TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 273.259 | Formula: C15H12FNO3
H donors: 0 H acceptors: 2 LogP: 1.93 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: CO[C@@H]1C=CC[C@H]2[C@]1(C#N)C(=O)c1c(O2)ccc(c1)F
InChi: 1S/C15H12FNO3/c1-19-12-3-2-4-13-15(12,8-17)14(18)10-7-9(16)5-6-11(10)20-13/h2-3,5-7,12-13H,4H2,1H3/t12-,13+,15-/m1/s1
InChiKey: UOCCMGUGMXIMIO-VNHYZAJKSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	butyrylcholinesterase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	carboxylesterase 5A	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma japonicum	Acetylcholinesterase 1 precursor, putative	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	carboxylesterase 5A	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Brugia malayi	Carboxylesterase family protein	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	acetylcholinesterase 1	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	carboxylesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma japonicum	ko:K01049 acetylcholinesterase [EC3.1.1.7], putative	Get druggable targets OG5_126875	All targets in OG5_126875
Brugia malayi	Carboxylesterase family protein	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Carboxylesterase family protein	butyrylcholinesterase	602 aa	546 aa	30.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Protein kinase domain containing protein	0.0025	0.0863	0.0863
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0043	0.3859	0.3859
Brugia malayi	Protein kinase domain containing protein	0.0025	0.0863	0.0863
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0043	0.3859	0.3859
Brugia malayi	protein-tyrosine kinase	0.0025	0.0863	0.0863
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0043	0.3859	0.3859
Schistosoma mansoni	growth factor receptor-bound protein	0.0038	0.2997	0.2997
Loa Loa (eye worm)	hypothetical protein	0.0082	1	1
Brugia malayi	Protein kinase domain containing protein	0.0025	0.0863	0.0863
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0038	0.2997	0.2997
Onchocerca volvulus		0.0025	0.0863	1
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0043	0.3859	0.3859
Echinococcus granulosus	tyrosine kinase	0.0025	0.0863	0.0863
Echinococcus multilocularis	carboxylesterase 5A	0.0082	1	1
Echinococcus multilocularis	tyrosine kinase	0.0025	0.0863	0.0863
Loa Loa (eye worm)	TK/FER protein kinase	0.0025	0.0863	0.0863
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0025	0.0863	0.0863
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0025	0.0863	0.0863
Echinococcus granulosus	c src tyrosine kinase	0.0043	0.3859	0.3859
Echinococcus granulosus	carboxylesterase 5A	0.0082	1	1
Loa Loa (eye worm)	carboxylesterase	0.0082	1	1
Echinococcus granulosus	acetylcholinesterase	0.0082	1	1
Onchocerca volvulus		0.0025	0.0863	1
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0043	0.3859	0.3859
Schistosoma mansoni	tyrosine kinase	0.0043	0.3859	0.3859
Echinococcus granulosus	tyrosine protein kinase Blk	0.0025	0.0863	0.0863
Echinococcus granulosus	tyrosine kinase	0.0025	0.0863	0.0863
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0863	0.0863
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0025	0.0863	0.0863
Brugia malayi	Variant SH3 domain containing protein	0.0038	0.2997	0.2997
Schistosoma mansoni	tyrosine kinase	0.0043	0.3859	0.3859
Brugia malayi	Sex muscle abnormal protein 5	0.0038	0.2997	0.2997
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0043	0.3859	0.3859
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0038	0.2997	0.2997
Schistosoma mansoni	nck2/grb4	0.0038	0.2997	0.2997
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0025	0.0863	1
Echinococcus multilocularis	tyrosine protein kinase shark	0.0025	0.0863	0.0863
Echinococcus multilocularis	c src tyrosine kinase	0.0043	0.3859	0.3859
Echinococcus granulosus	acetylcholinesterase	0.0082	1	1
Schistosoma mansoni	tyrosine kinase	0.0043	0.3859	0.3859
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0082	1	1
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0025	0.0863	0.0863
Echinococcus multilocularis	NCK adaptor protein	0.0038	0.2997	0.2997
Echinococcus multilocularis	acetylcholinesterase	0.0082	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0025	0.0863	0.0863
Echinococcus granulosus	growth factor receptor bound protein 2	0.0038	0.2997	0.2997
Loa Loa (eye worm)	TK protein kinase	0.0025	0.0863	0.0863
Brugia malayi	SRC-1	0.0043	0.3859	0.3859
Echinococcus granulosus	tyrosine protein kinase Srms	0.0025	0.0863	0.0863
Brugia malayi	SH2 domain containing protein	0.0025	0.0863	0.0863
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0043	0.3859	0.3859
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0038	0.2997	0.2997
Schistosoma mansoni	tyrosine kinase	0.0025	0.0863	0.0863
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0025	0.0863	0.0863
Loa Loa (eye worm)	SRC-1	0.0043	0.3859	0.3859
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0025	0.0863	0.0863
Schistosoma mansoni	tyrosine kinase	0.0025	0.0863	0.0863
Brugia malayi	SH2 domain containing protein	0.0025	0.0863	0.0863
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0025	0.0863	0.0863
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0038	0.2997	0.2997
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0043	0.3859	0.3859
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0043	0.3859	0.3859
Onchocerca volvulus		0.0025	0.0863	1
Schistosoma mansoni	tyrosine kinase	0.0043	0.3859	0.3859
Loa Loa (eye worm)	TK/FER protein kinase	0.0025	0.0863	0.0863
Onchocerca volvulus		0.0025	0.0863	1
Echinococcus granulosus	NCK adaptor protein	0.0038	0.2997	0.2997
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0043	0.3859	0.3859
Brugia malayi	Tyrosine-protein kinase abl-1	0.0043	0.3859	0.3859
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0043	0.3859	0.3859
Loa Loa (eye worm)	acetylcholinesterase 1	0.0082	1	1
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0043	0.3859	0.3859
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0043	0.3859	0.3859
Loa Loa (eye worm)	hypothetical protein	0.0082	1	1
Brugia malayi	Variant SH3 domain containing protein	0.0038	0.2997	0.2997
Onchocerca volvulus		0.0025	0.0863	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.2997	0.2997
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0043	0.3859	0.3859
Schistosoma mansoni	growth factor receptor-bound protein	0.0038	0.2997	0.2997
Echinococcus multilocularis	acetylcholinesterase	0.0082	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0025	0.0863	0.0863
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0043	0.3859	0.3859
Loa Loa (eye worm)	TK/FER protein kinase	0.0025	0.0863	0.0863
Schistosoma mansoni	adapter molecule crk	0.0038	0.2997	0.2997
Loa Loa (eye worm)	TK/FER protein kinase	0.0025	0.0863	0.0863
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0043	0.3859	0.3859
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0025	0.0863	0.0863
Loa Loa (eye worm)	TK/FER protein kinase	0.0025	0.0863	0.0863
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0043	0.3859	0.3859
Brugia malayi	hypothetical protein	0.0025	0.0863	0.0863
Brugia malayi	Protein kinase domain containing protein	0.0025	0.0863	0.0863
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0043	0.3859	0.3859
Echinococcus granulosus	tyrosine protein kinase shark	0.0025	0.0863	0.0863
Schistosoma mansoni	serine/threonine protein kinase	0.0024	0.0786	0.0786
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0043	0.3859	0.3859
Brugia malayi	Protein kinase domain containing protein	0.0025	0.0863	0.0863
Brugia malayi	Carboxylesterase family protein	0.0082	1	1
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0043	0.3859	0.3859
Loa Loa (eye worm)	TK/ABL protein kinase	0.0025	0.0863	0.0863
Onchocerca volvulus		0.0025	0.0863	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0025	0.0863	0.0863
Loa Loa (eye worm)	TK/FER protein kinase	0.0025	0.0863	0.0863
Loa Loa (eye worm)	TK/FER protein kinase	0.0025	0.0863	0.0863
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0043	0.3859	0.3859

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.28 uM	In vitro inhibitory activity against acetylcholinesterase	ChEMBL.	10230623
IC50 (binding)	> 2 uM	In vitro inhibitory activity against Butyrylcholinesterase	ChEMBL.	10230623
IC50 (binding)	> 2 uM	In vitro inhibitory activity against Butyrylcholinesterase	ChEMBL.	10230623

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: CHEMBL174650

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 310018