TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 552.627 | Formula: C30H32N8O3
H donors: 1 H acceptors: 5 LogP: 3.93 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: C[C@@H]1CC[C@H](CC1)Cn1c(nc2c1c(nc(c2)c1noc(=O)[nH]1)c1cnccn1)N1CCOC[C@H]1c1ccccc1
InChi: 1S/C30H32N8O3/c1-19-7-9-20(10-8-19)17-38-27-22(34-29(38)37-13-14-40-18-25(37)21-5-3-2-4-6-21)15-23(28-35-30(39)41-36-28)33-26(27)24-16-31-11-12-32-24/h2-6,11-12,15-16,19-20,25H,7-10,13-14,17-18H2,1H3,(H,35,36,39)/t19-,20-,25-/m0/s1
InChiKey: BECKWCAEIKBNTE-RLSLOFABSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0.6898	0.6898
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.6898	0.6898
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.001	0.6898	0.6898
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.6898	0.6898
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.6898	0.6898
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0006	0.0739	0.0739
Loa Loa (eye worm)	hypothetical protein	0.001	0.6898	0.6898
Onchocerca volvulus	Protein ultraspiracle homolog	0.001	0.6898	0.6898
Loa Loa (eye worm)	hypothetical protein	0.001	0.6898	0.6898
Brugia malayi	brahma associated protein 60 kDa	0.0013	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0006	0.0739	0.0739
Schistosoma mansoni	coup transcription factor	0.001	0.6898	0.6898
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0013	1	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.001	0.6898	0.6898
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0739	0.0739
Echinococcus multilocularis	SWI:SNF matrix associated	0.0013	1	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.6898	0.6898
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0739	0.0739
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.6898	0.6898
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0006	0.0739	0.0739
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.6898	0.6898
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0.6898	0.6898
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0.6898	0.6898
Loa Loa (eye worm)	hypothetical protein	0.001	0.6898	0.6898
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.6898	0.6898
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0739	0.0739
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.0013	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.6898	0.6898
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.6898	0.6898
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.6898	0.6898
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.6898	0.6898
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0.6898	0.6898
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.001	0.6898	0.6898
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0006	0.0739	0.0739
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0006	0.0739	0.0739
Brugia malayi	Steroid receptor seven-up type 2	0.001	0.6898	0.6898
Onchocerca volvulus		0.001	0.6898	0.6898
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.6898	0.6898
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.6898	0.6898
Brugia malayi	Nuclear hormone receptor-like 1	0.0006	0.0739	0.0739
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.6898	0.6898
Brugia malayi	nuclear receptor NHR-88	0.001	0.6898	0.6898
Loa Loa (eye worm)	hypothetical protein	0.001	0.6898	0.6898
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.6898	0.6898
Schistosoma mansoni	brg-1 associated factor	0.0013	1	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.001	0.6898	0.6898
Echinococcus multilocularis	SWI:SNF matrix associated	0.0013	1	1
Chlamydia trachomatis	DNA topoisomerase I	0.0013	1	0.5
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.0013	1	0.5
Echinococcus multilocularis	thyroid hormone receptor alpha	0.001	0.6898	0.6898
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0739	0.0739
Echinococcus granulosus	SWI:SNF matrix associated	0.0013	1	1
Schistosoma mansoni	thyroid hormone receptor	0.001	0.6898	0.6898
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.6898	0.6898
Brugia malayi	photoreceptor-specific nuclear receptor	0.001	0.6898	0.6898
Schistosoma mansoni	hypothetical protein	0.0013	1	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.0013	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.6898	0.6898
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.6898	0.6898
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0739	0.0739
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.001	0.6898	0.6898
Loa Loa (eye worm)	hypothetical protein	0.001	0.6898	0.6898
Onchocerca volvulus	Bile acid receptor homolog	0.001	0.6898	0.6898
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.001	0.6898	0.6898
Trichomonas vaginalis	conserved hypothetical protein	0.0013	1	0.5
Loa Loa (eye worm)	steroid hormone receptor	0.001	0.6898	0.6898
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.6898	0.6898
Brugia malayi	nuclear receptor RXR	0.0006	0.0739	0.0739
Brugia malayi	SWIB/MDM2 domain containing protein	0.0013	1	1
Schistosoma mansoni	hypothetical protein	0.0013	1	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.6898	0.6898
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.6898	0.6898
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.6898	0.6898
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.0013	1	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.6898	0.6898
Loa Loa (eye worm)	hypothetical protein	0.001	0.6898	0.6898
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.6898	0.6898
Brugia malayi	steroid hormone receptor	0.001	0.6898	0.6898
Schistosoma mansoni	thyroid hormone receptor	0.001	0.6898	0.6898
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0.6898	0.6898
Brugia malayi	ecdysteroid receptor	0.001	0.6898	0.6898
Schistosoma mansoni	hypothetical protein	0.0013	1	1
Brugia malayi	hypothetical protein	0.0006	0.0739	0.0739
Brugia malayi	hypothetical protein	0.0006	0.0739	0.0739
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.6898	0.6898
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.6898	0.6898
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.001	0.6898	0.6898
Schistosoma mansoni	nuclear hormone receptor	0.001	0.6898	0.6898
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0.6898	0.6898
Echinococcus granulosus	FTZ F1 alpha	0.001	0.6898	0.6898
Onchocerca volvulus		0.0013	1	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.6898	0.6898
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.0013	1	0.5
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.0013	1	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0006	0.0739	0.0739
Brugia malayi	nuclear hormone receptor	0.001	0.6898	0.6898
Chlamydia trachomatis	SWIB complex protein	0.0013	1	0.5
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.6898	0.6898
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.001	0.6898	0.6898
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0013	1	0.5
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.6898	0.6898
Loa Loa (eye worm)	hypothetical protein	0.001	0.6898	0.6898
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.6898	0.6898
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.001	0.6898	0.6898
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.6898	0.6898
Loa Loa (eye worm)	brahma associated protein	0.0013	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0.6898	0.6898
Plasmodium vivax	hypothetical protein, conserved	0.0013	1	0.5
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.6898	0.6898
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.0013	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 119 nM	BindingDB_Patents: FRET Assay. Methods: An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with residues 17 to 125 (containing p53 binding surface, Science (1994) 265, 346-355), with N-terminal His and Thioredoxin tag was generated in pET32a expression vector and expressed in E. coli strain BL21(DE3)Rosetta. Protein was purified using Ni-affinity chromatography, followed by size exclusion chromatography using Superdex 75 26/60 column. To assess inhibition of p53 binding to HDM2, a FITC labeled 8-mer peptide (SEQ ID NO:1: Ac-Phe-Arg-Dpr-Ac6c-(6-Br)Trp-Glu-Glu-Leu-NH2; Anal Biochem. 2004 Aug. 1; 331(1):138-46) with strong affinity towards the p53 binding pocket of HDM2 was used. The HDM2 assay buffer contained 1x Phosphate Buffered Saline (Invitrogen, Cat#14190), 0.01% BSA (Jackson ImmunoResearch, Cat#001-000-162), 0.01% Tween-20. In the 1x assay buffer recombinant HDM2 protein, peptide and Lumi-4-Tb Cryptate-conjugate mouse.	ChEMBL.	No reference
IC50 (binding)	= 119 nM	BindingDB_Patents: FRET Assay. Methods: An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with residues 17 to 125 (containing p53 binding surface, Science (1994) 265, 346-355), with N-terminal His and Thioredoxin tag was generated in pET32a expression vector and expressed in E. coli strain BL21(DE3)Rosetta. Protein was purified using Ni-affinity chromatography, followed by size exclusion chromatography using Superdex 75 26/60 column. To assess inhibition of p53 binding to HDM2, a FITC labeled 8-mer peptide (SEQ ID NO:1: Ac-Phe-Arg-Dpr-Ac6c-(6-Br)Trp-Glu-Glu-Leu-NH2; Anal Biochem. 2004 Aug. 1; 331(1):138-46) with strong affinity towards the p53 binding pocket of HDM2 was used. The HDM2 assay buffer contained 1x Phosphate Buffered Saline (Invitrogen, Cat#14190), 0.01% BSA (Jackson ImmunoResearch, Cat#001-000-162), 0.01% Tween-20.	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: CHEMBL3653328

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 1966813