	elongation factor 1 gamma, putative	0.0008	0	0.5
Schistosoma mansoni	histamine-responsive GPCR (AAF21638)	0.0011	0.6156	0.6156
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0011	0.6156	0.6156
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0011	0.6156	0.6156
Echinococcus granulosus	SWI:SNF matrix associated	0.0013	1	1
Echinococcus granulosus	rhodopsin orphan GPCR	0.0011	0.6156	0.6156
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0011	0.6156	0.6156
Echinococcus granulosus	g protein linked acetylcholine receptor gar 2a	0.0011	0.6156	0.6156
Echinococcus multilocularis	G protein coupled 5 hydroxytryptamine receptor	0.0011	0.6156	0.6156
Echinococcus multilocularis	tachykinin peptides receptor 99D	0.0011	0.6156	0.6156
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0011	0.6156	0.6156
Echinococcus granulosus	peptide allatostatin:somatostatin	0.0011	0.6156	0.6156
Echinococcus granulosus	orexin receptor type 2	0.0011	0.6156	0.6156
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	0.0011	0.6156	0.6156
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0011	0.6156	0.6156
Schistosoma mansoni	neuropeptide f receptor 76f	0.0011	0.6156	0.6156
Plasmodium vivax	hypothetical protein, conserved	0.0013	1	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.0013	1	1
Echinococcus multilocularis	G protein coupled receptor 139	0.0011	0.6156	0.6156
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0011	0.6156	0.6156
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0013	1	1
Schistosoma mansoni	opsin-like receptor	0.0011	0.6156	0.6156
Schistosoma mansoni	biogenic amine receptor	0.0011	0.6156	0.6156
Echinococcus multilocularis	neuropeptide Y receptor	0.0011	0.6156	0.6156
Echinococcus multilocularis	g-protein coupled receptor	0.0011	0.6156	0.6156
Schistosoma mansoni	myosin xvIII	0.0011	0.6156	0.6156
Echinococcus granulosus	tm gpcr rhodopsin	0.0011	0.6156	0.6156
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0011	0.6156	0.6156
Schistosoma mansoni	brg-1 associated factor	0.0013	1	1
Schistosoma mansoni	amine GPCR	0.0011	0.6156	0.6156
Echinococcus granulosus	g protein coupled receptor	0.0011	0.6156	0.6156
Chlamydia trachomatis	SWIB complex protein	0.0013	1	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.0011	0.6156	0.6156
Schistosoma mansoni	hypothetical protein	0.0011	0.6156	0.6156
Schistosoma mansoni	adenoreceptor	0.0011	0.6156	0.6156
Echinococcus granulosus	neuropeptide s receptor	0.0011	0.6156	0.6156
Schistosoma mansoni	hypothetical protein	0.0013	1	1
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0011	0.6156	0.6156
Echinococcus granulosus	sex peptide receptor	0.0011	0.6156	0.6156
Echinococcus multilocularis	dro:myosuppressin receptor	0.0011	0.6156	0.6156
Echinococcus multilocularis	growth hormone secretagogue receptor type 1	0.0011	0.6156	0.6156
Echinococcus granulosus	neuropeptides capa receptor	0.0011	0.6156	0.6156
Schistosoma mansoni	hypothetical protein	0.0013	1	1
Echinococcus granulosus	g protein linked acetylcholine receptor gar 2a	0.0011	0.6156	0.6156
Trypanosoma cruzi	elongation factor 1-gamma (EF-1-gamma), putative	0.0008	0	0.5
Echinococcus multilocularis	neuropeptide Y receptor	0.0011	0.6156	0.6156
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0011	0.6156	0.6156
Echinococcus granulosus	7TM GPCR rhodopsin	0.0011	0.6156	0.6156
Onchocerca volvulus		0.0013	1	1
Schistosoma mansoni	peptide (FMRFamide/neurokinin-3)-like receptor	0.0011	0.6156	0.6156
Echinococcus multilocularis	g protein linked acetylcholine receptor gar 2a	0.0011	0.6156	0.6156
Schistosoma mansoni	neuropeptide receptor	0.0011	0.6156	0.6156
Schistosoma mansoni	neuropeptide F-like receptor	0.0011	0.6156	0.6156
Echinococcus granulosus	neuropeptide receptor	0.0011	0.6156	0.6156
Trypanosoma cruzi	elongation factor 1-gamma (EF-1-gamma), putative	0.0008	0	0.5
Loa Loa (eye worm)	brahma associated protein	0.0013	1	1
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0011	0.6156	0.6156
Schistosoma mansoni	neuropeptide receptor	0.0011	0.6156	0.6156
Schistosoma mansoni	opsin-like receptor	0.0011	0.6156	0.6156
Echinococcus multilocularis	somatostatin receptor	0.0011	0.6156	0.6156
Echinococcus multilocularis	neuropeptide receptor	0.0011	0.6156	0.6156
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0011	0.6156	0.6156
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0011	0.6156	0.6156
Echinococcus multilocularis	g protein coupled receptor	0.0011	0.6156	0.6156
Echinococcus multilocularis	neuropeptide s receptor	0.0011	0.6156	0.6156
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0011	0.6156	0.6156
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0011	0.6156	0.6156
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0013	1	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.0013	1	1
Echinococcus granulosus	g-protein coupled receptor	0.0011	0.6156	0.6156
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0011	0.6156	0.6156
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	0.0011	0.6156	0.6156
Echinococcus granulosus	tachykinin peptides receptor 99D	0.0011	0.6156	0.6156
Schistosoma mansoni	neuropeptide receptor	0.0011	0.6156	0.6156
Echinococcus multilocularis	alpha 1A adrenergic receptor	0.0011	0.6156	0.6156
Schistosoma mansoni	hypothetical protein	0.0011	0.6156	0.6156
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0011	0.6156	0.6156
Echinococcus granulosus	serotonin receptor	0.0011	0.6156	0.6156
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0011	0.6156	0.6156
Echinococcus granulosus	allatostatin A receptor	0.0011	0.6156	0.6156
Echinococcus granulosus	tm gpcr rhodopsin	0.0011	0.6156	0.6156
Leishmania major	elongation factor-1 gamma	0.0008	0	0.5
Schistosoma mansoni	opsin-like receptor	0.0011	0.6156	0.6156
Echinococcus multilocularis	G-protein coupled receptor, putative	0.0011	0.6156	0.6156
Echinococcus granulosus	7tm_1 domain containing protein	0.0011	0.6156	0.6156
Schistosoma mansoni	hypothetical protein	0.0013	1	1
Schistosoma mansoni	amine GPCR	0.0011	0.6156	0.6156
Echinococcus multilocularis	biogenic amine (5HT) receptor	0.0011	0.6156	0.6156
Echinococcus multilocularis	allatostatin A receptor	0.0011	0.6156	0.6156
Echinococcus granulosus	somatostatin receptor	0.0011	0.6156	0.6156
Schistosoma mansoni	histamine h1 receptor	0.0011	0.6156	0.6156
Echinococcus multilocularis	orexin receptor type 2	0.0011	0.6156	0.6156
Echinococcus granulosus	alpha 1A adrenergic receptor	0.0011	0.6156	0.6156
Echinococcus granulosus	neuropeptide FF receptor 2	0.0011	0.6156	0.6156
Trypanosoma brucei	elongation factor 1 gamma, putative	0.0008	0	0.5
Trypanosoma cruzi	elongation factor 1-gamma (EF-1-gamma), putative	0.0008	0	0.5
Echinococcus multilocularis	thyrotropin releasing hormone receptor	0.0011	0.6156	0.6156
Echinococcus multilocularis	g protein coupled receptor	0.0011	0.6156	0.6156
Echinococcus granulosus	rhodopsin orphan GPCR	0.0011	0.6156	0.6156
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0011	0.6156	0.6156
Echinococcus granulosus	neuropeptide Y receptor	0.0011	0.6156	0.6156
Echinococcus granulosus	g protein coupled receptor	0.0011	0.6156	0.6156
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0011	0.6156	0.6156
Echinococcus multilocularis	peptide (allatostatin:somatostatin)	0.0011	0.6156	0.6156
Trypanosoma cruzi	elongation factor 1-gamma (EF-1-gamma), putative	0.0008	0	0.5
Echinococcus multilocularis	7TM GPCR, rhodopsin	0.0011	0.6156	0.6156
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.0013	1	1
Echinococcus granulosus	hypothetical protein	0.0011	0.6156	0.6156
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.0013	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0013	1	0.5
Echinococcus multilocularis	serotonin receptor	0.0011	0.6156	0.6156
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0011	0.6156	0.6156
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0011	0.6156	0.6156
Echinococcus multilocularis	pyroglutamylated rfamide peptide receptor	0.0011	0.6156	0.6156
Chlamydia trachomatis	DNA topoisomerase I	0.0013	1	0.5
Brugia malayi	brahma associated protein 60 kDa	0.0013	1	1
Echinococcus granulosus	thyrotropin releasing hormone receptor	0.0011	0.6156	0.6156
Schistosoma mansoni	neuropeptide F-like receptor	0.0011	0.6156	0.6156
Echinococcus granulosus	G protein coupled receptor 139	0.0011	0.6156	0.6156
Schistosoma mansoni	ancient conserved domain protein 2 (cyclin m2)	0.0011	0.6156	0.6156
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0011	0.6156	0.6156
Echinococcus multilocularis	fmrfamide receptor	0.0011	0.6156	0.6156
Schistosoma mansoni	peptide (allatostatin/somatostatin)-like receptor	0.0011	0.6156	0.6156
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.0013	1	1
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.0013	1	1
Echinococcus granulosus	neuropeptide receptor A26	0.0011	0.6156	0.6156
Echinococcus multilocularis	sex peptide receptor	0.0011	0.6156	0.6156
Echinococcus granulosus	tm gpcr rhodopsin	0.0011	0.6156	0.6156
Echinococcus multilocularis	neuropeptide receptor	0.0011	0.6156	0.6156
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0011	0.6156	0.6156
Echinococcus granulosus	g protein coupled receptor	0.0011	0.6156	0.6156
Schistosoma mansoni	thyrotropin-releasing hormone receptor	0.0011	0.6156	0.6156
Echinococcus multilocularis	neuropeptides capa receptor	0.0011	0.6156	0.6156

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 4.21 nM	BindingDB_Patents: Homogeneous Time-Resolved Fluorescence (HTRF) Assay. The ability of the compounds to inhibit the interaction between p53 and MDM2 proteins was measured by an HTRF (homogeneous time-resolved fluorescence) assay in which recombinant GST-tagged MDM2 binds to a peptide that resembles the MDM2-interacting region of p53 (Lane et al.). Binding of GST-MDM2 protein and p53-peptide (biotinylated on its N-terminal end) is registered by the FRET (fluorescence resonance energy transfer) between Europium (Eu)-labeled anti-GST antibody and streptavidin-conjugated Allophycocyanin (APC).Test is performed in black flat-bottom 384-well plates (Costar) in a total volume of 40 uL containing 90 nM biotinylate peptide, 160 ng/ml GST-MDM2, 20 nM streptavidin-APC (PerkinElmerWallac), 2 nM Eu-labeled anti-GST-antibody (PerkinElmerWallac), 0.02% bovine serum albumin (BSA), 1 mM dithiothreitol (DTT) and 20 mM Tris-borate saline (TBS) buffer as follows: Add 10 uL of GST-MDM2 (640 ng/ml working solution) in reaction buffer to each well.	ChEMBL.	No reference
IC50 (binding)	= 20.2 nM	BindingDB_Patents: Homogeneous Time-Resolved Fluorescence (HTRF) Assay. The ability of the compounds to inhibit the interaction between p53 and MDM2 proteins was measured by an HTRF (homogeneous time-resolved fluorescence) assay in which recombinant GST-tagged MDM2 binds to a peptide that resembles the MDM2-interacting region of p53 (Lane et al.). Binding of GST-MDM2 protein and p53-peptide (biotinylated on its N-terminal end) is registered by the FRET (fluorescence resonance energy transfer) between Europium (Eu)-labeled anti-GST antibody and streptavidin-conjugated Allophycocyanin (APC).Test is performed in black flat-bottom 384-well plates (Costar) in a total volume of 40 uL containing 90 nM biotinylate peptide, 160 ng/ml GST-MDM2, 20 nM streptavidin-APC (PerkinElmerWallac), 2 nM Eu-labeled anti-GST-antibody (PerkinElmerWallac), 0.02% bovine serum albumin (BSA), 1 mM dithiothreitol (DTT) and 20 mM Tris-borate saline (TBS) buffer as follows: Add 10 uL of GST-MDM2 (640 ng/ml working solution) in reaction buffer to each well.	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: CHEMBL3703346

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 1973529