TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 429.471 | Formula: C24H23N5O3
H donors: 1 H acceptors: 4 LogP: 2.8 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C1CCN(CC1)Cc1ccc2c(c1)non2)Nc1ccc(cc1)Oc1cccnc1
InChi: 1S/C24H23N5O3/c30-24(26-19-4-6-20(7-5-19)31-21-2-1-11-25-15-21)18-9-12-29(13-10-18)16-17-3-8-22-23(14-17)28-32-27-22/h1-8,11,14-15,18H,9-10,12-13,16H2,(H,26,30)
InChiKey: INKWOZOMSYCYQH-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0112	0.0112
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.1155	1	1
Loa Loa (eye worm)	hypothetical protein	0.0545	0.4603	0.4603
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0112	0.5
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.0112	0.0112
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0112	0.5
Brugia malayi	conserved hypotetical protein	0.0545	0.4603	0.4603
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.061	0.5181	0.5126
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0112	0.0596
Schistosoma mansoni	coup transcription factor	0.1155	1	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.1155	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.1155	1	1
Brugia malayi	nuclear receptor RXR	0.061	0.5181	0.5181
Echinococcus multilocularis	thyroid hormone receptor alpha	0.1155	1	1
Brugia malayi	nuclear receptor NHR-88	0.1155	1	1
Schistosoma mansoni	nuclear hormone receptor	0.0545	0.4603	0.4541
Brugia malayi	Nuclear hormone receptor E75	0.0545	0.4603	0.4603
Schistosoma mansoni	thyroid hormone receptor	0.1155	1	1
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.0112	0.5
Brugia malayi	nuclear hormone receptor	0.0545	0.4603	0.4603
Trypanosoma brucei	hypothetical protein, conserved	0.0037	0.0112	0.5
Schistosoma mansoni	steroid hormone receptor ad4bp	0.1155	1	1
Loa Loa (eye worm)	hypothetical protein	0.1155	1	1
Brugia malayi	steroid hormone receptor	0.1155	1	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0037	0.0112	1
Loa Loa (eye worm)	hypothetical protein	0.0545	0.4603	0.4603
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.1155	1	1
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0545	0.4603	0.4603
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.1155	1	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0112	0.0112
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0545	0.4603	0.4603
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0112	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.1155	1	1
Brugia malayi	nuclear hormone receptor	0.1155	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0545	0.4603	0.4541
Brugia malayi	Nuclear hormone receptor-like 1	0.061	0.5181	0.5181
Brugia malayi	hypothetical protein	0.061	0.5181	0.5181
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0545	0.4603	0.4541
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0198	0.0087
Brugia malayi	nuclear receptor NHR-67	0.0545	0.4603	0.4603
Onchocerca volvulus		0.1155	1	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.061	0.5181	0.5181
Brugia malayi	beta-lactamase family protein	0.0037	0.0112	0.0112
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.0112	0.0112
Brugia malayi	Steroid receptor seven-up type 2	0.1155	1	1
Mycobacterium ulcerans	beta-lactamase	0.0037	0.0112	1
Brugia malayi	ecdysone receptor	0.0545	0.4603	0.4603
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.1155	1	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0238	0.1886	1
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0545	0.4603	0.4603
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0545	0.4603	0.4541
Mycobacterium tuberculosis	Probable lipase LipE	0.0037	0.0112	0.0596
Mycobacterium tuberculosis	Probable esterase LipL	0.0037	0.0112	0.0596
Onchocerca volvulus	Protein ultraspiracle homolog	0.1155	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.1155	1	1
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0545	0.4603	0.4603
Mycobacterium ulcerans	hypothetical protein	0.0037	0.0112	1
Loa Loa (eye worm)	DR-78	0.0545	0.4603	0.4603
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0198	0.0087
Loa Loa (eye worm)	hypothetical protein	0.061	0.5181	0.5181
Schistosoma mansoni	thyroid hormone receptor	0.1155	1	1
Loa Loa (eye worm)	beta-lactamase	0.0037	0.0112	0.0112
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0198	0.0087
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.1155	1	1
Mycobacterium ulcerans	lipase LipD	0.0037	0.0112	1
Loa Loa (eye worm)	hypothetical protein	0.1155	1	1
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0545	0.4603	0.4541
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.1155	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.1155	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0198	0.0087
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0112	0.0596
Echinococcus multilocularis	FTZ F1 alpha	0.1155	1	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0	0.5
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0545	0.4603	0.4603
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.1155	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0198	0.0087
Loa Loa (eye worm)	hypothetical protein	0.0545	0.4603	0.4603
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.1155	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.1155	1	1
Loa Loa (eye worm)	hypothetical protein	0.0545	0.4603	0.4603
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.1155	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.1155	1	1
Trichomonas vaginalis	esterase, putative	0.0037	0.0112	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0545	0.4603	0.4541
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0112	0.0596
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.1155	1	1
Loa Loa (eye worm)	hypothetical protein	0.0545	0.4603	0.4603
Echinococcus granulosus	nuclear receptor nhr 48	0.0545	0.4603	0.4541
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0545	0.4603	0.4541
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0545	0.4603	0.4541
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.1155	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.1155	1	1
Onchocerca volvulus		0.0545	0.4603	0.4603
Loa Loa (eye worm)	hypothetical protein	0.0545	0.4603	0.4603
Schistosoma mansoni	zinc finger protein	0.0545	0.4603	0.4541
Brugia malayi	Nuclear hormone receptor-like 1	0.1155	1	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0112	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.1155	1	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.0198	0.0198
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0545	0.4603	0.4541
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.1155	1	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0	0.5
Brugia malayi	nuclear receptor RXR	0.0545	0.4603	0.4603
Loa Loa (eye worm)	steroid hormone receptor	0.1155	1	1
Mycobacterium leprae	Probable lipase LipE	0.0037	0.0112	1
Loa Loa (eye worm)	nuclear hormone receptor	0.0545	0.4603	0.4603
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.1155	1	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0112	0.0112
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.1155	1	1
Loa Loa (eye worm)	hypothetical protein	0.0545	0.4603	0.4603
Brugia malayi	tailless protein	0.0545	0.4603	0.4603
Echinococcus granulosus	ecdysone induced protein 78C	0.1155	1	1
Brugia malayi	hypothetical protein	0.0545	0.4603	0.4603
Brugia malayi	photoreceptor-specific nuclear receptor	0.1155	1	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.061	0.5181	0.5126
Loa Loa (eye worm)	hypothetical protein	0.1155	1	1
Schistosoma mansoni	nuclear receptor	0.0545	0.4603	0.4541
Loa Loa (eye worm)	hypothetical protein	0.0545	0.4603	0.4603
Mycobacterium tuberculosis	Probable hydrolase	0.0037	0.0112	0.0596
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.1155	1	1
Loa Loa (eye worm)	hypothetical protein	0.061	0.5181	0.5181
Loa Loa (eye worm)	hypothetical protein	0.0545	0.4603	0.4603
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.1155	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.1155	1	1
Entamoeba histolytica	acyl-coA synthetase, putative	0.0025	0	0.5
Echinococcus multilocularis	ecdysone induced protein 78C	0.1155	1	1
Onchocerca volvulus		0.0037	0.0112	0.0112
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.1155	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0198	0.0087
Schistosoma mansoni	nuclear hormone receptor	0.1155	1	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0112	0.0112
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0545	0.4603	0.4541
Brugia malayi	nuclear hormone receptor family member odr-7	0.0545	0.4603	0.4603
Onchocerca volvulus		0.0037	0.0112	0.0112
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.1155	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.1155	1	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.0198	0.0198
Loa Loa (eye worm)	hypothetical protein	0.061	0.5181	0.5181
Toxoplasma gondii	ABC1 family protein	0.0037	0.0112	0.5
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.1155	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.1155	1	1
Schistosoma mansoni	nuclear receptor nhr-48	0.0545	0.4603	0.4541
Loa Loa (eye worm)	hypothetical protein	0.061	0.5181	0.5181
Leishmania major	hypothetical protein, conserved	0.0037	0.0112	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.1155	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.061	0.5181	0.5181
Brugia malayi	hypothetical protein	0.061	0.5181	0.5181
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0112	0.5
Schistosoma mansoni	RAR-like nuclear receptor	0.1155	1	1
Brugia malayi	beta-lactamase	0.0037	0.0112	0.0112
Mycobacterium tuberculosis	Probable lipase LipD	0.0037	0.0112	0.0596
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0112	0.0112
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0112	0.5
Brugia malayi	beta-lactamase family protein	0.0037	0.0112	0.0112
Schistosoma mansoni	retinoic acid receptor RXR	0.1155	1	1
Loa Loa (eye worm)	hypothetical protein	0.1155	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.1155	1	1
Onchocerca volvulus		0.0545	0.4603	0.4603
Schistosoma mansoni	nuclear receptor	0.0545	0.4603	0.4541
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.061	0.5181	0.5126
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0037	0.0112	0.0596
Loa Loa (eye worm)	hypothetical protein	0.1155	1	1
Loa Loa (eye worm)	hypothetical protein	0.1155	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.1155	1	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.1155	1	1
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0545	0.4603	0.4603
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.1155	1	1
Brugia malayi	Nuclear hormone receptor E75	0.0545	0.4603	0.4603
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0112	0.0112
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0037	0.0112	0.0596
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.1155	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0198	0.0087
Brugia malayi	orphan nuclear receptor NR2E1	0.0545	0.4603	0.4603
Loa Loa (eye worm)	hypothetical protein	0.1155	1	1
Loa Loa (eye worm)	hypothetical protein	0.0545	0.4603	0.4603
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.1155	1	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.1155	1	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0037	0.0112	1
Loa Loa (eye worm)	hypothetical protein	0.061	0.5181	0.5181
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.061	0.5181	0.5126
Onchocerca volvulus		0.0037	0.0112	0.0112
Schistosoma mansoni	nuclear hormone receptor	0.0545	0.4603	0.4541
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0545	0.4603	0.4541
Echinococcus granulosus	FTZ F1 alpha	0.1155	1	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0037	0.0112	0.0596
Onchocerca volvulus	Bile acid receptor homolog	0.1155	1	1
Mycobacterium leprae	conserved hypothetical protein	0.0037	0.0112	1
Loa Loa (eye worm)	hypothetical protein	0.0545	0.4603	0.4603
Echinococcus multilocularis	nuclear receptor nhr 48	0.0545	0.4603	0.4541
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.1155	1	1
Loa Loa (eye worm)	hypothetical protein	0.0545	0.4603	0.4603
Echinococcus granulosus	thyroid hormone receptor alpha	0.0545	0.4603	0.4541
Loa Loa (eye worm)	hypothetical protein	0.0545	0.4603	0.4603
Brugia malayi	nuclear receptor NHR-88	0.0545	0.4603	0.4603
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0545	0.4603	0.4541
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0112	0.5
Loa Loa (eye worm)	hypothetical protein	0.1155	1	1
Brugia malayi	hypothetical protein	0.0545	0.4603	0.4603

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		NOVARTIS: Antimalarial liver stage activity measured as a greater than 50% reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells at 10uM compound concentration, determined by immuno-fluorescence.	ChEMBL.	22096101
CC50 (functional)	> 100 uM	Huh7 cytotoxicity for Pf inhibitors	Novartis-GNF Malaria Box.	No reference
CC50	> 100 uM	NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7)	ChEMBL.	18579783
EC50 (functional)	= 1.131 uM	PF proliferation inhibition 3D7	Novartis-GNF Malaria Box.	No reference
EC50 (functional)	= 1.131 uM	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
EC50 (functional)	= 1.415 uM	W2 Pf proliferation inhibition	Novartis-GNF Malaria Box.	No reference
EC50 (functional)	= 1.415 uM	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
IFI promiscuity index	= 0	IFI promiscuity index	Novartis-GNF Malaria Box.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	18579783

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: CHEMBL600540
Search by Novartis-GNF Malaria Box

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 606924