TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 630.583 | Formula: C31H28F6N6O2
H donors: 2 H acceptors: 4 LogP: 4.68 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: O=C(Nc1ccc(c(c1)C(F)(F)F)N1CCN(CC1)CC(c1ccc(cc1F)F)(Cn1cncn1)O)/C=C/c1ccccc1F
InChi: 1S/C31H28F6N6O2/c32-22-6-8-24(27(34)15-22)30(45,18-43-20-38-19-39-43)17-41-11-13-42(14-12-41)28-9-7-23(16-25(28)31(35,36)37)40-29(44)10-5-21-3-1-2-4-26(21)33/h1-10,15-16,19-20,45H,11-14,17-18H2,(H,40,44)/b10-5+
InChiKey: ZQJYXFFNSUOLKO-BJMVGYQFSA-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)	0.0048	0.0874	0.0152
Brugia malayi	Trypsin-like protease protein 5	0.0045	0.0733	0.0733
Onchocerca volvulus		0.0092	0.2977	0.2421
Schistosoma mansoni	hypothetical protein	0.0092	0.2977	0.2421
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0733	0.0733
Onchocerca volvulus	Neurogenic locus notch protein homolog	0.0092	0.2977	0.2421
Echinococcus granulosus	notch	0.0092	0.2977	0.2421
Brugia malayi	EGF-like domain containing protein	0.0092	0.2977	0.2977
Brugia malayi	hypothetical protein	0.0216	0.8791	0.8791
Echinococcus granulosus	neural cadherin	0.0092	0.2977	0.2421
Brugia malayi	GCC2 and GCC3 family protein	0.0092	0.2977	0.2977
Onchocerca volvulus	Neurogenic locus notch homolog	0.0092	0.2977	0.2421
Schistosoma mansoni	hypothetical protein	0.0176	0.6905	0.666
Schistosoma mansoni	hypothetical protein	0.0176	0.6905	0.666
Loa Loa (eye worm)	hypothetical protein	0.0092	0.2977	0.2977
Echinococcus granulosus	neurogenic locus notch protein 4	0.0092	0.2977	0.2421
Echinococcus granulosus	neurogenic locus notch protein	0.0092	0.2977	0.2421
Loa Loa (eye worm)	hypothetical protein	0.0092	0.2977	0.2977
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0092	0.2977	0.2977
Schistosoma mansoni	notch	0.0092	0.2977	0.2421
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0242	1	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0733	0.0733
Onchocerca volvulus		0.0092	0.2977	0.2421
Loa Loa (eye worm)	hypothetical protein	0.0242	1	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0733	0.0733
Schistosoma mansoni	hypothetical protein	0.0092	0.2977	0.2421
Loa Loa (eye worm)	hypothetical protein	0.0216	0.8791	0.8791
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0092	0.2977	0.2421
Brugia malayi	EGF-like domain containing protein	0.0092	0.2977	0.2977
Schistosoma mansoni	slit	0.0092	0.2977	0.2421
Echinococcus multilocularis	neurogenic locus notch protein	0.0092	0.2977	0.2421
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0242	1	1
Loa Loa (eye worm)	hypothetical protein	0.0092	0.2977	0.2977
Echinococcus multilocularis	fibropellin Ia	0.0092	0.2977	0.2421
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0242	1	1
Echinococcus granulosus	delta-like protein 1	0.0092	0.2977	0.2421
Onchocerca volvulus	Slit protein homolog	0.0092	0.2977	0.2421
Brugia malayi	Trypsin family protein	0.0045	0.0733	0.0733
Echinococcus granulosus	neurogenic locus notch protein	0.0092	0.2977	0.2421
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0733	0.0733
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0045	0.0733	0.0733
Echinococcus granulosus	neurogenic locus protein delta	0.0092	0.2977	0.2421
Echinococcus multilocularis	notch	0.0092	0.2977	0.2421
Echinococcus granulosus	protein jagged 1	0.0092	0.2977	0.2421
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0242	1	1
Echinococcus granulosus	geminin	0.0176	0.6905	0.666
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.0874	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0092	0.2977	0.2977
Loa Loa (eye worm)	hypothetical protein	0.0092	0.2977	0.2977
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0874	0.0152
Schistosoma mansoni	hypothetical protein	0.0092	0.2977	0.2421
Brugia malayi	Cadherin domain containing protein	0.0092	0.2977	0.2977
Loa Loa (eye worm)	hypothetical protein	0.0092	0.2977	0.2977
Schistosoma mansoni	laminin gamma-3 chain	0.0092	0.2977	0.2421
Schistosoma mansoni	notch	0.0092	0.2977	0.2421
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.0874	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0242	1	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0048	0.0874	0.0874
Brugia malayi	Trypsin family protein	0.0045	0.0733	0.0733
Brugia malayi	EGF-like domain containing protein	0.0092	0.2977	0.2977
Loa Loa (eye worm)	hypothetical protein	0.0092	0.2977	0.2977
Onchocerca volvulus		0.0092	0.2977	0.2421
Loa Loa (eye worm)	hypothetical protein	0.0092	0.2977	0.2977
Loa Loa (eye worm)	hypothetical protein	0.0242	1	1
Schistosoma mansoni	hypothetical protein	0.0092	0.2977	0.2421
Echinococcus multilocularis	protein jagged 1	0.0092	0.2977	0.2421
Brugia malayi	sulfakinin receptor protein	0.0216	0.8791	0.8791
Brugia malayi	Fibulin-1 precursor	0.0242	1	1
Brugia malayi	Delta serrate ligand family protein	0.0092	0.2977	0.2977
Schistosoma mansoni	hypothetical protein	0.0092	0.2977	0.2421
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0242	1	1
Echinococcus granulosus	slit 2 protein	0.0092	0.2977	0.2421
Echinococcus granulosus	fibropellin Ia	0.0092	0.2977	0.2421
Echinococcus multilocularis	protein jagged 1	0.0092	0.2977	0.2421
Brugia malayi	notch-like transmembrane receptor	0.0092	0.2977	0.2977
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0242	1	1
Echinococcus multilocularis	neural cadherin	0.0092	0.2977	0.2421
Loa Loa (eye worm)	hypothetical protein	0.0092	0.2977	0.2977
Onchocerca volvulus		0.0092	0.2977	0.2421
Onchocerca volvulus	Putative cubilin	0.0092	0.2977	0.2421
Loa Loa (eye worm)	hypothetical protein	0.0092	0.2977	0.2977
Brugia malayi	Calcium binding EGF domain containing protein	0.0092	0.2977	0.2977
Brugia malayi	EGF-like domain containing protein	0.0092	0.2977	0.2977
Echinococcus granulosus	protein jagged 2	0.0092	0.2977	0.2421
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0092	0.2977	0.2421
Echinococcus multilocularis	neurogenic locus protein delta	0.0092	0.2977	0.2421
Schistosoma mansoni	cell polarity protein	0.0092	0.2977	0.2421
Loa Loa (eye worm)	hypothetical protein	0.0092	0.2977	0.2977
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.0874	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0733	0.0733
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0242	1	1
Giardia lamblia	High cysteine protein	0.0092	0.2977	0.5
Echinococcus multilocularis	slit 2 protein	0.0092	0.2977	0.2421
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.0874	0.0152
Echinococcus multilocularis	fibrillin 1	0.0242	1	1
Loa Loa (eye worm)	hypothetical protein	0.0092	0.2977	0.2977
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0733	0.0733
Brugia malayi	Calcium binding EGF domain containing protein	0.0092	0.2977	0.2977
Echinococcus multilocularis	protein jagged 2	0.0092	0.2977	0.2421
Schistosoma mansoni	hypothetical protein	0.0092	0.2977	0.2421
Echinococcus granulosus	protein jagged 1	0.0092	0.2977	0.2421
Mycobacterium ulcerans	hypothetical protein	0.0045	0.0733	1
Loa Loa (eye worm)	Notch2	0.0092	0.2977	0.2977
Echinococcus granulosus	laminin	0.0242	1	1
Echinococcus multilocularis	neurogenic locus notch protein	0.0092	0.2977	0.2421
Brugia malayi	EGF-like domain containing protein	0.0092	0.2977	0.2977
Onchocerca volvulus	Arrow homolog	0.0242	1	1
Loa Loa (eye worm)	hypothetical protein	0.0092	0.2977	0.2977
Loa Loa (eye worm)	hypothetical protein	0.0092	0.2977	0.2977
Loa Loa (eye worm)	cytochrome P450 family protein	0.0031	0.0104	0.0104
Brugia malayi	Calcium binding EGF domain containing protein	0.0092	0.2977	0.2977
Brugia malayi	EGF-like domain containing protein	0.0092	0.2977	0.2977
Loa Loa (eye worm)	hypothetical protein	0.0092	0.2977	0.2977
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0874	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0092	0.2977	0.2977
Echinococcus multilocularis	neurogenic locus protein delta	0.0092	0.2977	0.2421
Schistosoma mansoni	egf-like domain protein	0.0242	1	1
Brugia malayi	Trypsin family protein	0.0045	0.0733	0.0733
Schistosoma mansoni	notch	0.0092	0.2977	0.2421
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0048	0.0874	0.0874
Leishmania major	cytochrome p450-like protein	0.0029	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0092	0.2977	0.2977
Schistosoma mansoni	hypothetical protein	0.0092	0.2977	0.2421
Schistosoma mansoni	septate junction protein	0.0092	0.2977	0.2421
Loa Loa (eye worm)	hypothetical protein	0.0242	1	1
Echinococcus multilocularis	geminin	0.0176	0.6905	0.666
Onchocerca volvulus		0.0092	0.2977	0.2421
Trypanosoma cruzi	cytochrome P450, putative	0.0029	0	0.5
Trypanosoma cruzi	cytochrome P450, putative	0.0029	0	0.5
Loa Loa (eye worm)	notch protein	0.0092	0.2977	0.2977
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0092	0.2977	0.2421
Brugia malayi	Cytochrome P450 family protein	0.0031	0.0104	0.0104
Echinococcus multilocularis	Tolloid protein 1	0.0242	1	1
Loa Loa (eye worm)	hypothetical protein	0.0242	1	1
Echinococcus multilocularis	laminin	0.0242	1	1
Loa Loa (eye worm)	hypothetical protein	0.0092	0.2977	0.2977
Schistosoma mansoni	notch	0.0092	0.2977	0.2421
Brugia malayi	EGF-like domain containing protein	0.0092	0.2977	0.2977
Loa Loa (eye worm)	hypothetical protein	0.0092	0.2977	0.2977
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0733	0.0733
Schistosoma mansoni	notch	0.0092	0.2977	0.2421
Brugia malayi	hypothetical protein	0.0045	0.0733	0.0733
Echinococcus granulosus	Tolloid protein 1	0.0242	1	1
Loa Loa (eye worm)	hypothetical protein	0.0092	0.2977	0.2977
Brugia malayi	Trypsin family protein	0.0045	0.0733	0.0733
Schistosoma mansoni	notch	0.0092	0.2977	0.2421
Loa Loa (eye worm)	hypothetical protein	0.0092	0.2977	0.2977
Brugia malayi	Muscle positioning protein 4	0.0092	0.2977	0.2977
Echinococcus granulosus	protein jagged 2	0.0092	0.2977	0.2421
Loa Loa (eye worm)	trypsin family protein	0.0045	0.0733	0.0733
Trypanosoma brucei	cytochrome P450, putative	0.0029	0	0.5
Brugia malayi	Cadherin domain containing protein	0.0092	0.2977	0.2977
Loa Loa (eye worm)	hypothetical protein	0.0092	0.2977	0.2977

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC80 (functional)	= 0.0625 ug ml-1	Antifungal activity against Candida albicans ATCC Y0109 after 24 hrs by micro-broth dilution method	ChEMBL.	21531485
MIC80 (functional)	= 0.25 ug ml-1	Antifungal activity against Cryptococcus neoformans ATCC BLS108 after 72 hrs by micro-broth dilution method	ChEMBL.	21531485

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: CHEMBL1796913

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 994401