TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 535.031 | Formula: C30H31ClN2O5
H donors: 1 H acceptors: 4 LogP: 5.96 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: OCC1(CC1)COC1(c2ccc(cc2)Cl)N(Cc2ccc(cc2)[N+](=O)[O-])C(=O)c2c1cc(cc2)C(C)(C)C
InChi: 1S/C30H31ClN2O5/c1-28(2,3)22-8-13-25-26(16-22)30(21-6-9-23(31)10-7-21,38-19-29(18-34)14-15-29)32(27(25)35)17-20-4-11-24(12-5-20)33(36)37/h4-13,16,34H,14-15,17-19H2,1-3H3
InChiKey: PUJWNBIPRAQREZ-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	tumor protein p53		References
Homo sapiens	MDM2 proto-oncogene, E3 ubiquitin protein ligase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038
Echinococcus multilocularis	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038

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	thyroid hormone receptor	0.0292	0.317	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0865	1	1
Schistosoma mansoni	hypothetical protein	0.0099	0.0868	0.2738
Echinococcus granulosus	beta LACTamase domain containing family member	0.0074	0.0566	0.0712
Echinococcus multilocularis	lamin dm0	0.0081	0.0651	0.0817
Trypanosoma brucei	hypothetical protein, conserved	0.0074	0.0566	1
Echinococcus multilocularis	GPCR, family 2	0.0099	0.0868	0.1091
Schistosoma mansoni	transcription factor btf3	0.0027	0.0008	0.0024
Trypanosoma cruzi	hypothetical protein, conserved	0.0074	0.0566	1
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0039	0.0151	0.019
Echinococcus multilocularis	smad	0.0059	0.0389	0.0488
Loa Loa (eye worm)	MH2 domain-containing protein	0.0059	0.0389	0.0389
Brugia malayi	MH1 domain containing protein	0.0059	0.0389	0.0389
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0008	0.0013
Loa Loa (eye worm)	intermediate filament protein	0.0081	0.0651	0.0651
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0043	0.0203	0.0203
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0059	0.0389	0.1226
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0008	1
Brugia malayi	beta-lactamase family protein	0.0074	0.0566	0.0566
Brugia malayi	MH1 domain containing protein	0.0033	0.0075	0.0075
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0868	0.0868
Plasmodium vivax	hypothetical protein, conserved	0.0074	0.0566	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0074	0.0566	0.0566
Schistosoma mansoni	hypothetical protein	0.0099	0.0868	0.2738
Trypanosoma cruzi	hypothetical protein, conserved	0.0074	0.0566	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0313	0.3422	0.3422
Loa Loa (eye worm)	hypothetical protein	0.0313	0.3422	0.3422
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0008	0.0013
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0074	0.0566	0.0712
Echinococcus granulosus	lamin dm0	0.0081	0.0651	0.0817
Trichomonas vaginalis	D-aminoacylase, putative	0.0074	0.0566	1
Schistosoma mansoni	smad1 5 8 and	0.0059	0.0389	0.1226
Brugia malayi	Latrophilin receptor protein 2	0.0099	0.0868	0.0868
Onchocerca volvulus		0.0102	0.0897	1
Brugia malayi	beta-NAC-like protein	0.0027	0.0008	0.0008
Loa Loa (eye worm)	MH1 domain-containing protein	0.0059	0.0389	0.0389
Schistosoma mansoni	Smad4	0.0059	0.0389	0.1226
Echinococcus multilocularis	lamin	0.0081	0.0651	0.0817
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0566	0.0566
Loa Loa (eye worm)	nuclear factor I	0.0033	0.0075	0.0075
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0059	0.0389	0.0488
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0134	0.0134
Brugia malayi	hypothetical protein	0.0027	0.0008	0.0008
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0074	0.0566	0.5
Mycobacterium leprae	Probable lipase LipE	0.0074	0.0566	0.5
Brugia malayi	Smad1	0.0059	0.0389	0.0389
Toxoplasma gondii	ABC1 family protein	0.0074	0.0566	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0074	0.0566	1
Schistosoma mansoni	hypothetical protein	0.027	0.2911	0.9183
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0566	0.0566
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0074	0.0566	0.0566
Schistosoma mansoni	smad1 5 8 and	0.0059	0.0389	0.1226
Loa Loa (eye worm)	Smad1	0.0059	0.0389	0.0389
Mycobacterium ulcerans	lipase LipD	0.0074	0.0566	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0074	0.0566	0.1786
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0099	0.0868	0.0868
Echinococcus granulosus	lamin	0.0081	0.0651	0.0817
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0008	1
Loa Loa (eye worm)	beta-lactamase	0.0074	0.0566	0.0566
Trypanosoma brucei	PAB1-binding protein , putative	0.0027	0.0008	0.0013
Echinococcus granulosus	smad	0.0059	0.0389	0.0488
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0099	0.0868	0.0868
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0099	0.0868	0.1091
Onchocerca volvulus		0.0074	0.0566	0.6315
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0626	0.715	0.8984
Brugia malayi	cytoplasmic intermediate filament protein	0.0043	0.0203	0.0203
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0566	0.0566
Leishmania major	hypothetical protein, conserved	0.0027	0.0008	0.0013
Schistosoma mansoni	lamin	0.0081	0.0651	0.2052
Onchocerca volvulus		0.0081	0.0651	0.7255
Loa Loa (eye worm)	hypothetical protein	0.0214	0.224	0.224
Schistosoma mansoni	smad1 5 8 and	0.0059	0.0389	0.1226
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0633	0.0633
Schistosoma mansoni	hypothetical protein	0.0099	0.0868	0.2738
Mycobacterium ulcerans	hypothetical protein	0.0074	0.0566	0.5
Echinococcus granulosus	intermediate filament protein	0.0081	0.0651	0.0817
Echinococcus multilocularis	tumor protein p63	0.0693	0.7958	1
Schistosoma mansoni	smad	0.0059	0.0389	0.1226
Mycobacterium leprae	conserved hypothetical protein	0.0074	0.0566	0.5
Brugia malayi	MH1 domain containing protein	0.0033	0.0075	0.0075
Schistosoma mansoni	hypothetical protein	0.0099	0.0868	0.2738
Schistosoma mansoni	hypothetical protein	0.0214	0.224	0.7066
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0313	0.3422	0.3422
Mycobacterium ulcerans	esterase/lipase LipP	0.0074	0.0566	0.5
Echinococcus granulosus	mothers against decapentaplegic 5	0.0059	0.0389	0.0488
Trichomonas vaginalis	D-aminoacylase, putative	0.0074	0.0566	1
Onchocerca volvulus		0.0081	0.0651	0.7255
Echinococcus multilocularis	transcription factor btf3	0.0027	0.0008	0.001
Onchocerca volvulus		0.0074	0.0566	0.6315
Brugia malayi	MH2 domain containing protein	0.0059	0.0389	0.0389
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0566	0.0566
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0075	0.0075
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0292	0.317	0.3983
Brugia malayi	latrophilin 2 splice variant baaae	0.0214	0.224	0.224
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0099	0.0868	0.1091
Echinococcus granulosus	GPCR family 2	0.0099	0.0868	0.1091
Echinococcus granulosus	tumor protein p63	0.0693	0.7958	1
Entamoeba histolytica	hypothetical protein	0.0027	0.0008	0.5
Trichomonas vaginalis	esterase, putative	0.0074	0.0566	1
Entamoeba histolytica	transcription factor BTF3, putative	0.0027	0.0008	0.5
Brugia malayi	intermediate filament protein	0.0081	0.0651	0.0651
Leishmania major	hypothetical protein, conserved	0.0074	0.0566	1
Echinococcus multilocularis	musashi	0.0081	0.0651	0.0817
Schistosoma mansoni	intermediate filament proteins	0.0081	0.0651	0.2052
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.027	0.2911	0.3658
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0651	0.0651
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0039	0.0151	0.019
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0151	0.0151
Echinococcus multilocularis	Smad4	0.0059	0.0389	0.0488
Brugia malayi	beta-lactamase	0.0074	0.0566	0.0566
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0897	0.0897
Toxoplasma gondii	LsmAD domain-containing protein	0.0027	0.0008	0.0013
Brugia malayi	MH2 domain containing protein	0.0059	0.0389	0.0389
Echinococcus granulosus	transcription factor btf3	0.0027	0.0008	0.001
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0099	0.0868	0.1091
Brugia malayi	beta-lactamase family protein	0.0074	0.0566	0.0566
Trichomonas vaginalis	penicillin-binding protein, putative	0.0074	0.0566	1
Echinococcus granulosus	Smad4	0.0059	0.0389	0.0488
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0566	0.0566
Mycobacterium ulcerans	beta-lactamase	0.0074	0.0566	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0313	0.3422	0.3422
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.027	0.2911	0.3658
Trichomonas vaginalis	D-aminoacylase, putative	0.0074	0.0566	1
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0059	0.0389	0.0488
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0471	0.531	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0865	1	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0134	0.0134
Schistosoma mansoni	cellular tumor antigen P53	0.0102	0.0897	0.2829
Plasmodium vivax	ataxin-2 like protein, putative	0.0027	0.0008	0.0013
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0081	0.0651	0.0651
Schistosoma mansoni	lamin	0.0081	0.0651	0.2052
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0008	0.0008
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0074	0.0566	0.1786
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0566	0.0566
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0059	0.0389	0.0488
Schistosoma mansoni	thyroid hormone receptor	0.0292	0.317	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0081	0.0651	0.0651
Onchocerca volvulus		0.0074	0.0566	0.6315
Brugia malayi	MH1 domain containing protein	0.0059	0.0389	0.0389
Loa Loa (eye worm)	ICD-1 protein	0.0027	0.0008	0.0008
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0099	0.0868	0.1091

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 733 nM	Inhibition of human MDM2-p53 interaction after 20 mins by ELSA method	ChEMBL.	21875801
IC50 (binding)	= 733 nM	BindingDB_Patents: ELISA Assay. Streptavidin-coated 96-well plates are used to immobilise a biotin-tagged IP3 p53-derived peptide (MPRFMDYWEGLN). This is a peptide analogue derived from the p53 binding site for MDM2 (QETFSDLWKLLP). IP3 has a higher affinity for MDM2 than the native peptide and has been used elsewhere to identify antagonists of the binding between MDM2 and p53 (Stoll et al 2001). Aliquots of MDM2 generated by in vitro translation are pre-incubated for 20 minutes at room temperature (i.e. 20-25C.) with test compounds and controls, before transfer into the IP3-coated 96-well plates. Following a further incubation period of 90 minutes at 4C., the plates are washed to remove unbound MDM2 and the residual bound MDM2 is detected using a primary monoclonal antibody (MDM2 Ab-1, clone IF2, Oncogene Research Products) and HRP-conjugated secondary antibody (Goat anti-mouse, Dako PO447).	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: CHEMBL1834376

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 1144569