TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 474.355 | Formula: C24H22Cl2FN3O2
H donors: 1 H acceptors: 3 LogP: 4.94 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: OCCn1nc2c(c1C1CCC1)C(N(C2=O)c1cccc(c1F)Cl)c1ccc(cc1C)Cl
InChi: 1S/C24H22Cl2FN3O2/c1-13-12-15(25)8-9-16(13)23-19-21(28-29(10-11-31)22(19)14-4-2-5-14)24(32)30(23)18-7-3-6-17(26)20(18)27/h3,6-9,12,14,23,31H,2,4-5,10-11H2,1H3
InChiKey: KVQBAECCFMFALF-UHFFFAOYSA-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
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0009	0.0743	0.5091
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.0013	0.1459	0.1459
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0009	0.0743	0.0743
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0009	0.0743	0.5091
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0005	0.0007	0.0007
Trichomonas vaginalis	conserved hypothetical protein	0.0013	0.1459	0.5
Schistosoma mansoni	hypothetical protein	0.0013	0.1459	0.1459
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0009	0.0743	0.0743
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0009	0.0743	0.0743
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0743	0.0743
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0007	0.0007
Brugia malayi	Nuclear hormone receptor-like 1	0.0009	0.0743	0.5091
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0061	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0009	0.0743	0.0743
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0009	0.0743	0.0743
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0009	0.0743	0.0743
Loa Loa (eye worm)	steroid hormone receptor	0.0009	0.0743	0.0743
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0061	1	1
Chlamydia trachomatis	SWIB complex protein	0.0013	0.1459	0.5
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.006	0.9817	0.9706
Echinococcus granulosus	FTZ F1 alpha	0.0009	0.0743	0.0743
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.0013	0.1459	0.5
Loa Loa (eye worm)	hypothetical protein	0.006	0.9817	0.9817
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0009	0.0743	0.0743
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0009	0.0743	0.0743
Onchocerca volvulus		0.0009	0.0743	0.0743
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0009	0.0743	0.0743
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.0013	0.1459	0.1459
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0007	0.0007
Brugia malayi	Steroid receptor seven-up type 2	0.0009	0.0743	0.5091
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0005	0.0007	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0061	1	1
Schistosoma mansoni	hypothetical protein	0.0013	0.1459	0.1459
Echinococcus granulosus	SWI:SNF matrix associated	0.0013	0.1459	0.1459
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0009	0.0743	0.0743
Trypanosoma brucei	6-phosphofructo-2-kinase 2	0.006	0.9817	0.9706
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0009	0.0743	0.5091
Brugia malayi	brahma associated protein 60 kDa	0.0013	0.1459	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0009	0.0743	0.5091
Echinococcus multilocularis	SWI:SNF matrix associated	0.0013	0.1459	0.1459
Echinococcus multilocularis	SWI:SNF matrix associated	0.0013	0.1459	0.1459
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0013	0.1459	0.5
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0009	0.0743	0.0743
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0009	0.0743	0.0743
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0009	0.0743	0.0743
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0009	0.0743	0.5091
Schistosoma mansoni	thyroid hormone receptor	0.0009	0.0743	0.0743
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.0036	0.5567	0.5
Brugia malayi	nuclear receptor RXR	0.0005	0.0007	0.0049
Echinococcus multilocularis	6 phosphofructo 2 kinase:fructose 2	0.0061	1	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0009	0.0743	0.0743
Echinococcus granulosus	ecdysone induced protein 78C	0.0009	0.0743	0.0743
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0061	1	1
Onchocerca volvulus	Bile acid receptor homolog	0.0009	0.0743	0.0743
Onchocerca volvulus		0.0061	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0009	0.0743	0.0743
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0009	0.0743	0.5091
Brugia malayi	SWIB/MDM2 domain containing protein	0.0013	0.1459	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.0013	0.1459	0.1459
Schistosoma mansoni	6-phosphofructokinase	0.0061	1	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0009	0.0743	0.0743
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0009	0.0743	0.5091
Brugia malayi	photoreceptor-specific nuclear receptor	0.0009	0.0743	0.5091
Schistosoma mansoni	thyroid hormone receptor	0.0009	0.0743	0.0743
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0009	0.0743	0.0743
Giardia lamblia	Hypothetical protein	0.0036	0.5567	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0009	0.0743	0.0743
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0009	0.0743	0.0743
Plasmodium vivax	hypothetical protein, conserved	0.0013	0.1459	0.5
Brugia malayi	nuclear hormone receptor	0.0009	0.0743	0.5091
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0009	0.0743	0.5091
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0009	0.0743	0.0743
Chlamydia trachomatis	DNA topoisomerase I	0.0013	0.1459	0.5
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0743	0.0743
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0009	0.0743	0.5091
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0005	0.0007	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0035	0.5384	0.5384
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0009	0.0743	0.0743
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0743	0.0743
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0007	0.0007
Mycobacterium ulcerans	fructose-2,6-bisphosphatase GpmB	0.0036	0.5567	0.5
Schistosoma mansoni	hypothetical protein	0.0013	0.1459	0.1459
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0009	0.0743	0.0743
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0009	0.0743	0.5091
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0013	0.1459	0.5
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0007	0.0007
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0009	0.0743	0.0743
Schistosoma mansoni	coup transcription factor	0.0009	0.0743	0.0743
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0743	0.0743
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0743	0.0743
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0009	0.0743	0.5091
Loa Loa (eye worm)	brahma associated protein	0.0013	0.1459	0.1459
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0009	0.0743	0.5091
Schistosoma mansoni	retinoic acid receptor RXR	0.0009	0.0743	0.0743
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0009	0.0743	0.0743
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.006	0.9817	0.9706
Brugia malayi	nuclear receptor NHR-88	0.0009	0.0743	0.5091
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0005	0.0007	0.0007
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0009	0.0743	0.0743
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0009	0.0743	0.0743
Mycobacterium ulcerans	hypothetical protein	0.0036	0.5567	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0009	0.0743	0.0743
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0061	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0009	0.0743	0.0743
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.006	0.9817	0.9706
Brugia malayi	ecdysteroid receptor	0.0009	0.0743	0.5091
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0009	0.0743	0.5091
Brugia malayi	brahma associated protein 60 kDa	0.0013	0.1459	1
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0743	0.0743
Brugia malayi	steroid hormone receptor	0.0009	0.0743	0.5091
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0005	0.0007	0.0007
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.0013	0.1459	0.1459
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.0013	0.1459	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0005	0.0007	0.0049
Brugia malayi	hypothetical protein	0.0005	0.0007	0.0049
Brugia malayi	hypothetical protein	0.0005	0.0007	0.0049
Onchocerca volvulus	Protein ultraspiracle homolog	0.0009	0.0743	0.0743
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.0013	0.1459	0.5
Schistosoma mansoni	nuclear hormone receptor	0.0009	0.0743	0.0743
Echinococcus multilocularis	ecdysone induced protein 78C	0.0009	0.0743	0.0743
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0009	0.0743	0.0743
Schistosoma mansoni	RAR-like nuclear receptor	0.0009	0.0743	0.0743
Echinococcus multilocularis	FTZ F1 alpha	0.0009	0.0743	0.0743
Onchocerca volvulus		0.0013	0.1459	0.1459
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0007	0.0007
Giardia lamblia	Hypothetical protein	0.0036	0.5567	0.5
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0743	0.0743
Brugia malayi	Nuclear hormone receptor-like 1	0.0005	0.0007	0.0049
Schistosoma mansoni	brg-1 associated factor	0.0013	0.1459	0.1459
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0743	0.0743

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 20669.9 nM	BindingDB_Patents: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay. The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, MA, USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.	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: CHEMBL3687304

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1993386