TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 305.312 | Formula: C12H11N5O3S
H donors: 5 H acceptors: 3 LogP: 1.15 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1ccccc1)NNC=C1C(=O)NC(=S)NC1=O
InChi: 1S/C12H11N5O3S/c18-9-8(10(19)16-12(21)15-9)6-13-17-11(20)14-7-4-2-1-3-5-7/h1-6,13H,(H2,14,17,20)(H2,15,16,18,19,21)
InChiKey: HIUCNIMSNNACIS-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	butyrylcholinesterase	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Carboxylesterase family protein	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 multilocularis	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)	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
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
Loa Loa (eye worm)	carboxylesterase	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 granulosus	acetylcholinesterase	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
Schistosoma japonicum	ko:K01049 acetylcholinesterase [EC3.1.1.7], putative	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)	acetylcholinesterase 1	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
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0051	0.0545	0.0545
Onchocerca volvulus		0.0049	0.049	0.5
Echinococcus multilocularis	para nitrobenzyl esterase	0.0049	0.049	0.055
Brugia malayi	Carboxylesterase family protein	0.0049	0.049	0.049
Brugia malayi	hypothetical protein	0.004	0.0168	0.0168
Echinococcus granulosus	tar DNA binding protein	0.007	0.1225	0.1375
Echinococcus multilocularis	carboxylesterase 5A	0.0292	0.8908	1
Onchocerca volvulus		0.0049	0.049	0.5
Echinococcus granulosus	jumonji domain containing protein	0.0045	0.0354	0.0397
Brugia malayi	TAR-binding protein	0.007	0.1225	0.1225
Onchocerca volvulus		0.0049	0.049	0.5
Onchocerca volvulus		0.0049	0.049	0.5
Schistosoma mansoni	hypothetical protein	0.0189	0.5356	0.6013
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.0545	0.0612
Echinococcus multilocularis	acetylcholinesterase	0.0292	0.8908	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.0545	0.0612
Echinococcus granulosus	acetylcholinesterase	0.0292	0.8908	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0292	0.8908	1
Schistosoma mansoni	hypothetical protein	0.0189	0.5356	0.6013
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0049	0.049	0.055
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0049	0.049	0.055
Brugia malayi	Carboxylesterase family protein	0.0049	0.049	0.049
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0049	0.049	0.055
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.007	0.1225	0.1225
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0049	0.049	0.5
Brugia malayi	jmjC domain containing protein	0.0107	0.2485	0.2485
Echinococcus granulosus	BC026374 protein S09 family	0.0049	0.049	0.055
Schistosoma mansoni	tar DNA-binding protein	0.007	0.1225	0.1375
Loa Loa (eye worm)	carboxylesterase	0.0049	0.049	0.049
Echinococcus multilocularis	neuroligin	0.0049	0.049	0.055
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0039	0.0148	0.0167
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0049	0.049	0.055
Schistosoma mansoni	tar DNA-binding protein	0.007	0.1225	0.1375
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0049	0.049	0.055
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.0545	0.0612
Brugia malayi	Carboxylesterase family protein	0.0292	0.8908	0.8908
Echinococcus multilocularis	tar DNA binding protein	0.007	0.1225	0.1375
Schistosoma mansoni	transcription factor LCR-F1	0.004	0.0168	0.0188
Schistosoma mansoni	BC026374 protein (S09 family)	0.0049	0.049	0.055
Onchocerca volvulus		0.0049	0.049	0.5
Schistosoma mansoni	acetylcholinesterase	0.0049	0.049	0.055
Schistosoma mansoni	hypothetical protein	0.0076	0.1417	0.1591
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.004	0.0168	0.0188
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0049	0.049	0.055
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.0545	0.0612
Schistosoma mansoni	tar DNA-binding protein	0.007	0.1225	0.1375
Loa Loa (eye worm)	carboxylesterase	0.0292	0.8908	0.8908
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.004	0.0168	0.0188
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0545	0.0612
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0545	0.0612
Brugia malayi	hypothetical protein	0.0049	0.049	0.049
Entamoeba histolytica	hypothetical protein	0.004	0.0168	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0545	0.0612
Trichomonas vaginalis	spcc417.12 protein, putative	0.0049	0.049	0.5
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0107	0.2485	0.279
Echinococcus multilocularis	acetylcholinesterase	0.0292	0.8908	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.049	0.049
Schistosoma mansoni	gliotactin	0.0049	0.049	0.055
Echinococcus granulosus	lysine specific demethylase 5A	0.0039	0.0148	0.0167
Loa Loa (eye worm)	hypothetical protein	0.0049	0.049	0.049
Echinococcus granulosus	acetylcholinesterase	0.0292	0.8908	1
Echinococcus multilocularis	geminin	0.0189	0.5356	0.6013
Loa Loa (eye worm)	jmjC domain-containing protein	0.0067	0.1115	0.1115
Loa Loa (eye worm)	hypothetical protein	0.0049	0.049	0.049
Schistosoma mansoni	tar DNA-binding protein	0.007	0.1225	0.1375
Loa Loa (eye worm)	carboxylesterase	0.0049	0.049	0.049
Loa Loa (eye worm)	hypothetical protein	0.0111	0.2639	0.2639
Loa Loa (eye worm)	jmjC domain-containing protein	0.0039	0.0148	0.0148
Mycobacterium ulcerans	carboxylesterase, LipT	0.0049	0.049	0.5
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0719	0.0719
Loa Loa (eye worm)	RNA binding protein	0.007	0.1225	0.1225
Loa Loa (eye worm)	STAT protein	0.0323	1	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0292	0.8908	0.8908
Entamoeba histolytica	hypothetical protein	0.004	0.0168	0.5
Echinococcus multilocularis	jumonji domain containing protein	0.0045	0.0354	0.0397
Brugia malayi	Carboxylesterase family protein	0.0049	0.049	0.049
Loa Loa (eye worm)	hypothetical protein	0.0049	0.049	0.049
Loa Loa (eye worm)	hypothetical protein	0.0292	0.8908	0.8908
Echinococcus granulosus	neuroligin	0.0049	0.049	0.055
Loa Loa (eye worm)	hypothetical protein	0.0292	0.8908	0.8908
Schistosoma mansoni	tar DNA-binding protein	0.007	0.1225	0.1375
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0051	0.0545	0.0545
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0111	0.2639	0.2639
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0049	0.049	0.5
Loa Loa (eye worm)	TAR-binding protein	0.007	0.1225	0.1225
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0039	0.0148	0.0167
Brugia malayi	latrophilin 2 splice variant baaae	0.0076	0.1417	0.1417
Echinococcus granulosus	para nitrobenzyl esterase	0.0049	0.049	0.055
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0049	0.049	0.5
Echinococcus granulosus	carboxylesterase 5A	0.0292	0.8908	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.049	0.049
Echinococcus multilocularis	lysine specific demethylase 5A	0.0039	0.0148	0.0167
Entamoeba histolytica	hypothetical protein	0.004	0.0168	0.5
Brugia malayi	Carboxylesterase family protein	0.0049	0.049	0.049
Schistosoma mansoni	jumonji domain containing protein	0.0085	0.1723	0.1934
Schistosoma mansoni	hypothetical protein	0.004	0.0168	0.0188
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0111	0.2639	0.2639
Loa Loa (eye worm)	hypothetical protein	0.0049	0.049	0.049
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0049	0.049	0.055
Loa Loa (eye worm)	hypothetical protein	0.0049	0.049	0.049
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0111	0.2639	0.2639
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0049	0.049	0.5
Entamoeba histolytica	hypothetical protein	0.004	0.0168	0.5
Echinococcus granulosus	geminin	0.0189	0.5356	0.6013
Loa Loa (eye worm)	hypothetical protein	0.0076	0.1417	0.1417
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0107	0.2485	0.279
Brugia malayi	RNA recognition motif domain containing protein	0.007	0.1225	0.1225
Brugia malayi	Carboxylesterase family protein	0.0292	0.8908	0.8908
Brugia malayi	jmjC domain containing protein	0.0039	0.0148	0.0148
Brugia malayi	RNA binding protein	0.007	0.1225	0.1225

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3.31 umol	Inhibition of BChE (unknown origin) using butyryl thiocholine iodide as substrate after 30 mins by Ellman's method	ChEMBL.	No reference
IC50 (binding)	= 74.21 umol	Inhibition of AChE (unknown origin) using acetyl thiocholine iodide as substrate after 30 mins by Ellman's method	ChEMBL.	No reference
Inhibition (binding)	= 66.8 %	Inhibition of AChE (unknown origin) using acetyl thiocholine iodide as substrate at 0.125 mM after 30 mins by Ellman's method	ChEMBL.	No reference
Inhibition (binding)	= 85.12 %	Inhibition of BChE (unknown origin) using butyryl thiocholine iodide as substrate at 0.125 mM after 30 mins by Ellman's method	ChEMBL.	No reference

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: CHEMBL2425407

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 1783709