TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 443.627 | Formula: C28H37N5
H donors: 1 H acceptors: 1 LogP: 4.37 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CN1CCN(CC1)Cc1cccc(c1)c1cc(NCCCN2CCCC2)c2c(n1)cccc2
InChi: 1S/C28H37N5/c1-31-16-18-33(19-17-31)22-23-8-6-9-24(20-23)27-21-28(25-10-2-3-11-26(25)30-27)29-12-7-15-32-13-4-5-14-32/h2-3,6,8-11,20-21H,4-5,7,12-19,22H2,1H3,(H,29,30)
InChiKey: BDCLTSAMXKNHRU-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 multilocularis	growth factor receptor bound protein 2	0.0081	0.0165	0.0235
Schistosoma mansoni	adapter molecule crk	0.0081	0.0165	0.0235
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0092	0.0232	0.033
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0092	0.0232	0.033
Echinococcus multilocularis	thymidylate synthase	0.1258	0.7015	1
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0092	0.0232	0.033
Onchocerca volvulus		0.1258	0.7015	1
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.1771	1	0.5
Schistosoma mansoni	tyrosine kinase	0.0092	0.0232	0.033
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0092	0.0232	0.033
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0081	0.0165	0.0235
Echinococcus multilocularis	c src tyrosine kinase	0.0092	0.0232	0.033
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0081	0.0165	0.0235
Schistosoma mansoni	tyrosine kinase	0.0092	0.0232	0.033
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0092	0.0232	0.033
Echinococcus granulosus	NCK adaptor protein	0.0081	0.0165	0.0235
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0092	0.0232	0.033
Echinococcus multilocularis	dihydrofolate reductase	0.0513	0.268	0.3821
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.1771	1	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0092	0.0232	0.033
Brugia malayi	SRC-1	0.0092	0.0232	0.033
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0092	0.0232	0.033
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0081	0.0165	0.0235
Loa Loa (eye worm)	dihydrofolate reductase	0.0513	0.268	0.3821
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0092	0.0232	0.033
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0092	0.0232	0.033
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0092	0.0232	0.033
Trichomonas vaginalis	conserved hypothetical protein	0.0599	0.3178	0.5
Brugia malayi	hypothetical protein	0.0599	0.3178	0.453
Schistosoma mansoni	tyrosine kinase	0.0092	0.0232	0.033
Schistosoma mansoni	growth factor receptor-bound protein	0.0081	0.0165	0.0235
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0092	0.0232	0.033
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0092	0.0232	0.033
Brugia malayi	Tyrosine-protein kinase abl-1	0.0092	0.0232	0.033
Echinococcus granulosus	thymidylate synthase	0.1258	0.7015	1
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.1258	0.7015	1
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.1771	1	0.5
Schistosoma mansoni	growth factor receptor-bound protein	0.0081	0.0165	0.0235
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0092	0.0232	0.033
Loa Loa (eye worm)	thymidylate synthase	0.1258	0.7015	1
Brugia malayi	dihydrofolate reductase family protein	0.0513	0.268	0.3821
Mycobacterium ulcerans	thymidylate synthase	0.1258	0.7015	1
Loa Loa (eye worm)	SRC-1	0.0092	0.0232	0.033
Brugia malayi	Variant SH3 domain containing protein	0.0081	0.0165	0.0235
Brugia malayi	Dihydrofolate reductase	0.0513	0.268	0.3821
Brugia malayi	Variant SH3 domain containing protein	0.0081	0.0165	0.0235
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.1258	0.7015	1
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.1771	1	0.5
Echinococcus multilocularis	NCK adaptor protein	0.0081	0.0165	0.0235
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0052	0	0.5
Brugia malayi	Sex muscle abnormal protein 5	0.0081	0.0165	0.0235
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0092	0.0232	0.033
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0165	0.0235
Mycobacterium tuberculosis	Hypothetical protein	0.0599	0.3178	0.1148
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.1258	0.7015	1
Echinococcus granulosus	c src tyrosine kinase	0.0092	0.0232	0.033
Echinococcus granulosus	dihydrofolate reductase	0.0513	0.268	0.3821
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0092	0.0232	0.033
Schistosoma mansoni	tyrosine kinase	0.0092	0.0232	0.033
Echinococcus granulosus	growth factor receptor bound protein 2	0.0081	0.0165	0.0235
Schistosoma mansoni	nck2/grb4	0.0081	0.0165	0.0235
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0092	0.0232	0.033
Chlamydia trachomatis	dihydrofolate reductase	0.0513	0.268	0.5
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0092	0.0232	0.033
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.1771	1	1
Schistosoma mansoni	dihydrofolate reductase	0.0513	0.268	0.3821
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0092	0.0232	0.033
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0092	0.0232	0.033
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0092	0.0232	0.033
Brugia malayi	thymidylate synthase	0.1258	0.7015	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= -6.92	Inhibition of CpG-oligodeoxynucleotides-induced immunostimulation in mouse WEHI 231 cells	ChEMBL.	17049254
Log EC50 (functional)	= 6.92	Inhibition of CpG-oligodeoxynucleotides-induced immunostimulation in mouse WEHI 231 cells	ChEMBL.	17049254

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	17049254

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 421925