TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 436.931 | Formula: C25H25ClN2O3
H donors: 2 H acceptors: 3 LogP: 6.1 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)CCCCOc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2C.Cl
InChi: 1S/C25H24N2O3.ClH/c1-17-7-6-9-21-24(17)27-22-10-3-2-8-20(22)25(21)26-18-12-14-19(15-13-18)30-16-5-4-11-23(28)29;/h2-3,6-10,12-15H,4-5,11,16H2,1H3,(H,26,27)(H,28,29);1H
InChiKey: YTSUFVHRJKRPEC-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	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0004	0.0162	0.0722
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0004	0.0162	0.0722
Onchocerca volvulus		0.0106	1	1
Echinococcus multilocularis	c src tyrosine kinase	0.0004	0.0162	0.0722
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0004	0.0162	0.0722
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0004	0.0162	0.0722
Echinococcus granulosus	NCK adaptor protein	0.0003	0.0116	0.0514
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0025	0.2245	0.5
Brugia malayi	Common central domain of tyrosinase family protein	0.0106	1	1
Trypanosoma brucei	ubiquitin-protein ligase, putative	0.0025	0.2245	0.5
Loa Loa (eye worm)	SRC-1	0.0004	0.0162	0.0162
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0004	0.0162	0.0722
Schistosoma mansoni	growth factor receptor-bound protein	0.0003	0.0116	0.0116
Schistosoma mansoni	tyrosinase precursor	0.0106	1	1
Schistosoma mansoni	tyrosine kinase	0.0004	0.0162	0.0162
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0106	1	1
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0004	0.0162	0.0722
Loa Loa (eye worm)	ShTK domain-containing protein	0.0106	1	1
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0003	0.0116	0.0116
Schistosoma mansoni	tyrosine kinase	0.0004	0.0162	0.0162
Onchocerca volvulus		0.0106	1	1
Schistosoma mansoni	tyrosinase precursor	0.0106	1	1
Loa Loa (eye worm)	tyrosinase 1	0.0106	1	1
Plasmodium vivax	ubiquitin-conjugating enzyme E2 N, putative	0.0025	0.2245	0.5
Entamoeba histolytica	ubiquitin-conjugating enzyme family protein	0.0025	0.2245	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0004	0.0162	0.0722
Brugia malayi	ubiquitin conjugating enzyme protein 13	0.0025	0.2245	0.2245
Loa Loa (eye worm)	ShTK domain-containing protein	0.0106	1	1
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0004	0.0162	0.0722
Schistosoma mansoni	ubiquitin conjugating enzyme 13	0.0025	0.2245	0.2245
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0003	0.0116	0.0116
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0004	0.0162	0.0722
Schistosoma mansoni	tyrosine kinase	0.0004	0.0162	0.0162
Echinococcus granulosus	growth factor receptor bound protein 2	0.0003	0.0116	0.0514
Echinococcus granulosus	ubiquitin conjugating enzyme E2 N	0.0025	0.2245	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0004	0.0162	0.0722
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0004	0.0162	0.0162
Onchocerca volvulus		0.0106	1	1
Toxoplasma gondii	ubiquitin-conjugating enzyme subfamily protein	0.0025	0.2245	0.5
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0025	0.2245	0.5
Brugia malayi	Variant SH3 domain containing protein	0.0003	0.0116	0.0116
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0004	0.0162	0.0722
Plasmodium falciparum	ubiquitin-conjugating enzyme E2 N, putative	0.0025	0.2245	0.5
Loa Loa (eye worm)	hypothetical protein	0.0106	1	1
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0003	0.0116	0.0514
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0004	0.0162	0.0722
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0025	0.2245	0.5
Echinococcus granulosus	c src tyrosine kinase	0.0004	0.0162	0.0722
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0004	0.0162	0.0722
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0106	1	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0004	0.0162	0.0722
Brugia malayi	Sex muscle abnormal protein 5	0.0003	0.0116	0.0116
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0004	0.0162	0.0722
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0025	0.2245	0.2245
Brugia malayi	Variant SH3 domain containing protein	0.0003	0.0116	0.0116
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0025	0.2245	0.2245
Brugia malayi	Ubiquitin conjugating enzyme protein 13	0.0025	0.2245	0.2245
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0004	0.0162	0.0722
Onchocerca volvulus		0.0106	1	1
Schistosoma mansoni	nck2/grb4	0.0003	0.0116	0.0116
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0106	1	1
Schistosoma mansoni	growth factor receptor-bound protein	0.0003	0.0116	0.0116
Brugia malayi	SRC-1	0.0004	0.0162	0.0162
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0004	0.0162	0.0722
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0004	0.0162	0.0722
Leishmania major	ubiquitin-conjugating enzyme e2, putative	0.0025	0.2245	0.5
Schistosoma mansoni	adapter molecule crk	0.0003	0.0116	0.0116
Echinococcus multilocularis	NCK adaptor protein	0.0003	0.0116	0.0514
Brugia malayi	Hypothetical tyrosinase-like protein F21C3.2 in chromosome I	0.0106	1	1
Echinococcus multilocularis	ubiquitin conjugating enzyme E2 N	0.0025	0.2245	1
Loa Loa (eye worm)	hypothetical protein	0.0106	1	1
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0004	0.0162	0.0722
Brugia malayi	Tyrosine-protein kinase abl-1	0.0004	0.0162	0.0162
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0025	0.2245	0.5
Loa Loa (eye worm)	hypothetical protein	0.0003	0.0116	0.0116
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0004	0.0162	0.0722
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0003	0.0116	0.0116
Schistosoma mansoni	tyrosine kinase	0.0004	0.0162	0.0162

Activities

Activity type	Activity value	Assay description	Source	Reference
LD10 (ADMET)	> 500 mg kg-1	Toxicity in ip dosed C3H/DBA2F1 hybrid mouse allografted with mouse L1210 cells administered for 5 days measured up to 8 days	ChEMBL.	660586

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: CHEMBL3249617

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 1896915