TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 426.552 | Formula: C24H34N4O3
H donors: 4 H acceptors: 3 LogP: 3.77 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: CN[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)Nc1cccc2c1cccc2)C(C)C)C(C)C)C
InChi: 1S/C24H34N4O3/c1-14(2)20(28-24(31)21(15(3)4)27-22(29)16(5)25-6)23(30)26-19-13-9-11-17-10-7-8-12-18(17)19/h7-16,20-21,25H,1-6H3,(H,26,30)(H,27,29)(H,28,31)/t16-,20-,21-/m0/s1
InChiKey: ZLKBWOYLJUESSU-NDXORKPFSA-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	X-linked inhibitor of apoptosis, 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
Plasmodium falciparum	FAD-dependent glycerol-3-phosphate dehydrogenase, putative	0.0055	0.0511	0.9331
Trichomonas vaginalis	conserved hypothetical protein	0.0076	0.0853	0.1226
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0058	0.0569	0.2194
Brugia malayi	cDNA sequence BC016226	0.0055	0.0511	0.0842
Echinococcus granulosus	Chromobox protein 3	0.0022	0.000000038578	0.00000014871
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0679	0.0679
Loa Loa (eye worm)	jmjC domain-containing protein	0.0118	0.1505	0.1505
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0057	0.0548	0.0548
Trypanosoma brucei	L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative	0.0055	0.0511	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.035	0.035
Echinococcus multilocularis	baculoviral IAP repeat containing protein	0.0065	0.0679	0.2618
Trypanosoma cruzi	FAD dependent oxidoreductase, putative	0.0055	0.0511	0.5
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0853	0.0853
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0511	0.0511
Trichomonas vaginalis	conserved hypothetical protein	0.0054	0.0501	0.0721
Echinococcus granulosus	jumonji domain containing protein	0.0079	0.09	0.3469
Onchocerca volvulus		0.0081	0.0921	0.1324
Schistosoma mansoni	jumonji domain containing protein	0.0148	0.1989	0.1989
Schistosoma mansoni	d-amino acid oxidase	0.0656	1	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0069	0.0737	0.0737
Toxoplasma gondii	hypothetical protein	0.0055	0.0511	0.8979
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.035	0.035
Echinococcus granulosus	histone lysine methyltransferase setb	0.0058	0.0569	0.2194
Onchocerca volvulus	Deterin homolog	0.0065	0.0679	0.0976
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0056	0.0535	0.2063
Schistosoma mansoni	hypothetical protein	0.0057	0.0548	0.0548
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0058	0.0569	0.0569
Brugia malayi	dimethylglycine dehydrogenase, mitochondrial precursor, putative	0.0055	0.0511	0.0842
Schistosoma mansoni	fad oxidoreductase	0.0055	0.0511	0.0511
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0058	0.0569	0.2194
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0511	0.0511
Echinococcus multilocularis	FAD dependent oxidoreductase domain containing protein	0.0055	0.0511	0.197
Brugia malayi	SET domain containing protein	0.0024	0.0034	0.0056
Plasmodium falciparum	phd finger protein, putative	0.0057	0.0548	1
Trypanosoma brucei	electron transfer flavoprotein-ubiquinone oxidoreductase, putative	0.0055	0.0511	0.5
Trichomonas vaginalis	set domain proteins, putative	0.0463	0.6956	1
Echinococcus multilocularis	glycerol 3 phosphate dehydrogenase	0.0055	0.0511	0.197
Leishmania major	hypothetical protein, conserved	0.0055	0.0511	0.5
Trypanosoma brucei	FAD dependent oxidoreductase, putative	0.0055	0.0511	0.5
Schistosoma mansoni	chromobox protein	0.0136	0.1798	0.1798
Brugia malayi	MH2 domain containing protein	0.0144	0.1922	0.3168
Trichomonas vaginalis	conserved hypothetical protein	0.0054	0.0501	0.0721
Loa Loa (eye worm)	heterochromatin protein 1	0.0136	0.1798	0.1798
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0065	0.0679	0.1119
Loa Loa (eye worm)	PHD-finger family protein	0.0057	0.0548	0.0548
Echinococcus multilocularis	inhibitor of apoptosis protein	0.0065	0.0679	0.2618
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.035	0.035
Plasmodium vivax	FAD-dependent glycerol-3-phosphate dehydrogenase, putative	0.0055	0.0511	0.8979
Echinococcus multilocularis	chromobox protein 1	0.0136	0.1798	0.693
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.1922	0.1922
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0058	0.0569	0.0569
Giardia lamblia	PHD finger protein 15	0.0057	0.0548	1
Entamoeba histolytica	NAD(FAD)-dependent dehydrogenase, putative	0.0055	0.0511	1
Trichomonas vaginalis	chromobox protein, putative	0.0082	0.0945	0.1358
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0569	0.0569
Echinococcus multilocularis	chromobox protein 1	0.0136	0.1798	0.693
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0081	0.0921	0.0921
Mycobacterium ulcerans	D-amino acid oxidase Aao	0.0656	1	1
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0082	0.0945	0.1358
Trypanosoma brucei	glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial	0.0055	0.0511	0.5
Echinococcus multilocularis	jumonji domain containing protein	0.0079	0.09	0.3469
Trichomonas vaginalis	chromobox protein, putative	0.0136	0.1798	0.2584
Toxoplasma gondii	PHD-finger domain-containing protein	0.0057	0.0548	0.9622
Schistosoma mansoni	ATP:guanidino kinase (Smc74)	0.0055	0.0511	0.0511
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0679	0.0679
Onchocerca volvulus		0.0022	0.000000038578	0.000000055456
Entamoeba histolytica	anaerobic glycerol-3-phosphate dehydrogenase subunit A, putative	0.0055	0.0511	1
Schistosoma mansoni	glycerol-3-phosphate dehydrogenase	0.0055	0.0511	0.0511
Onchocerca volvulus	Alhambra homolog	0.0057	0.0548	0.0787
Trypanosoma cruzi	L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative	0.0055	0.0511	0.5
Toxoplasma gondii	PHD-finger domain-containing protein	0.0057	0.0548	0.9622
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0076	0.0853	0.1226
Schistosoma mansoni	NAD dehydrogenase	0.0055	0.0511	0.0511
Brugia malayi	Pre-SET motif family protein	0.0058	0.0569	0.0938
Brugia malayi	jmjC domain containing protein	0.0069	0.0737	0.1214
Onchocerca volvulus		0.0065	0.0679	0.0976
Loa Loa (eye worm)	hypothetical protein	0.0098	0.119	0.119
Trypanosoma cruzi	glycerol-3-phosphate dehydrogenase (FAD-dependent), putative	0.0055	0.0511	0.5
Chlamydia trachomatis	D-amino acid dehydrogenase	0.0055	0.0511	0.5
Leishmania major	hypothetical protein, conserved	0.0055	0.0511	0.5
Echinococcus granulosus	peregrin	0.0057	0.0548	0.2111
Echinococcus granulosus	chromobox protein 1	0.0136	0.1798	0.693
Echinococcus granulosus	FAD dependent oxidoreductase domain containing protein	0.0055	0.0511	0.197
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0058	0.0569	1
Trichomonas vaginalis	conserved hypothetical protein	0.0076	0.0853	0.1226
Echinococcus granulosus	chromobox protein 1	0.0136	0.1798	0.693
Echinococcus multilocularis	peregrin	0.0057	0.0548	0.2111
Trypanosoma cruzi	L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative	0.0055	0.0511	0.5
Loa Loa (eye worm)	jmjC domain-containing protein	0.0069	0.0737	0.0737
Trypanosoma brucei	glycerol-3-phosphate dehydrogenase (FAD-dependent), putative	0.0055	0.0511	0.5
Schistosoma mansoni	inhibitor of apoptosis (iap) domain family member	0.0065	0.0679	0.0679
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.035	0.1349
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0548	0.0548
Onchocerca volvulus		0.006	0.0593	0.0852
Trypanosoma cruzi	Present in the outer mitochondrial membrane proteome 20	0.0055	0.0511	0.5
Brugia malayi	chromobox protein homolog 3	0.0076	0.0853	0.1406
Onchocerca volvulus		0.0463	0.6956	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.035	0.035
Plasmodium vivax	hypothetical protein, conserved	0.0057	0.0548	0.9622
Onchocerca volvulus	Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog	0.0055	0.0511	0.0735
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.035	0.0577
Brugia malayi	Bromodomain containing protein	0.0057	0.0548	0.0902
Schistosoma mansoni	fad oxidoreductase	0.0055	0.0511	0.0511
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0065	0.0679	0.1119
Schistosoma mansoni	hypothetical protein	0.0065	0.0679	0.0679
Toxoplasma gondii	FAD-dependent glycerol-3-phosphate dehydrogenase	0.0055	0.0511	0.8979
Echinococcus granulosus	inhibitor of apoptosis protein	0.0065	0.0679	0.2618
Leishmania major	glycerol-3-phosphate dehydrogenase-like protein	0.0055	0.0511	0.5
Loa Loa (eye worm)	glycerol-3-phosphate dehydrogenase	0.0055	0.0511	0.0511
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0058	0.0569	0.0569
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0187	0.2594	1
Brugia malayi	PHD-finger family protein	0.0057	0.0548	0.0902
Trichomonas vaginalis	chromobox protein, putative	0.0136	0.1798	0.2584
Trypanosoma cruzi	glycerol-3-phosphate dehydrogenase, putative	0.0055	0.0511	0.5
Brugia malayi	Heterochromatin protein 1	0.0136	0.1798	0.2962
Echinococcus multilocularis	lysine specific demethylase 5A	0.0069	0.0737	0.2841
Echinococcus granulosus	lysine specific demethylase 5A	0.0069	0.0737	0.2841
Echinococcus granulosus	glycerol 3 phosphate dehydrogenase	0.0055	0.0511	0.197
Echinococcus granulosus	PHD finger protein rhinoceros	0.0057	0.0548	0.2111
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0057	0.0548	0.2111
Brugia malayi	Pre-SET motif family protein	0.0407	0.6069	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0593	0.0593
Onchocerca volvulus	Putative fad oxidoreductase	0.0055	0.0511	0.0735
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.035	0.1349
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.035	0.1349
Echinococcus multilocularis	Chromobox protein 3	0.0022	0.000000038578	0.00000014871
Plasmodium vivax	SET domain protein, putative	0.0058	0.0569	1
Mycobacterium tuberculosis	Probable D-amino acid oxidase Aao	0.0602	0.9137	1
Schistosoma mansoni	chromobox protein	0.0136	0.1798	0.1798
Brugia malayi	jmjC domain containing protein	0.0187	0.2594	0.4274
Brugia malayi	pyruvate dehydrogenase phosphatase regulatory subunit precursor	0.0055	0.0511	0.0842
Trichomonas vaginalis	chromobox protein, putative	0.0082	0.0945	0.1358
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.035	0.1349
Mycobacterium leprae	PROBABLE D-AMINO ACID OXIDASE AAO	0.0656	1	1
Brugia malayi	RE18450p	0.0055	0.0511	0.0842
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0511	0.0511
Echinococcus granulosus	baculoviral IAP repeat containing protein	0.0065	0.0679	0.2618
Onchocerca volvulus	Dimethylglycine dehydrogenase, mitochondrial homolog	0.0055	0.0511	0.0735
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0407	0.6069	0.6069
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0187	0.2594	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0069	0.0737	0.0737
Schistosoma mansoni	inhibitor of apoptosis protein	0.0065	0.0679	0.0679
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.1922	0.1922
Trypanosoma cruzi	glycerol-3-phosphate dehydrogenase (FAD-dependent), putative	0.0055	0.0511	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 4.54 uM	Competitive inhibition of XIAP-BIR2 domain (unknown origin) by fluorescence polarization assay	ChEMBL.	23743278
Ki (binding)	> 39 uM	Competitive inhibition of XIAP-BIR3 domain (unknown origin) by fluorescence polarization assay	ChEMBL.	23743278

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: CHEMBL1625863

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 1472839