TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 534.577 | Formula: C33H27FN2O4
H donors: 2 H acceptors: 2 LogP: 4.69 Rotable bonds: 4
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc2c(cc1OC)CC1(C2=O)C(c2ccc(cc2)F)C(NC21C(=O)Nc1c2cccc1)c1ccccc1
InChi: 1S/C33H27FN2O4/c1-39-26-16-21-18-32(30(37)23(21)17-27(26)40-2)28(19-12-14-22(34)15-13-19)29(20-8-4-3-5-9-20)36-33(32)24-10-6-7-11-25(24)35-31(33)38/h3-17,28-29,36H,18H2,1-2H3,(H,35,38)
InChiKey: KEKTVADTRWDTIX-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	acetylcholinesterase (Yt blood group)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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	carboxylesterase 5A	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
Brugia malayi	Carboxylesterase family 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
Echinococcus granulosus	acetylcholinesterase	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
Loa Loa (eye worm)	acetylcholinesterase 1	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 granulosus	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Carboxylesterase family protein	acetylcholinesterase (Yt blood group)	614 aa	510 aa	26.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Plasmodium vivax	heat shock protein 90, putative	0.0687	0.3787	0.2588
Mycobacterium tuberculosis	Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G)	0.1336	0.7856	1
Leishmania major	heat shock protein 83-1	0.1677	1	1
Entamoeba histolytica	90 kDa heat shock protein, putative	0.0687	0.3787	0.2588
Trypanosoma cruzi	Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase, putative	0.0342	0.1618	0.1618
Trypanosoma brucei	Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase, putative	0.0342	0.1618	0.1618
Mycobacterium ulcerans	heat shock protein 90	0.1336	0.7856	1
Giardia lamblia	Grp94/Hsp90	0.1336	0.7856	0.7443
Leishmania major	mitochondrial DNA topoisomerase II	0.0342	0.1618	0.1618
Giardia lamblia	Heat shock protein HSP 90-alpha	0.1336	0.7856	0.7443
Plasmodium vivax	heat shock protein, putative	0.0687	0.3787	0.2588
Echinococcus granulosus	heat shock protein 75 kDa mitochondrial	0.0687	0.3787	0.2588
Mycobacterium ulcerans	two component regulator - sensor kinase	0.0342	0.1618	0.206
Leishmania major	DNA topoisomerase ii	0.0342	0.1618	0.1618
Leishmania major	heat shock protein 83-1	0.1677	1	1
Trypanosoma cruzi	DNA topoisomerase II, putative	0.0342	0.1618	0.1618
Brugia malayi	heat shock protein 90	0.1677	1	1
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.1336	0.7856	1
Echinococcus multilocularis	heat shock protein	0.1677	1	1
Entamoeba histolytica	heat shock protein 90, putative	0.1677	1	1
Leishmania major	heat shock protein 83-1	0.1677	1	1
Plasmodium falciparum	endoplasmin, putative	0.1029	0.5931	0.5145
Trypanosoma brucei	developmentally regulated phosphoprotein	0.0342	0.1618	0.1618
Trypanosoma brucei	heat shock protein 90, putative	0.1677	1	1
Trypanosoma cruzi	heat shock protein, putative	0.0687	0.3787	0.3787
Mycobacterium ulcerans	putative regultory protein	0.0342	0.1618	0.206
Loa Loa (eye worm)	hypothetical protein	0.0342	0.1618	0.1618
Trichomonas vaginalis	heat shock protein, putative	0.1336	0.7856	0.7443
Trichomonas vaginalis	heat shock protein, putative	0.1336	0.7856	0.7443
Mycobacterium ulcerans	two component sensor kinase MprB	0.0342	0.1618	0.206
Schistosoma mansoni	endoplasmin	0.1677	1	1
Mycobacterium ulcerans	two component sensor histidine kinase SenX3	0.0342	0.1618	0.206
Leishmania major	heat shock protein 83-1	0.1677	1	1
Leishmania major	heat shock protein, putative	0.0687	0.3787	0.3787
Plasmodium falciparum	heat shock protein 90, putative	0.0687	0.3787	0.2588
Giardia lamblia	Heat shock protein HSP 90-alpha	0.1677	1	1
Chlamydia trachomatis	DNA gyrase subunit B	0.0342	0.1618	0.5
Trypanosoma brucei	heat shock protein 84, putative	0.0687	0.3787	0.3787
Echinococcus granulosus	heat shock protein	0.1677	1	1
Plasmodium falciparum	heat shock protein 90, putative	0.0687	0.3787	0.2588
Trypanosoma brucei	heat shock protein, putative	0.1677	1	1
Brugia malayi	Hsp90 protein	0.0687	0.3787	0.3787
Loa Loa (eye worm)	hypothetical protein	0.0342	0.1618	0.1618
Leishmania major	hypothetical protein, conserved	0.0342	0.1618	0.1618
Toxoplasma gondii	Hsp90 domain-containing protein	0.0687	0.3787	0.2588
Loa Loa (eye worm)	hypothetical protein	0.0342	0.1618	0.1618
Brugia malayi	DNA gyrase/topoisomerase IV, A subunit family protein	0.0342	0.1618	0.1618
Trichomonas vaginalis	heat shock protein, putative	0.1677	1	1
Trypanosoma cruzi	heat shock protein 90, putative	0.099	0.5687	0.5687
Trypanosoma brucei	heat shock protein, putative	0.1677	1	1
Leishmania major	heat shock protein 83-1	0.1677	1	1
Trypanosoma brucei	heat shock protein, putative	0.1677	1	1
Loa Loa (eye worm)	endoplasmin	0.1677	1	1
Trypanosoma brucei	DNA topoisomerase II alpha, putative	0.0342	0.1618	0.1618
Trypanosoma cruzi	mitochondrial DNA topoisomerase II, putative	0.0342	0.1618	0.1618
Chlamydia trachomatis	two component regulatory system sensor histidine kinase	0.0342	0.1618	0.5
Leishmania major	heat shock protein 83-1	0.1677	1	1
Leishmania major	heat shock protein 83-1	0.1677	1	1
Trypanosoma cruzi	heat shock protein 90, putative	0.1336	0.7856	0.7856
Trichomonas vaginalis	heat shock protein, putative	0.0687	0.3787	0.2588
Leishmania major	developmentally regulated phosphoprotein-like protein	0.0342	0.1618	0.1618
Schistosoma mansoni	heat shock protein	0.1677	1	1
Mycobacterium ulcerans	sensor kinase from two component regulatory system	0.0342	0.1618	0.206
Trypanosoma cruzi	heat shock protein 85, putative	0.1677	1	1
Echinococcus multilocularis	endoplasmin	0.1336	0.7856	0.7443
Loa Loa (eye worm)	heat shock protein 90	0.1677	1	1
Toxoplasma gondii	heat shock protein HSP90	0.1677	1	1
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.1336	0.7856	0.7443
Mycobacterium ulcerans	two component system membrane associated sensor kinase	0.0342	0.1618	0.206
Leishmania major	heat shock protein 83-1	0.1677	1	1
Leishmania major	heat shock protein 83-1	0.1677	1	1
Entamoeba histolytica	heat shock protein 90, putative	0.1677	1	1
Trypanosoma cruzi	DNA topoisomerase II, putative	0.0342	0.1618	0.1618
Leishmania major	heat shock protein 83-1	0.1677	1	1
Trypanosoma brucei	heat shock protein, putative	0.1677	1	1
Leishmania major	heat shock protein 83-1	0.1677	1	1
Echinococcus multilocularis	heat shock protein 90	0.1677	1	1
Echinococcus multilocularis	heat shock protein 75 kDa, mitochondrial	0.0687	0.3787	0.2588
Mycobacterium ulcerans	two component sensor histidine kinase TrcS	0.0342	0.1618	0.206
Trypanosoma cruzi	mitochondrial DNA topoisomerase II, putative	0.0342	0.1618	0.1618
Brugia malayi	Probable DNA topoisomerase II	0.0342	0.1618	0.1618
Trypanosoma brucei	heat shock protein, putative	0.1677	1	1
Trypanosoma brucei	heat shock protein, putative	0.1677	1	1
Trypanosoma brucei	heat shock protein, putative	0.1677	1	1
Trypanosoma cruzi	heat shock protein 90, putative	0.1677	1	1
Schistosoma mansoni	endoplasmin	0.1677	1	1
Trypanosoma brucei	DNA topoisomerase ii	0.0342	0.1618	0.1618
Leishmania major	heat shock protein 83-1	0.1677	1	1
Brugia malayi	DNA topoisomerase II, alpha isozyme	0.0342	0.1618	0.1618
Echinococcus granulosus	heat shock protein 90	0.1336	0.7856	0.7443
Chlamydia trachomatis	DNA gyrase subunit B	0.0342	0.1618	0.5
Trypanosoma cruzi	heat shock protein 85, putative	0.1677	1	1
Trichomonas vaginalis	endoplasmin, putative	0.1029	0.5931	0.5145
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.1336	0.7856	0.7856
Plasmodium vivax	heat shock protein 86, putative	0.1677	1	1
Trypanosoma brucei	heat shock protein 90, putative	0.1677	1	1
Mycobacterium ulcerans	two component system response phosphate sensor kinase, PhoR	0.0342	0.1618	0.206
Loa Loa (eye worm)	heat shock protein 75	0.0687	0.3787	0.3787
Toxoplasma gondii	heat shock protein 90, putative	0.1677	1	1
Mycobacterium ulcerans	two component sensor histidine kinase PrrB	0.0342	0.1618	0.206
Trichomonas vaginalis	heat shock protein, putative	0.1029	0.5931	0.5145
Toxoplasma gondii	heat shock protein 75, putative	0.0687	0.3787	0.2588
Schistosoma mansoni	heat shock protein	0.1677	1	1
Echinococcus multilocularis	heat shock protein 90	0.1336	0.7856	0.7443
Mycobacterium ulcerans	two component sensor histidine kinase DevS	0.0342	0.1618	0.206
Trypanosoma cruzi	Heat shock protein 83, putative	0.1677	1	1
Onchocerca volvulus	Heat shock protein 75 kDa, mitochondrial homolog	0.0687	0.3787	1
Mycobacterium ulcerans	two component sensory transduction histidine kinase MtrB	0.0342	0.1618	0.206
Leishmania major	heat shock protein 83-1	0.1677	1	1
Trypanosoma brucei	DNA topoisomerase II beta, putative	0.0342	0.1618	0.1618
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.1336	0.7856	1
Loa Loa (eye worm)	TOPoisomerase family member	0.0342	0.1618	0.1618
Echinococcus granulosus	endoplasmin	0.1336	0.7856	0.7443
Leishmania major	heat shock protein 83-1	0.1677	1	1
Trichomonas vaginalis	heat shock protein, putative	0.1336	0.7856	0.7443
Schistosoma mansoni	heat shock protein	0.0687	0.3787	0.2588
Trypanosoma cruzi	developmentally regulated phosphoprotein, putative	0.0342	0.1618	0.1618
Leishmania major	heat shock protein 83-1	0.1677	1	1
Brugia malayi	kinase, mitochondrial precursor	0.0342	0.1618	0.1618
Echinococcus granulosus	heat shock protein 90	0.1677	1	1
Treponema pallidum	heat shock protein 90	0.1336	0.7856	1
Leishmania major	heat shock protein 83-1	0.1677	1	1
Trypanosoma cruzi	heat shock protein 85, putative	0.1336	0.7856	0.7856
Trypanosoma brucei	heat shock protein, putative	0.1677	1	1
Trypanosoma cruzi	heat shock protein 85, putative	0.1677	1	1
Trypanosoma brucei	Heat shock protein 83, putative	0.1677	1	1
Plasmodium falciparum	heat shock protein 90	0.1677	1	1
Plasmodium vivax	endoplasmin, putative	0.1677	1	1
Leishmania major	heat shock protein 83-1	0.1677	1	1
Mycobacterium ulcerans	DNA gyrase subunit B	0.0342	0.1618	0.206

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 6.86 uM/L	Inhibition of human acetyl cholinesterase by Ellmann's method	ChEMBL.	20951037

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: CHEMBL1289825

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 1271895