TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 316.332 | Formula: C15H12N2O4S
H donors: 3 H acceptors: 5 LogP: 2.6 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(ccc1O)c1nnc(s1)c1ccc(cc1O)O
InChi: 1S/C15H12N2O4S/c1-21-13-6-8(2-5-11(13)19)14-16-17-15(22-14)10-4-3-9(18)7-12(10)20/h2-7,18-20H,1H3
InChiKey: IKDWXYVMBFCAJV-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
Electrophorus electricus	Acetylcholinesterase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
Loa Loa (eye worm)	carboxylesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	carboxylesterase 5A	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
Brugia malayi	Carboxylesterase family protein	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
Schistosoma japonicum	ko:K01049 acetylcholinesterase [EC3.1.1.7], putative	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
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
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	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
Drosophila melanogaster	CG10175 gene product from transcript CG10175-RE	Acetylcholinesterase	633 aa	549 aa	30.4 %
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Acetylcholinesterase	633 aa	622 aa	24.9 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	633 aa	597 aa	25.1 %
Echinococcus multilocularis	neuroligin	Acetylcholinesterase	633 aa	507 aa	23.9 %
Echinococcus multilocularis	BC026374 protein (S09 family)	Acetylcholinesterase	633 aa	690 aa	32.3 %
Echinococcus granulosus	BC026374 protein S09 family	Acetylcholinesterase	633 aa	690 aa	31.7 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	633 aa	576 aa	23.4 %
Onchocerca volvulus		Acetylcholinesterase	633 aa	648 aa	25.3 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	633 aa	620 aa	28.4 %
Onchocerca volvulus	Molybdopterin synthase catalytic subunit homolog	Acetylcholinesterase	633 aa	576 aa	28.8 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	633 aa	517 aa	25.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0104	0.2587	0.2587
Loa Loa (eye worm)	hypothetical protein	0.0104	0.2587	0.2587
Schistosoma mansoni	nephrin	0.0036	0.0249	0.0961
Brugia malayi	nuclear hormone receptor family member odr-7	0.0049	0.0706	0.0706
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0104	0.2587	0.2587
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0706	0.0706
Brugia malayi	nuclear receptor NHR-88	0.0104	0.2587	0.2587
Schistosoma mansoni	RAR-like nuclear receptor	0.0104	0.2587	1
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0049	0.0706	0.273
Echinococcus multilocularis	roundabout 2	0.0045	0.0566	0.2187
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0104	0.2587	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0082	0.1823	0.1823
Brugia malayi	nuclear receptor NHR-67	0.0049	0.0706	0.0706
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0049	0.0706	0.0706
Echinococcus multilocularis	ecdysone induced protein 78C	0.0104	0.2587	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0104	0.2587	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0104	0.2587	1
Onchocerca volvulus		0.0104	0.2587	0.2279
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0104	0.2587	1
Schistosoma mansoni	coup transcription factor	0.0104	0.2587	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0104	0.2587	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0104	0.2587	0.2587
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0055	0.0908	0.3508
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0104	0.2587	0.2587
Schistosoma mansoni	nuclear receptor nhr-48	0.0049	0.0706	0.273
Echinococcus granulosus	twitchin	0.0036	0.0249	0.0961
Onchocerca volvulus	Tyrosine kinase homolog	0.0291	0.8958	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0104	0.2587	0.2587
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0104	0.2587	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0055	0.0908	0.3508
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0706	0.0706
Echinococcus multilocularis	FTZ F1 alpha	0.0104	0.2587	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0706	0.0706
Brugia malayi	Nuclear hormone receptor-like 1	0.0104	0.2587	0.2587
Echinococcus granulosus	thyroid hormone receptor alpha	0.0049	0.0706	0.273
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0908	0.0908
Brugia malayi	Carboxylesterase family protein	0.0082	0.1823	0.1823
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0104	0.2587	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0049	0.0706	0.273
Loa Loa (eye worm)	nuclear hormone receptor	0.0049	0.0706	0.0706
Echinococcus granulosus	acetylcholinesterase	0.0082	0.1823	0.7049
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0055	0.0908	0.3508
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0049	0.0706	0.273
Brugia malayi	hypothetical protein	0.0049	0.0706	0.0706
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0104	0.2587	0.2587
Echinococcus granulosus	carboxylesterase 5A	0.0082	0.1823	0.7049
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0049	0.0706	0.273
Echinococcus multilocularis	neuroglian	0.0036	0.0249	0.0961
Brugia malayi	nuclear receptor RXR	0.0055	0.0908	0.0908
Echinococcus granulosus	ecdysone induced protein 78C	0.0104	0.2587	1
Brugia malayi	Steroid receptor seven-up type 2	0.0104	0.2587	0.2587
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0706	0.0706
Brugia malayi	nuclear hormone receptor	0.0049	0.0706	0.0706
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.1823	0.7049
Brugia malayi	ecdysteroid receptor	0.0104	0.2587	0.2587
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0104	0.2587	0.2279
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0049	0.0706	0.273
Brugia malayi	hypothetical protein	0.0055	0.0908	0.0908
Echinococcus multilocularis	carboxylesterase 5A	0.0082	0.1823	0.7049
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0908	0.0908
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0104	0.2587	0.2587
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0104	0.2587	0.2587
Brugia malayi	hypothetical protein	0.0055	0.0908	0.0908
Loa Loa (eye worm)	hypothetical protein	0.0082	0.1823	0.1823
Echinococcus granulosus	acetylcholinesterase	0.0082	0.1823	0.7049
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0104	0.2587	0.2587
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0104	0.2587	0.2587
Schistosoma mansoni	thyroid hormone receptor	0.0104	0.2587	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0104	0.2587	1
Loa Loa (eye worm)	hypothetical protein	0.0104	0.2587	0.2587
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0055	0.0908	0.0908
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0104	0.2587	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0908	0.0908
Schistosoma mansoni	retinoic acid receptor RXR	0.0104	0.2587	1
Schistosoma mansoni	nuclear receptor	0.0049	0.0706	0.273
Schistosoma mansoni	nuclear hormone receptor	0.0049	0.0706	0.273
Brugia malayi	nuclear receptor RXR	0.0049	0.0706	0.0706
Loa Loa (eye worm)	steroid hormone receptor	0.0104	0.2587	0.2587
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0049	0.0706	0.273
Loa Loa (eye worm)	carboxylesterase	0.0082	0.1823	0.1823
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0104	0.2587	1
Schistosoma mansoni	nuclear hormone receptor	0.0104	0.2587	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0104	0.2587	0.2587
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0104	0.2587	0.2587
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0049	0.0706	0.0706
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0317	0.0317
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0104	0.2587	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0104	0.2587	1
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0049	0.0706	0.273
Loa Loa (eye worm)	hypothetical protein	0.0104	0.2587	0.2587
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0706	0.0706
Schistosoma mansoni	nuclear receptor	0.0049	0.0706	0.273
Brugia malayi	ecdysone receptor	0.0049	0.0706	0.0706
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0706	0.0706
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0049	0.0706	0.273
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0104	0.2587	0.2587
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.1823	0.7049
Brugia malayi	nuclear hormone receptor	0.0104	0.2587	0.2587
Brugia malayi	Carboxylesterase family protein	0.0082	0.1823	0.1823
Echinococcus granulosus	neuroglian	0.0036	0.0249	0.0961
Loa Loa (eye worm)	hypothetical protein	0.0104	0.2587	0.2587
Loa Loa (eye worm)	hypothetical protein	0.0104	0.2587	0.2587
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0104	0.2587	0.2587
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0566	0.0566
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0104	0.2587	0.2587
Onchocerca volvulus		0.0281	0.8621	0.9592
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0706	0.0706
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0055	0.0908	0.3508
Echinococcus granulosus	nuclear receptor nhr 48	0.0049	0.0706	0.273
Onchocerca volvulus	Protein ultraspiracle homolog	0.0104	0.2587	0.2279
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0038	0.0317	0.1226
Brugia malayi	orphan nuclear receptor NR2E1	0.0049	0.0706	0.0706
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0082	0.1823	0.7049
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0104	0.2587	1
Schistosoma mansoni	thyroid hormone receptor	0.0104	0.2587	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0566	0.0566
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0104	0.2587	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0104	0.2587	0.2587
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0104	0.2587	0.2587
Loa Loa (eye worm)	hypothetical protein	0.0082	0.1823	0.1823
Loa Loa (eye worm)	hypothetical protein	0.0104	0.2587	0.2587
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0049	0.0706	0.273
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0104	0.2587	1
Onchocerca volvulus	Bile acid receptor homolog	0.0104	0.2587	0.2279
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0706	0.0706
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0104	0.2587	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0055	0.0908	0.0908
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0908	0.0908
Schistosoma mansoni	nuclear hormone receptor	0.0049	0.0706	0.273
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0104	0.2587	0.2587
Schistosoma mansoni	cell adhesion molecule	0.0038	0.0317	0.1226
Loa Loa (eye worm)	DR-78	0.0049	0.0706	0.0706
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0104	0.2587	1
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0049	0.0706	0.273
Echinococcus multilocularis	nuclear receptor nhr 48	0.0049	0.0706	0.273
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0104	0.2587	0.2587
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0706	0.0706
Echinococcus granulosus	roundabout 2	0.0045	0.0566	0.2187
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0104	0.2587	1
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0049	0.0706	0.0706
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0706	0.0706
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0104	0.2587	1
Brugia malayi	hypothetical protein	0.0049	0.0706	0.0706
Brugia malayi	nuclear receptor NHR-88	0.0049	0.0706	0.0706
Schistosoma mansoni	zinc finger protein	0.0049	0.0706	0.273
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0104	0.2587	0.2587
Echinococcus granulosus	FTZ F1 alpha	0.0104	0.2587	1
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0321	1	1
Brugia malayi	conserved hypotetical protein	0.0049	0.0706	0.0706
Brugia malayi	Nuclear hormone receptor E75	0.0049	0.0706	0.0706
Brugia malayi	Nuclear hormone receptor-like 1	0.0055	0.0908	0.0908
Loa Loa (eye worm)	hypothetical protein	0.0104	0.2587	0.2587
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0104	0.2587	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0908	0.0908
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0104	0.2587	0.2587
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0049	0.0706	0.0706
Brugia malayi	Nuclear hormone receptor E75	0.0049	0.0706	0.0706
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0706	0.0706
Brugia malayi	tailless protein	0.0049	0.0706	0.0706
Brugia malayi	steroid hormone receptor	0.0104	0.2587	0.2587
Brugia malayi	photoreceptor-specific nuclear receptor	0.0104	0.2587	0.2587
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0104	0.2587	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0706	0.0706
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0049	0.0706	0.273
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0706	0.0706

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 19.21 uM	Inhibition of electric eel AChE using acetylcholine iodide as substrate after 10 mins by Ellman method	ChEMBL.	23376249
IC50 (binding)	= 112.41 uM	Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 10 mins by Ellman method	ChEMBL.	23376249

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: CHEMBL2337266

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 1733771