TDR Targets

Basic information

Technical information

TDR Targets ID: 223429
Name: [3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybutyl]am ino]methyl]phenyl] N-heptylcarbamate
MW: 544.681 | Formula: C33H40N2O5
H donors: 1 H acceptors: 2 LogP: 7.64 Rotable bonds: 17
Rule of 5 violations (Lipinski): 2
SMILES: CCCCCCCNC(=O)Oc1cccc(c1)CN(CCCCOc1ccc2c(c1)oc1c(c2=O)cccc1)C
InChi: 1S/C33H40N2O5/c1-3-4-5-6-9-19-34-33(37)39-27-14-12-13-25(22-27)24-35(2)20-10-11-21-38-26-17-18-29-31(23-26)40-30-16-8-7-15-28(30)32(29)36/h7-8,12-18,22-23H,3-6,9-11,19-21,24H2,1-2H3,(H,34,37)
InChiKey: QRKHDRGNICJNHM-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

N-heptylcarbamic acid [3-[[methyl-[4-[(9-oxo-3-xanthenyl)oxy]butyl]amino]methyl]phenyl] ester
N-heptylcarbamic acid [3-[[4-(9-ketoxanthen-3-yl)oxybutyl-methyl-amino]methyl]phenyl] ester

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Acetylcholinesterase	Starlite/ChEMBL	References
Homo sapiens	acetylcholinesterase (Yt blood group)	Starlite/ChEMBL	No 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)	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
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)	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
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	acetylcholinesterase	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	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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus	Carnitine O-palmitoyltransferase 2, mitochondrial homolog	Acetylcholinesterase	614 aa	531 aa	39.7 %
Onchocerca volvulus		Acetylcholinesterase	614 aa	583 aa	30.7 %
Brugia malayi	Carboxylesterase family protein	acetylcholinesterase (Yt blood group)	614 aa	510 aa	26.5 %
Echinococcus multilocularis	neuroligin	Acetylcholinesterase	614 aa	496 aa	24.0 %
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Acetylcholinesterase	614 aa	602 aa	24.3 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	614 aa	507 aa	26.4 %
Onchocerca volvulus	Molybdopterin synthase catalytic subunit homolog	Acetylcholinesterase	614 aa	564 aa	29.8 %
Onchocerca volvulus		Acetylcholinesterase	614 aa	632 aa	25.6 %
Drosophila melanogaster	CG10175 gene product from transcript CG10175-RE	Acetylcholinesterase	614 aa	547 aa	32.5 %
Echinococcus granulosus	BC026374 protein S09 family	Acetylcholinesterase	614 aa	642 aa	34.1 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	614 aa	574 aa	24.0 %
Onchocerca volvulus	Putative nuclear protein	Acetylcholinesterase	614 aa	577 aa	40.7 %
Onchocerca volvulus		Acetylcholinesterase	614 aa	581 aa	27.0 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	614 aa	573 aa	30.5 %
Echinococcus multilocularis	BC026374 protein (S09 family)	Acetylcholinesterase	614 aa	642 aa	34.0 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	614 aa	570 aa	25.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium leprae	conserved hypothetical protein	0.0026	0.0083	0.5
Brugia malayi	RNA binding protein	0.0069	0.0985	0.1829
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0028	0.0126	0.0371
Loa Loa (eye worm)	hypothetical protein	0.0091	0.1433	0.2659
Onchocerca volvulus	Glucosylceramidase homolog	0.0185	0.3382	1
Loa Loa (eye worm)	hypothetical protein	0.0165	0.2968	0.5508
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0066	0.0926	1
Loa Loa (eye worm)	hypothetical protein	0.0164	0.2934	0.5445
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0985	0.2914
Schistosoma mansoni	aldehyde dehydrogenase	0.0066	0.0926	0.2738
Trichomonas vaginalis	glucosylceramidase, putative	0.0283	0.5388	1
Onchocerca volvulus		0.0028	0.0126	0.0371
Trichomonas vaginalis	glucosylceramidase, putative	0.0185	0.3382	0.6188
Plasmodium vivax	ataxin-2 like protein, putative	0.0028	0.0124	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.0588	0.1091
Plasmodium falciparum	holo-[acyl-carrier-protein] synthase, putative	0.0026	0.0083	0.668
Trichomonas vaginalis	glucosylceramidase, putative	0.0195	0.3588	0.658
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0126	0.0233
Echinococcus multilocularis	neuropeptide receptor A26	0.0506	1	1
Echinococcus multilocularis	tar DNA binding protein	0.0069	0.0985	0.0985
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0091	0.1433	0.1433
Schistosoma mansoni	lamin	0.003	0.0164	0.0484
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0126	0.0233
Brugia malayi	TAR-binding protein	0.0069	0.0985	0.1829
Trichomonas vaginalis	glucosylceramidase, putative	0.0185	0.3382	0.6188
Trichomonas vaginalis	glucosylceramidase, putative	0.0283	0.5388	1
Echinococcus multilocularis	geminin	0.0185	0.3382	0.3382
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0588	0.1738
Brugia malayi	intermediate filament protein	0.003	0.0164	0.0304
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0126	0.0233
Onchocerca volvulus		0.0091	0.1433	0.4236
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0028	0.0126	0.0126
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0066	0.0926	0.0926
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0126	0.0233
Trichomonas vaginalis	glucosylceramidase, putative	0.0185	0.3382	0.6188
Loa Loa (eye worm)	hypothetical protein	0.003	0.0164	0.0304
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0028	0.0126	0.0126
Schistosoma mansoni	intermediate filament proteins	0.003	0.0164	0.0484
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0069	0.0985	0.1829
Onchocerca volvulus		0.0028	0.0126	0.0371
Brugia malayi	Carboxylesterase family protein	0.0028	0.0126	0.0233
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0588	0.0588
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0126	0.0233
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0.0124	1
Echinococcus granulosus	BC026374 protein S09 family	0.0028	0.0126	0.0126
Onchocerca volvulus		0.0028	0.0126	0.0371
Loa Loa (eye worm)	intermediate filament protein	0.003	0.0164	0.0304
Chlamydia trachomatis	holo [acyl-carrier protein] synthase	0.0026	0.0083	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0985	0.2914
Loa Loa (eye worm)	RNA binding protein	0.0069	0.0985	0.1829
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0588	0.1738
Loa Loa (eye worm)	carboxylesterase	0.0028	0.0126	0.0233
Brugia malayi	Carboxylesterase family protein	0.0028	0.0126	0.0233
Brugia malayi	Carboxylesterase family protein	0.0164	0.2934	0.5445
Echinococcus granulosus	carboxylesterase 5A	0.0164	0.2934	0.2934
Echinococcus multilocularis	lamin dm0	0.003	0.0164	0.0164
Echinococcus multilocularis	musashi	0.003	0.0164	0.0164
Trichomonas vaginalis	glucosylceramidase, putative	0.0283	0.5388	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0283	0.5388	1
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0091	0.1433	0.4236
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0066	0.0926	1
Schistosoma mansoni	lipoxygenase	0.0129	0.2219	0.656
Echinococcus granulosus	intermediate filament protein	0.003	0.0164	0.0164
Brugia malayi	Intermediate filament tail domain containing protein	0.003	0.0164	0.0304
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0588	0.1738
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0129	0.2219	0.2219
Toxoplasma gondii	aldehyde dehydrogenase	0.0066	0.0926	1
Echinococcus granulosus	lamin	0.003	0.0164	0.0164
Echinococcus granulosus	para nitrobenzyl esterase	0.0028	0.0126	0.0126
Entamoeba histolytica	hypothetical protein	0.0026	0.0083	0.5
Brugia malayi	Carboxylesterase family protein	0.0028	0.0126	0.0233
Plasmodium vivax	holo-[acyl-carrier-protein] synthase, putative	0.0026	0.0083	0.668
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0164	0.2934	0.8674
Schistosoma mansoni	lamin	0.003	0.0164	0.0484
Trichomonas vaginalis	glucosylceramidase, putative	0.0283	0.5388	1
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0091	0.1433	0.2659
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0985	0.2914
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0588	0.0588
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0588	0.0588
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0985	0.2914
Trypanosoma cruzi	PAB1-binding protein , putative	0.0028	0.0124	0.5
Leishmania major	hypothetical protein, conserved	0.0028	0.0124	0.0488
Toxoplasma gondii	LsmAD domain-containing protein	0.0028	0.0124	0.0488
Echinococcus granulosus	neuroligin	0.0028	0.0126	0.0126
Trypanosoma cruzi	PAB1-binding protein , putative	0.0028	0.0124	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.2934	0.2934
Echinococcus multilocularis	para nitrobenzyl esterase	0.0028	0.0126	0.0126
Trichomonas vaginalis	glucosylceramidase, putative	0.0185	0.3382	0.6188
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0283	0.5388	1
Loa Loa (eye worm)	hypothetical protein	0.0164	0.2934	0.5445
Brugia malayi	hypothetical protein	0.0028	0.0124	0.023
Trichomonas vaginalis	glucosylceramidase, putative	0.0195	0.3588	0.658
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0129	0.2219	0.2219
Echinococcus granulosus	acetylcholinesterase	0.0164	0.2934	0.2934
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0588	0.0588
Onchocerca volvulus		0.0028	0.0126	0.0371
Onchocerca volvulus		0.003	0.0164	0.0484
Loa Loa (eye worm)	TAR-binding protein	0.0069	0.0985	0.1829
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0066	0.0926	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0028	0.0124	1
Echinococcus multilocularis	neuropeptide s receptor	0.0506	1	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0066	0.0926	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0164	0.2934	0.5445
Trichomonas vaginalis	glucosylceramidase, putative	0.0185	0.3382	0.6188
Treponema pallidum	4'-phosphopantetheinyl transferase	0.0026	0.0083	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0185	0.3382	0.6188
Schistosoma mansoni	lipoxygenase	0.009	0.1417	0.419
Echinococcus granulosus	tar DNA binding protein	0.0069	0.0985	0.0985
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0283	0.5388	1
Onchocerca volvulus		0.003	0.0164	0.0484
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0066	0.0926	0.0926
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0126	0.0233
Echinococcus granulosus	geminin	0.0185	0.3382	0.3382
Schistosoma mansoni	hypothetical protein	0.0185	0.3382	1
Brugia malayi	hypothetical protein	0.0165	0.2968	0.5508
Trichomonas vaginalis	glucosylceramidase, putative	0.0283	0.5388	1
Onchocerca volvulus		0.0028	0.0126	0.0371
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.0588	0.1091
Wolbachia endosymbiont of Brugia malayi	4'-phosphopantetheinyl transferase	0.0026	0.0083	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.2934	0.2934
Echinococcus granulosus	lamin dm0	0.003	0.0164	0.0164
Brugia malayi	hypothetical protein	0.0028	0.0126	0.0233
Echinococcus multilocularis	lamin	0.003	0.0164	0.0164
Echinococcus granulosus	acetylcholinesterase	0.0164	0.2934	0.2934
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0.0126	0.0507
Loa Loa (eye worm)	carboxylesterase	0.0164	0.2934	0.5445
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0126	0.0371
Mycobacterium ulcerans	carboxylesterase, LipT	0.0028	0.0126	0.0507
Schistosoma mansoni	hypothetical protein	0.0185	0.3382	1
Brugia malayi	Carboxylesterase family protein	0.0028	0.0126	0.0233
Echinococcus granulosus	neuropeptide receptor A26	0.0506	1	1
Schistosoma mansoni	gliotactin	0.0028	0.0126	0.0371
Brugia malayi	Carboxylesterase family protein	0.0164	0.2934	0.5445
Trichomonas vaginalis	glucosylceramidase, putative	0.0185	0.3382	0.6188
Schistosoma mansoni	BC026374 protein (S09 family)	0.0028	0.0126	0.0371
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0.0124	1
Echinococcus granulosus	L aminoadipate semialdehyde	0.0091	0.1433	0.1433
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0028	0.0126	0.0507
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0028	0.0126	0.0126
Loa Loa (eye worm)	carboxylesterase	0.0028	0.0126	0.0233
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0124	0.023
Echinococcus multilocularis	carboxylesterase 5A	0.0164	0.2934	0.2934
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0066	0.0926	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.003	0.0164	0.0304
Onchocerca volvulus		0.0165	0.2968	0.8775
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0153	0.0283
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0126	0.0371
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0126	0.0233
Schistosoma mansoni	acetylcholinesterase	0.0028	0.0126	0.0371
Brugia malayi	RNA recognition motif domain containing protein	0.0069	0.0985	0.1829
Schistosoma mansoni	aldehyde dehydrogenase	0.0066	0.0926	0.2738
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0985	0.2914
Echinococcus multilocularis	neuroligin	0.0028	0.0126	0.0126
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0.0126	0.0507
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0126	0.0371

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 100 nM	Inhibition of rat acetylcholinesterase (AChE)	ChEMBL.	9767635
IC50 (binding)	= 100 nM	Inhibition of rat acetylcholinesterase (AChE)	ChEMBL.	9767635
IC50 (binding)	= 100 nM	Inhibition of acetylcholinesterase (unknown origin)	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: CHEMBL128780
PubChem: 10840993

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 223429