TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 575.697 | Formula: C36H37N3O4
H donors: 1 H acceptors: 4 LogP: 5.68 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: O=C(c1ccncc1)NN1C2=C(C(=O)CC(C2)(C)C)C(C2=C1CC(C)(C)CC2=O)c1ccccc1OCc1ccccc1
InChi: 1S/C36H37N3O4/c1-35(2)18-26-32(28(40)20-35)31(25-12-8-9-13-30(25)43-22-23-10-6-5-7-11-23)33-27(19-36(3,4)21-29(33)41)39(26)38-34(42)24-14-16-37-17-15-24/h5-17,31H,18-22H2,1-4H3,(H,38,42)
InChiKey: PSDQGUCHVYAWJP-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

No curated genes were found associated with this compound

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
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0015	0.0451	0.0747
Schistosoma mansoni	hypothetical protein	0.0015	0.0451	0.0747
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.0206	0.0342
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0.0206	0.0235
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.0206	0.0342
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.0206	0.0342
Loa Loa (eye worm)	hypothetical protein	0.001	0.0206	0.0235
Schistosoma mansoni	tar DNA-binding protein	0.006	0.2505	0.4155
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.0206	0.0342
Trichomonas vaginalis	phosphofructokinase, putative	0.0103	0.4464	0.3823
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0028	0.1059	0.1756
Loa Loa (eye worm)	6-phosphofructokinase	0.0103	0.4464	0.5097
Brugia malayi	Pre-SET motif family protein	0.0198	0.8758	1
Brugia malayi	TAR-binding protein	0.006	0.2505	0.2861
Brugia malayi	ecdysteroid receptor	0.001	0.0206	0.0235
Loa Loa (eye worm)	hypothetical protein	0.001	0.0206	0.0235
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.001	0.0206	0.0235
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0047	0.1922	0.2195
Echinococcus granulosus	GPCR family 2	0.0015	0.0451	0.077
Echinococcus granulosus	FTZ F1 alpha	0.001	0.0206	0.0352
Entamoeba histolytica	phosphofructokinase, putative	0.0103	0.4464	1
Schistosoma mansoni	hypothetical protein	0.0015	0.0451	0.0747
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0206	0.0235
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0206	0.0352
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.0206	0.0342
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0015	0.0451	0.0515
Brugia malayi	acetyltransferase, GNAT family protein	0.0138	0.6029	0.6884
Trichomonas vaginalis	phosphofructokinase, putative	0.0103	0.4464	0.3823
Loa Loa (eye worm)	hypothetical protein	0.001	0.0206	0.0235
Entamoeba histolytica	phosphofructokinase, putative	0.0103	0.4464	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.0206	0.0342
Plasmodium vivax	SET domain protein, putative	0.0028	0.1059	0.0366
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.0206	0.0342
Loa Loa (eye worm)	RNA binding protein	0.006	0.2505	0.2861
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0206	0.0235
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.0206	0.0352
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.006	0.2505	0.2861
Loa Loa (eye worm)	hypothetical protein	0.001	0.0206	0.0235
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0.0206	0.0235
Giardia lamblia	Histone acetyltransferase GCN5	0.0037	0.1457	1
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0206	0.0342
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1241	0.1417
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.0206	0.0352
Brugia malayi	6-phosphofructokinase	0.0103	0.4464	0.5097
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0206	0.0235
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0.0206	0.0235
Schistosoma mansoni	tar DNA-binding protein	0.006	0.2505	0.4155
Loa Loa (eye worm)	hypothetical protein	0.001	0.0206	0.0235
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.0206	0.0352
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0015	0.0451	0.077
Loa Loa (eye worm)	6-phosphofructokinase	0.0103	0.4464	0.5097
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0028	0.1059	0.0366
Schistosoma mansoni	hypothetical protein	0.0015	0.0451	0.0747
Loa Loa (eye worm)	steroid hormone receptor	0.001	0.0206	0.0235
Plasmodium falciparum	histone acetyltransferase GCN5	0.0037	0.1457	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.0206	0.0342
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0028	0.1059	0.1756
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.001	0.0206	0.0235
Brugia malayi	nuclear hormone receptor	0.001	0.0206	0.0235
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0027	0.1011	0.1728
Brugia malayi	Latrophilin receptor protein 2	0.0015	0.0451	0.0515
Echinococcus multilocularis	thyroid hormone receptor alpha	0.001	0.0206	0.0342
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.004	0.161	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.001	0.0206	0.0235
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.0206	0.0342
Echinococcus multilocularis	tar DNA binding protein	0.006	0.2505	0.4155
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0.0206	0.0235
Trichomonas vaginalis	phosphofructokinase, putative	0.0103	0.4464	0.3823
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0028	0.1059	0.1756
Brugia malayi	nuclear receptor NHR-88	0.001	0.0206	0.0235
Echinococcus granulosus	tar DNA binding protein	0.006	0.2505	0.428
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0451	0.0515
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.001	0.0206	0.0235
Brugia malayi	photoreceptor-specific nuclear receptor	0.001	0.0206	0.0235
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0047	0.1922	0.2195
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.0206	0.0342
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0206	0.0342
Schistosoma mansoni	hypothetical protein	0.0032	0.1241	0.2059
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0138	0.6029	1
Trichomonas vaginalis	phosphofructokinase, putative	0.0103	0.4464	0.3823
Trypanosoma cruzi	ATP-dependent 6-phosphofructokinase, glycosomal	0.0103	0.4464	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0028	0.1059	0.1756
Schistosoma mansoni	tar DNA-binding protein	0.006	0.2505	0.4155
Loa Loa (eye worm)	acetyltransferase	0.0138	0.6029	0.6884
Brugia malayi	RNA binding protein	0.006	0.2505	0.2861
Mycobacterium ulcerans	6-phosphofructokinase	0.0103	0.4464	0.5
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.004	0.161	0.0639
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0206	0.0342
Mycobacterium leprae	PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE)	0.0103	0.4464	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.001	0.0206	0.0235
Entamoeba histolytica	acetyltransferase, GNAT family	0.0037	0.1457	0.1224
Echinococcus granulosus	6 phosphofructokinase	0.0103	0.4464	0.7626
Schistosoma mansoni	hypothetical protein	0.0015	0.0451	0.0747
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0.0206	0.0235
Schistosoma mansoni	coup transcription factor	0.001	0.0206	0.0342
Treponema pallidum	diphosphate--fructose-6-phosphate 1-phosphotransferase	0.0103	0.4464	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.0206	0.0342
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0206	0.0352
Loa Loa (eye worm)	hypothetical protein	0.001	0.0206	0.0235
Echinococcus granulosus	histone lysine methyltransferase setb	0.0028	0.1059	0.1809
Brugia malayi	Pre-SET motif family protein	0.0028	0.1059	0.1209
Brugia malayi	latrophilin 2 splice variant baaae	0.0032	0.1241	0.1417
Schistosoma mansoni	tar DNA-binding protein	0.006	0.2505	0.4155
Schistosoma mansoni	6-phosphofructokinase	0.0103	0.4464	0.7404
Loa Loa (eye worm)	hypothetical protein	0.0047	0.1922	0.2195
Loa Loa (eye worm)	TAR-binding protein	0.006	0.2505	0.2861
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0015	0.0451	0.0747
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.004	0.161	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0206	0.0342
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0206	0.0235
Brugia malayi	steroid hormone receptor	0.001	0.0206	0.0235
Leishmania major	ATP-dependent phosphofructokinase	0.0103	0.4464	0.5
Mycobacterium tuberculosis	Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase)	0.0103	0.4464	0.5
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0198	0.8758	1
Brugia malayi	Steroid receptor seven-up type 2	0.001	0.0206	0.0235
Echinococcus multilocularis	6 phosphofructokinase	0.0103	0.4464	0.7404
Schistosoma mansoni	6-phosphofructokinase	0.0103	0.4464	0.7404
Chlamydia trachomatis	fructose-6-phosphate phosphotransferase	0.0028	0.1038	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0206	0.0235
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0047	0.1922	0.2195
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.001	0.0206	0.0235
Loa Loa (eye worm)	hypothetical protein	0.0028	0.1059	0.1209
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0134	0.5854	1
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0206	0.0342
Onchocerca volvulus		0.0028	0.1059	0.0871
Loa Loa (eye worm)	phosphofructokinase	0.0103	0.4464	0.5097
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.0206	0.0352
Loa Loa (eye worm)	hypothetical protein	0.001	0.0206	0.0235
Trypanosoma brucei	ATP-dependent 6-phosphofructokinase, glycosomal	0.0103	0.4464	0.5
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0015	0.0451	0.077
Entamoeba histolytica	phosphofructokinase, putative	0.0103	0.4464	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0206	0.0235
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.0206	0.0342
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0028	0.1059	0.1756
Echinococcus multilocularis	GPCR, family 2	0.0015	0.0451	0.0747
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.004	0.161	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.001	0.0206	0.0235
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.0206	0.0352
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0015	0.0451	0.0515
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0028	0.1059	0.1756
Trichomonas vaginalis	set domain proteins, putative	0.0225	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.001	0.0206	0.0235
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0.0206	0.0235
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0138	0.6029	1
Trichomonas vaginalis	bromodomain-containing protein, putative	0.004	0.161	0.0639
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.0206	0.0342
Brugia malayi	RNA recognition motif domain containing protein	0.006	0.2505	0.2861
Loa Loa (eye worm)	hypothetical protein	0.001	0.0206	0.0235
Brugia malayi	phosphofructokinase	0.0103	0.4464	0.5097
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.0206	0.0352
Chlamydia trachomatis	fructose-6-phosphate phosphotransferase	0.0028	0.1038	0.5
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.0206	0.0342
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.0206	0.0342
Echinococcus granulosus	histone acetyltransferase KAT2B	0.004	0.161	0.2751
Schistosoma mansoni	tar DNA-binding protein	0.006	0.2505	0.4155
Brugia malayi	6-phosphofructokinase	0.0103	0.4464	0.5097
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0.0206	0.0235

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 5 uM	Growth inhibition of human MDA-MB-231 cells	ChEMBL.	22464458
Inhibition (binding)	= 72.63343 %	Inhibition of human SIRT1 using Fluor-de-Lys as substrate at 50 uM	ChEMBL.	22464458
MIC (functional)	= 0.17 uM	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv by agar dilution method	ChEMBL.	22440626
MIC (functional)	= 0.69 uM	Antimicrobial activity against multidrug-resisntat Mycobacterium tuberculosis by agar dilution method	ChEMBL.	21320779

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	22464458

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: CHEMBL1762050

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 1523193