TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 411.496 | Formula: C26H25N3O2
H donors: 1 H acceptors: 2 LogP: 3.62 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Cc1c([nH]c2c(c1=O)cccc2)c1ccc(nc1)c1ccc(cc1)CN1CCOCC1
InChi: 1S/C26H25N3O2/c1-18-25(28-24-5-3-2-4-22(24)26(18)30)21-10-11-23(27-16-21)20-8-6-19(7-9-20)17-29-12-14-31-15-13-29/h2-11,16H,12-15,17H2,1H3,(H,28,30)
InChiKey: ROFBFFODOLEUTN-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 granulosus	histone acetyltransferase KAT2B	0.0051	0.0136	0.0136
Schistosoma mansoni	hypothetical protein	0.0193	0.0889	0.0963
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.1301	0.6761	0.6761
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0291	0.0198
Loa Loa (eye worm)	hypothetical protein	0.0146	0.0638	0.0547
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0146	0.0638	0.0638
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0146	0.0638	0.0638
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0051	0.0136	0.5
Echinococcus multilocularis	receptor type guanylyl cyclase	0.0146	0.0638	0.0638
Loa Loa (eye worm)	acetyltransferase	0.0168	0.0755	0.0665
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0143	0.0048
Echinococcus multilocularis	zinc finger protein	0.0026	0.0004	0.0004
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.014	0.014
Brugia malayi	Receptor family ligand binding region containing protein	0.0146	0.0638	0.0747
Brugia malayi	acetyltransferase, GNAT family protein	0.0168	0.0755	0.0892
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0925	0.4769	0.4769
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0072	0.0246	0.0246
Onchocerca volvulus	Poor gastrulation protein homolog	0.0252	0.12	1
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0146	0.0638	0.0547
Echinococcus granulosus	tyrosine kinase	0.0146	0.0638	0.0638
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0041	0.0081	0.0081
Brugia malayi	Receptor family ligand binding region containing protein	0.0398	0.1974	0.2405
Loa Loa (eye worm)	hypothetical protein	0.0146	0.0638	0.0547
Loa Loa (eye worm)	glutamate receptor	0.1553	0.8097	0.8079
Brugia malayi	Guanylyl cyclase protein 23	0.0146	0.0638	0.0747
Echinococcus granulosus	glutamate receptor 2	0.0146	0.0638	0.0638
Schistosoma mansoni	hypothetical protein	0.0193	0.0889	0.0963
Brugia malayi	Metabotropic glutamate receptor precursor.	0.1553	0.8097	1
Echinococcus granulosus	glutamate receptor 2	0.0146	0.0638	0.0638
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0146	0.0638	0.0638
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0168	0.0755	0.0818
Schistosoma mansoni	glutamate receptor NMDA	0.0146	0.0638	0.0691
Echinococcus multilocularis	geminin	0.0193	0.0889	0.0889
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.1912	1	1
Brugia malayi	metabotropic glutamate receptor type 2	0.0757	0.3877	0.4765
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0132	0.0036
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.014	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0146	0.0638	0.0547
Loa Loa (eye worm)	metabotropic glutamate receptor 8	0.0146	0.0638	0.0547
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.014	0.014
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0052	0.014	0.0045
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0146	0.0638	0.0638
Loa Loa (eye worm)	hypothetical protein	0.0146	0.0638	0.0547
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0168	0.0755	0.0755
Loa Loa (eye worm)	glutamate receptor	0.0611	0.3103	0.3036
Loa Loa (eye worm)	hypothetical protein	0.0146	0.0638	0.0547
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0146	0.0638	0.0547
Brugia malayi	Bromodomain containing protein	0.0048	0.0117	0.01
Schistosoma mansoni	protein kinase	0.0146	0.0638	0.0691
Echinococcus granulosus	nmda type glutamate receptor	0.0146	0.0638	0.0638
Schistosoma mansoni	tyrosine kinase	0.0146	0.0638	0.0691
Brugia malayi	Bromodomain containing protein	0.009	0.0339	0.0376
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.014	0.0152
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0146	0.0638	0.0747
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0051	0.0136	0.5
Onchocerca volvulus	Metabotropic glutamate receptor homolog	0.0252	0.12	1
Loa Loa (eye worm)	hypothetical protein	0.1912	1	1
Trypanosoma cruzi	extracellular receptor, putative	0.0146	0.0638	0.5
Plasmodium falciparum	histone acetyltransferase GCN5	0.0045	0.01	0.5
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.1407	0.7323	0.904
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0146	0.0638	0.0638
Schistosoma mansoni	bromodomain containing protein	0.0076	0.0268	0.029
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0146	0.0638	0.0638
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.014	0.014
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0041	0.0081	0.0081
Schistosoma mansoni	tyrosine kinase	0.0146	0.0638	0.0691
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0072	0.0246	0.0246
Echinococcus multilocularis	glutamate receptor 2	0.0146	0.0638	0.0638
Echinococcus granulosus	receptor type guanylyl cyclase	0.0146	0.0638	0.0638
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0398	0.1974	0.1897
Echinococcus granulosus	zinc finger protein	0.0026	0.0004	0.0004
Schistosoma mansoni	hypothetical protein	0.0252	0.12	0.1301
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0146	0.0638	0.0638
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0052	0.014	0.013
Schistosoma mansoni	zinc finger protein	0.0026	0.0004	0.0004
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0161	0.0716	0.0716
Loa Loa (eye worm)	hypothetical protein	0.0252	0.12	0.1115
Echinococcus multilocularis	tyrosine kinase	0.0146	0.0638	0.0638
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0051	0.0136	0.5
Echinococcus multilocularis	GPCR, family 3, C terminal	0.0252	0.12	0.12
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.014	0.014
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0051	0.0136	0.5
Echinococcus multilocularis	nmda type glutamate receptor	0.0146	0.0638	0.0638
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0398	0.1974	0.1897
Echinococcus granulosus	metabotropic glutamate receptor 2	0.1301	0.6761	0.6761
Brugia malayi	hypothetical protein	0.0146	0.0638	0.0747
Echinococcus multilocularis	glutamate receptor 2	0.0146	0.0638	0.0638
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0051	0.0136	0.5
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0146	0.0638	0.0638
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0146	0.0638	0.0547
Leishmania major	extracellular receptor, putative	0.0146	0.0638	0.5
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.1766	0.9226	1
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0252	0.12	0.1444
Echinococcus granulosus	geminin	0.0193	0.0889	0.0889
Schistosoma mansoni	metabotropic glutamate receptor	0.0757	0.3877	0.4202
Echinococcus granulosus	GPCR family 3 C terminal	0.0252	0.12	0.12
Echinococcus granulosus	atrial natriuretic peptide receptor	0.0146	0.0638	0.0638
Giardia lamblia	Histone acetyltransferase GCN5	0.0045	0.01	0.5
Loa Loa (eye worm)	hypothetical protein	0.0146	0.0638	0.0547
Loa Loa (eye worm)	hypothetical protein	0.0146	0.0638	0.0547
Loa Loa (eye worm)	hypothetical protein	0.0398	0.1974	0.1897
Echinococcus multilocularis	atrial natriuretic peptide receptor	0.0146	0.0638	0.0638
Entamoeba histolytica	hypothetical protein	0.0146	0.0638	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.014	0.0152
Schistosoma mansoni	metabotropic glutamate receptor	0.1301	0.6761	0.7328

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 1000 nM	Antimalarial activity against blood stage forms of Plasmodium falciparum 3D7 infected in human erythrocytes	ChEMBL.	22364417

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	22364417

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: CHEMBL2030336

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 1653767