TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 488.707 | Formula: C31H44N4O
H donors: 2 H acceptors: 2 LogP: 5.52 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: OC1CCN(CC1)C1CCN(CC1)c1nc2c(C)cccc2cc1CNC12CC3CC(C2)CC(C1)C3
InChi: 1S/C31H44N4O/c1-21-3-2-4-25-16-26(20-32-31-17-22-13-23(18-31)15-24(14-22)19-31)30(33-29(21)25)35-9-5-27(6-10-35)34-11-7-28(36)8-12-34/h2-4,16,22-24,27-28,32,36H,5-15,17-20H2,1H3
InChiKey: YJJZYVOSEHLXAM-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
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0136	0.0136
Brugia malayi	RNA recognition motif domain containing protein	0.0258	0.6455	0.6455
Brugia malayi	RNA binding protein	0.0258	0.6455	0.6455
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0136	0.0136
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0136	0.0136
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0136	0.0136
Toxoplasma gondii	transporter, solute:sodium symporter (SSS) family protein	0.0042	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0258	0.6455	0.6455
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0136	0.0136
Onchocerca volvulus		0.0042	0	0.5
Loa Loa (eye worm)	RNA binding protein	0.0258	0.6455	0.6455
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0136	0.0136
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0136	0.0136
Echinococcus multilocularis	high affinity choline transporter 1	0.0377	1	1
Echinococcus multilocularis	tar DNA binding protein	0.0258	0.6455	0.6455
Loa Loa (eye worm)	hypothetical protein	0.0377	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0258	0.6455	0.6455
Schistosoma mansoni	tar DNA-binding protein	0.0258	0.6455	0.6455
Echinococcus granulosus	tar DNA binding protein	0.0258	0.6455	0.6455
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0136	0.0136
Schistosoma mansoni	tar DNA-binding protein	0.0258	0.6455	0.6455
Brugia malayi	TAR-binding protein	0.0258	0.6455	0.6455
Schistosoma mansoni	tar DNA-binding protein	0.0258	0.6455	0.6455
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0258	0.6455	0.6455
Schistosoma mansoni	high-affinity choline transporter	0.0377	1	1
Echinococcus granulosus	high affinity choline transporter 1	0.0377	1	1
Loa Loa (eye worm)	TAR-binding protein	0.0258	0.6455	0.6455
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0136	0.0136

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)	= 4.9 uM	Huh7 cytotoxicity for Pf inhibitors	Novartis-GNF Malaria Box.	No reference
CC50	= 4.9 uM	NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7)	ChEMBL.	18579783
EC50 (functional)	= 0.1632 uM	W2 Pf proliferation inhibition	Novartis-GNF Malaria Box.	No reference
EC50 (functional)	= 0.1632 uM	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
EC50 (functional)	= 0.793 uM	PF proliferation inhibition 3D7	Novartis-GNF Malaria Box.	No reference
EC50 (functional)	= 0.793 uM	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
IFI promiscuity index	= 0.02913	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: CHEMBL610053
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 606074