TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 625.585 | Formula: C33H38Cl2N4O4
H donors: 1 H acceptors: 2 LogP: 6.56 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc(c(c1)OC(C)C)C1=N[C@@H]([C@@H](N1C(=O)N[C@H](C(=O)N(CC)CC)C)c1ccc(cc1)Cl)c1ccc(cc1)Cl
InChi: 1S/C33H38Cl2N4O4/c1-7-38(8-2)32(40)21(5)36-33(41)39-30(23-11-15-25(35)16-12-23)29(22-9-13-24(34)14-10-22)37-31(39)27-18-17-26(42-6)19-28(27)43-20(3)4/h9-21,29-30H,7-8H2,1-6H3,(H,36,41)/t21-,29+,30-/m0/s1
InChiKey: KNAZVRKXALEZPX-HWNGMCCRSA-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	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
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.006	0.0873	0.2803
Echinococcus granulosus	glutamate synthase	0.0016	0.0057	0.0192
Brugia malayi	Pre-SET motif family protein	0.0426	0.7598	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.006	0.0873	0.2803
Mycobacterium tuberculosis	Probable dehydrogenase	0.0398	0.7072	0.8958
Toxoplasma gondii	pyridine nucleotide-disulfide oxidoreductase domain-containing protein	0.0016	0.0057	0.0193
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0613	0.2053
Trypanosoma cruzi	trypanothione reductase, putative	0.0174	0.2967	1
Leishmania major	trypanothione reductase	0.0174	0.2967	1
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0044	0.0578	0.0761
Entamoeba histolytica	thioredoxin reductase, putative	0.0016	0.0057	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0613	0.0807
Loa Loa (eye worm)	pyridine nucleotide-disufhide oxidoreductase	0.0016	0.0057	0.0075
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.006	0.0873	0.2942
Treponema pallidum	NADH oxidase	0.006	0.0873	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0613	0.2053
Echinococcus granulosus	histone lysine methyltransferase setb	0.0061	0.0886	0.2969
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.006	0.0873	0.2942
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0175	0.2986	1
Plasmodium vivax	type II NADH:ubiquinone oxidoreductase, putative	0.0016	0.0057	0.0193
Plasmodium vivax	NAD(P)H-dependent glutamate synthase, putative	0.0016	0.0057	0.0193
Trichomonas vaginalis	dihydropyrimidine dehydrogenase, putative	0.0016	0.0057	0.0066
Brugia malayi	Thioredoxin reductase	0.0174	0.2967	0.3905
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0398	0.7072	0.8958
Schistosoma mansoni	sulfide quinone reductase	0.0016	0.0057	0.0057
Loa Loa (eye worm)	glutathione reductase	0.0174	0.2967	0.3905
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0442	0.7887	1
Plasmodium falciparum	glutathione reductase	0.0174	0.2967	1
Toxoplasma gondii	pyridine nucleotide-disulfide oxidoreductase domain-containing protein	0.0016	0.0057	0.0193
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.006	0.0873	0.2924
Plasmodium falciparum	type II NADH:ubiquinone oxidoreductase	0.0016	0.0057	0.0193
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.006	0.0873	0.2803
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.006	0.0873	0.2942
Plasmodium falciparum	ferrodoxin reductase-like protein	0.0016	0.0057	0.0193
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.006	0.0873	0.2803
Trichomonas vaginalis	disulfide oxidoreductase, putative	0.0016	0.0057	0.0066
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0061	0.0886	0.0886
Trichomonas vaginalis	dihydrolipoamide dehydrogenase, putative	0.0016	0.0057	0.0066
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0398	0.7072	0.8958
Entamoeba histolytica	dihydropyrimidine dehydrogenase, putative	0.0016	0.0057	0.5
Toxoplasma gondii	NADH dehydrogenase (NDH2-II)	0.0016	0.0057	0.0193
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.006	0.0873	0.2924
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.006	0.0873	0.2803
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.006	0.0873	1
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.006	0.0873	0.0873
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0442	0.7887	1
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0016	0.0057	0.0192
Schistosoma mansoni	hypothetical protein	0.0016	0.0057	0.0057
Entamoeba histolytica	disulphide oxidoreductase, putative	0.0016	0.0057	0.5
Onchocerca volvulus		0.0485	0.868	1
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0174	0.2967	0.3716
Trichomonas vaginalis	disulfide oxidoreductase, putative	0.0016	0.0057	0.0066
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0886	0.1167
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.006	0.0873	0.2803
Plasmodium falciparum	thioredoxin reductase	0.0174	0.2967	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0442	0.7887	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0061	0.0886	0.0886
Echinococcus granulosus	thioredoxin glutathione reductase	0.0175	0.2986	1
Trichomonas vaginalis	mercuric reductase, putative	0.006	0.0873	0.1006
Echinococcus multilocularis	NADPH:adrenodoxin oxidoreductase	0.0016	0.0057	0.0192
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.006	0.0873	1
Plasmodium falciparum	NAD(P)H-dependent glutamate synthase, putative	0.0016	0.0057	0.0193
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0613	0.0807
Trichomonas vaginalis	glutathione reductase, putative	0.006	0.0873	0.1006
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase family protein	0.0016	0.0057	0.0075
Echinococcus granulosus	sulfide:quinone oxidoreductase	0.0016	0.0057	0.0192
Schistosoma mansoni	disulfide oxidoreductase	0.0016	0.0057	0.0057
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0061	0.0886	0.2969
Mycobacterium tuberculosis	Probable oxidoreductase	0.0442	0.7887	1
Trypanosoma cruzi	trypanothione reductase, putative	0.006	0.0873	0.2803
Entamoeba histolytica	pyridine nucleotide-disulfide oxidoreductase family protein	0.0016	0.0057	0.5
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.006	0.0873	0.2803
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.006	0.0873	0.2803
Echinococcus multilocularis	glutamate synthase	0.0016	0.0057	0.0192
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.006	0.0873	1
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.006	0.0873	0.2803
Loa Loa (eye worm)	thioredoxin reductase	0.0174	0.2967	0.3905
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0398	0.7072	0.8958
Echinococcus multilocularis	sulfide:quinone oxidoreductase	0.0016	0.0057	0.0192
Plasmodium falciparum	thioredoxin reductase	0.006	0.0873	0.2942
Loa Loa (eye worm)	programmed cell death 8	0.0016	0.0057	0.0075
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.006	0.0873	1
Schistosoma mansoni	sulfide quinone reductase	0.0016	0.0057	0.0057
Plasmodium vivax	thioredoxin reductase, putative	0.0174	0.2967	1
Trichomonas vaginalis	disulfide oxidoreductase, putative	0.0016	0.0057	0.0066
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0613	0.0613
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0061	0.0886	0.2969
Schistosoma mansoni	glutamate synthase	0.0016	0.0057	0.0057
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.006	0.0873	0.2803
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0044	0.0578	0.0761
Trichomonas vaginalis	glutamate synthase, putative	0.0016	0.0057	0.0066
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.006	0.0873	0.2803
Trichomonas vaginalis	disulfide oxidoreductase, putative	0.0016	0.0057	0.0066
Plasmodium vivax	SET domain protein, putative	0.0061	0.0886	0.2988
Trichomonas vaginalis	disulfide oxidoreductase, putative	0.0016	0.0057	0.0066
Echinococcus multilocularis	apoptosis inducing factor 1 mitochondrial	0.0016	0.0057	0.0192
Entamoeba histolytica	glutamate synthase beta subunit, putative	0.0016	0.0057	0.5
Brugia malayi	glutathione reductase	0.0174	0.2967	0.3905
Echinococcus granulosus	NADPH:adrenodoxin oxidoreductase	0.0016	0.0057	0.0192
Mycobacterium tuberculosis	Probable reductase	0.0398	0.7072	0.8958
Entamoeba histolytica	NAD(FAD)-dependent dehydrogenase, putative	0.0016	0.0057	0.5
Brugia malayi	glutamate synthase	0.0016	0.0057	0.0075
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.006	0.0873	0.2803
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0016	0.0057	0.0192
Giardia lamblia	NADH oxidase lateral transfer candidate	0.006	0.0873	1
Echinococcus granulosus	apoptosis inducing factor 1 mitochondrial	0.0016	0.0057	0.0192
Brugia malayi	NADPH:adrenodoxin oxidoreductase, mitochondrial precursor	0.0016	0.0057	0.0075
Onchocerca volvulus		0.0061	0.0886	0.1021
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0016	0.0057	0.0066
Toxoplasma gondii	thioredoxin reductase	0.0174	0.2967	1
Toxoplasma gondii	selenide, water dikinase	0.0016	0.0057	0.0193
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0061	0.0886	0.2988
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.006	0.0873	0.2803
Toxoplasma gondii	NADPH-glutathione reductase	0.006	0.0873	0.2942
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0398	0.7072	0.8958
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.006	0.0873	0.2942
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0016	0.0057	0.0066
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.006	0.0873	1
Trichomonas vaginalis	glutamate synthase, putative	0.0016	0.0057	0.0066
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.006	0.0873	0.1149
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase family protein	0.0016	0.0057	0.0075
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.006	0.0873	0.2803
Schistosoma mansoni	glutamate synthase	0.0016	0.0057	0.0057
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.006	0.0873	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.006	0.0873	0.2803
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0059	0.0845	0.283
Onchocerca volvulus		0.0016	0.0057	0.0066
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0016	0.0057	0.0192
Trichomonas vaginalis	apoptosis inducing factor, putative	0.0016	0.0057	0.0066
Toxoplasma gondii	pyridine nucleotide-disulfide oxidoreductase domain-containing protein	0.0016	0.0057	0.0193
Plasmodium falciparum	glutathione reductase	0.006	0.0873	0.2942
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0613	0.2053
Schistosoma mansoni	glutamate synthase	0.0016	0.0057	0.0057
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0061	0.0886	0.0886
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0057	0.0075
Chlamydia trachomatis	thioredoxin reductase	0.0016	0.0057	0.0656
Echinococcus multilocularis	pyridine nucleotide disulfide oxidoreductase	0.0016	0.0057	0.0192
Plasmodium vivax	ferrodoxin reductase, putative	0.0016	0.0057	0.0193
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0613	0.2053
Echinococcus granulosus	pyridine nucleotide disulfide oxidoreductase	0.0016	0.0057	0.0192
Trichomonas vaginalis	set domain proteins, putative	0.0485	0.868	1
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0398	0.7072	0.8958
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.006	0.0873	0.2803
Trypanosoma brucei	trypanothione reductase	0.0174	0.2967	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0061	0.0886	0.0886
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.006	0.0873	0.2942
Plasmodium vivax	glutathione reductase, putative	0.0174	0.2967	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0613	0.0613
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0426	0.7598	1
Entamoeba histolytica	glutamate synthase beta subunit, putative	0.0016	0.0057	0.5
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.006	0.0873	0.1042
Trichomonas vaginalis	disulfide oxidoreductase, putative	0.0016	0.0057	0.0066
Toxoplasma gondii	non-proton pumping type-II NADH dehydrogenase I	0.0016	0.0057	0.0193
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0613	0.0613
Brugia malayi	Pre-SET motif family protein	0.0061	0.0886	0.1167
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0016	0.0057	0.0192

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 4.9	Competitive inhibition of MDM2/P53 interaction after 1 hr by fluorescence polarization assay	ChEMBL.	22273545
IC50 (functional)	= 2.01 uM	Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay	ChEMBL.	22273545
IC50 (functional)	= 3.31 uM	Antiproliferative activity against human A549 cells after 72 hrs by MTT assay	ChEMBL.	22273545
IC50 (functional)	= 4.22 uM	Antiproliferative activity against human HL60 cells after 72 hrs by MTT assay	ChEMBL.	22273545
IC50 (functional)	= 4.6 uM	Antiproliferative activity against human SW620 cells after 72 hrs by MTT assay	ChEMBL.	22273545
IC50 (functional)	= 5.32 uM	Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay	ChEMBL.	22273545
IC50 (binding)	= 12.62 uM	Competitive inhibition of MDM2/P53 interaction after 1 hr by fluorescence polarization assay	ChEMBL.	22273545

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	22273545

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: CHEMBL1945439

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 1597493