TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 508.528 | Formula: C28H24N6O4
H donors: 6 H acceptors: 4 LogP: 7.11 Rotable bonds: 9
Rule of 5 violations (Lipinski): 3
SMILES: O/N=C(\C(=N/O)\c1ccccc1)/Nc1ccc(cc1)c1ccc(cc1)N/C(=N/O)/C(=N\O)/c1ccccc1
InChi: 1S/C28H24N6O4/c35-31-25(21-7-3-1-4-8-21)27(33-37)29-23-15-11-19(12-16-23)20-13-17-24(18-14-20)30-28(34-38)26(32-36)22-9-5-2-6-10-22/h1-18,35-38H,(H,29,33)(H,30,34)/b31-25-,32-26-
InChiKey: UQUJZHCFKUKAEY-WVMMTVHUSA-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	sodium channel protein	0.0267	1	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0772	0.0926
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0038	0.0798	0.1758
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0038	0.0798	0.1758
Plasmodium vivax	ataxin-2 like protein, putative	0.0027	0.0388	0.5
Echinococcus granulosus	voltage gated sodium channel Nav1 alpha subunit	0.0267	1	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.1457	0.2573
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0054	0.1457	0.3207
Brugia malayi	latrophilin 2 splice variant baaae	0.0037	0.0772	0.17
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0798	0.0989
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.003	0.0487	1
Schistosoma mansoni	hypothetical protein	0.0038	0.0798	1
Onchocerca volvulus	Deterin homolog	0.0038	0.0798	0.5
Leishmania major	hypothetical protein, conserved	0.0251	0.9355	0.9329
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.003	0.0487	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0131	0.4542	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0798	0.0989
Schistosoma mansoni	inhibitor of apoptosis protein	0.0038	0.0798	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0388	0.5
Brugia malayi	hypothetical protein	0.0027	0.0388	0.0853
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0054	0.1457	0.3207
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0054	0.1457	0.2573
Onchocerca volvulus		0.0038	0.0798	0.5
Brugia malayi	MH2 domain containing protein	0.0131	0.4542	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0388	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0131	0.4542	1
Schistosoma mansoni	inhibitor of apoptosis (iap) domain family member	0.0038	0.0798	1
Leishmania major	calcium channel protein, putative,ion transporter, putative	0.0267	1	1
Trypanosoma cruzi	cyclic nucleotide phosphodiesterase	0.0251	0.9355	1
Trypanosoma brucei	3', 5'-cyclic nucleotide phosphodiesterase, putative	0.0251	0.9355	1

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4.758	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.723	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.712	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.698	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.692	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.554	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.514	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.497	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.484	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL2002131

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 1638228