TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 432.558 | Formula: C26H32N4O2
H donors: 3 H acceptors: 2 LogP: 2.92 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CN1C[C@@H]([C@H](C1)c1ccc(cc1)/C=C/C(=O)Nc1ccccc1N)C(=O)NC1CCCC1
InChi: 1S/C26H32N4O2/c1-30-16-21(22(17-30)26(32)28-20-6-2-3-7-20)19-13-10-18(11-14-19)12-15-25(31)29-24-9-5-4-8-23(24)27/h4-5,8-15,20-22H,2-3,6-7,16-17,27H2,1H3,(H,28,32)(H,29,31)/b15-12+/t21-,22+/m1/s1
InChiKey: QVLDCXKVCVPRRS-WNJALKNKSA-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	dual specificity serine/threonine tyrosine kinase	0.0071	0.6442	0.5932
Loa Loa (eye worm)	TK/FER protein kinase	0.0033	0.1845	0.0675
Echinococcus multilocularis	tyrosine kinase	0.0033	0.1845	0.0675
Trypanosoma brucei	glucose transporter, putative	0.0031	0.1693	1
Trichomonas vaginalis	glucose transporter, putative	0.0031	0.1693	0.0501
Schistosoma mansoni	tyrosine kinase	0.0033	0.1845	0.0675
Leishmania major	glucose transporter, lmgt1	0.0031	0.1693	1
Trypanosoma brucei	THT1 - hexose transporter, putative	0.0031	0.1693	1
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0033	0.1845	0.0675
Loa Loa (eye worm)	TK protein kinase	0.0033	0.1845	0.0675
Echinococcus granulosus	tyrosine protein kinase Srms	0.0033	0.1845	0.0675
Schistosoma mansoni	tyrosine kinase	0.0033	0.1845	0.0675
Trypanosoma brucei	THT1 - hexose transporter, putative	0.0031	0.1693	1
Brugia malayi	hypothetical protein	0.0033	0.1845	0.0675
Echinococcus granulosus	c src tyrosine kinase	0.0033	0.1845	0.0675
Echinococcus granulosus	activin receptor type	0.0028	0.1309	0.0062
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0033	0.1845	0.0675
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0033	0.1845	0.0675
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0033	0.1845	0.0675
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0033	0.1845	0.0675
Onchocerca volvulus		0.0033	0.1845	0.1138
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0033	0.1845	0.0675
Schistosoma mansoni	tyrosine kinase	0.0033	0.1845	0.0675
Trypanosoma brucei	THT1 - hexose transporter, putative	0.0031	0.1693	1
Trypanosoma cruzi	protein kinase, putative	0.0028	0.1255	0.7411
Trypanosoma brucei	glucose transporter 1E	0.0031	0.1693	1
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0033	0.1845	0.0675
Loa Loa (eye worm)	TK/FER protein kinase	0.0033	0.1845	0.0675
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0033	0.1845	0.0675
Trypanosoma brucei	glucose transporter, putative	0.0031	0.1693	1
Trichomonas vaginalis	glucose transporter, putative	0.0031	0.1693	0.0501
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0033	0.1845	0.0675
Brugia malayi	Protein kinase domain containing protein	0.0033	0.1845	0.0675
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0033	0.1845	1
Echinococcus granulosus	tyrosine kinase	0.0033	0.1845	0.0675
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0033	0.1845	0.0675
Echinococcus multilocularis	dual specificity serine:threonine tyrosine	0.0071	0.6442	0.5932
Brugia malayi	protein-tyrosine kinase	0.0033	0.1845	0.0675
Entamoeba histolytica	protein kinase domain containing protein	0.0028	0.1309	0.0919
Schistosoma mansoni	tyrosine kinase	0.0033	0.1845	0.0675
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0033	0.1845	0.0675
Echinococcus multilocularis	General substrate transporter	0.0087	0.8307	0.8064
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0033	0.1845	0.0675
Trypanosoma cruzi	hexose transporter, putative	0.0031	0.1693	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.1845	0.0675
Brugia malayi	SH2 domain containing protein	0.0033	0.1845	0.0675
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0033	0.1845	0.0675
Trypanosoma brucei	glucose transporter, putative	0.0031	0.1693	1
Onchocerca volvulus		0.0033	0.1845	0.1138
Loa Loa (eye worm)	TK/FER protein kinase	0.0033	0.1845	0.0675
Loa Loa (eye worm)	TK/FER protein kinase	0.0033	0.1845	0.0675
Brugia malayi	Protein kinase domain containing protein	0.0033	0.1845	0.0675
Brugia malayi	Tyrosine-protein kinase abl-1	0.0033	0.1845	0.0675
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0033	0.1845	0.0675
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0028	0.1309	0.7732
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0033	0.1845	0.0675
Loa Loa (eye worm)	TK/FER protein kinase	0.0033	0.1845	0.0675
Echinococcus granulosus	tyrosine protein kinase shark	0.0033	0.1845	0.0675
Trichomonas vaginalis	CAMK family protein kinase	0.0071	0.6442	0.5932
Giardia lamblia	Kinase, TTK	0.0071	0.6442	1
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0033	0.1845	0.0675
Schistosoma mansoni	protein kinase	0.0028	0.1309	0.0062
Echinococcus granulosus	tyrosine kinase	0.0033	0.1845	0.0675
Leishmania major	glucose transporter, lmgt2	0.0031	0.1693	1
Onchocerca volvulus		0.0033	0.1845	0.1138
Trichomonas vaginalis	conserved hypothetical protein	0.0031	0.1693	0.0501
Loa Loa (eye worm)	SRC-1	0.0033	0.1845	0.0675
Trypanosoma cruzi	hexose transporter	0.0031	0.1693	1
Echinococcus granulosus	General substrate transporter	0.0087	0.8307	0.8064
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0033	0.1845	0.0675
Echinococcus granulosus	dual specificity serine:threonine tyrosine	0.0071	0.6442	0.5932
Leishmania major	glucose transporter/membrane transporter D2, putative	0.0031	0.1693	1
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0033	0.1845	0.0675
Schistosoma mansoni	protein kinase	0.0028	0.1309	0.0062
Loa Loa (eye worm)	TTK protein kinase	0.0071	0.6442	0.5932
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0033	0.1845	0.0675
Trypanosoma brucei	glucose transporter, putative	0.0031	0.1693	1
Brugia malayi	Protein kinase domain containing protein	0.0033	0.1845	0.0675
Trypanosoma brucei	glucose transporter, putative	0.0031	0.1693	1
Echinococcus granulosus	dual specificity testis-specific protein kinase	0.0028	0.1309	0.0062
Onchocerca volvulus		0.0033	0.1845	0.1138
Trypanosoma brucei	protein kinase, putative	0.0028	0.1309	0.1237
Leishmania major	protein kinase, putative	0.0028	0.1309	0.1237
Echinococcus multilocularis	tyrosine protein kinase shark	0.0033	0.1845	0.0675
Trypanosoma cruzi	protein kinase, putative	0.0028	0.1255	0.7411
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0033	0.1845	0.0675
Trichomonas vaginalis	sugar transporter, putative	0.0031	0.1693	0.0501
Trypanosoma brucei	STE/STE11 serine/threonine-protein kinase, putative	0.0028	0.1309	0.1237
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0033	0.1845	0.0675
Echinococcus multilocularis	activin receptor type	0.0028	0.1309	0.0062
Brugia malayi	Protein kinase domain containing protein	0.0033	0.1845	0.0675
Trypanosoma cruzi	hexose transporter, putative	0.0031	0.1693	1
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0033	0.1899	0.0737
Brugia malayi	SRC-1	0.0033	0.1845	0.0675
Loa Loa (eye worm)	TK/FER protein kinase	0.0033	0.1845	0.0675
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0033	0.1845	0.0675
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0033	0.1845	0.0675
Brugia malayi	SH2 domain containing protein	0.0033	0.1845	0.0675
Loa Loa (eye worm)	TK/FER protein kinase	0.0033	0.1845	0.0675
Trichomonas vaginalis	sugar transporter, putative	0.0031	0.1693	0.0501
Trypanosoma brucei	glucose transporter 2A	0.0031	0.1693	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0033	0.1845	0.0675
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0033	0.1845	0.0675
Loa Loa (eye worm)	TK/ABL protein kinase	0.0033	0.1845	0.0675
Brugia malayi	Protein kinase domain containing protein	0.0033	0.1845	0.0675
Onchocerca volvulus		0.0033	0.1845	0.1138
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0033	0.1845	0.0675
Trypanosoma brucei	glucose transporter, putative	0.0031	0.1693	1
Onchocerca volvulus	Dual specificity protein kinase TTK homolog	0.0071	0.6442	1
Schistosoma mansoni	protein kinase	0.0028	0.1309	0.0062
Leishmania major	glucose transporter, lmgt3	0.0031	0.1693	1
Brugia malayi	Protein kinase domain containing protein	0.0071	0.6442	0.5932
Echinococcus multilocularis	c src tyrosine kinase	0.0033	0.1845	0.0675
Onchocerca volvulus		0.0033	0.1845	0.1138
Loa Loa (eye worm)	TK/FER protein kinase	0.0033	0.1845	0.0675
Trichomonas vaginalis	conserved hypothetical protein	0.0031	0.1693	0.0501
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0033	0.1845	0.0675
Schistosoma mansoni	tyrosine kinase	0.0033	0.1845	0.0675
Echinococcus multilocularis	dual specificity testis specific protein kinase	0.0028	0.1309	0.0062
Loa Loa (eye worm)	TK/FER protein kinase	0.0033	0.1845	0.0675
Echinococcus granulosus	tyrosine protein kinase Blk	0.0033	0.1845	0.0675
Toxoplasma gondii	calcium dependent protein kinase CDPK8	0.0028	0.1309	0.0062
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0033	0.1845	0.0675
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0028	0.1309	0.7732
Trichomonas vaginalis	CAMK family protein kinase	0.0071	0.6442	0.5932
Plasmodium falciparum	protein kinase, putative	0.0028	0.1309	0.0062
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0033	0.1845	0.0675
Trypanosoma brucei	glucose transporter, putative	0.0031	0.1693	1
Schistosoma mansoni	tyrosine kinase	0.0033	0.1845	0.0675
Trichomonas vaginalis	sugar transporter, putative	0.0031	0.1693	0.0501
Trypanosoma cruzi	hexose transporter, putative	0.0031	0.1693	1
Trypanosoma brucei	glucose transporter, putative	0.0031	0.1693	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 180 %	Inhibition of Class 1 histone deacetylase in human HeLa cells assessed as induction in p21 protein expression at 3 uM incubated for 16 hrs by luciferase reporter gene assay relative to HDAC inhibitor entinostat	ChEMBL.	23061376
CL (ADMET)	= 61 ml/min.kg	Clearance in mouse liver microsomes at 1 uM incubated for 10 mins by LC-MS/MS method	ChEMBL.	23061376

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: CHEMBL2178213

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1723075