TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 433.586 | Formula: C27H35N3O2
H donors: 1 H acceptors: 1 LogP: 6.1 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)CCc1ccccc1)NC1CCCCC1
InChi: 1S/C27H35N3O2/c1-27-16-18-30(17-15-20-9-5-3-6-10-20)25(27)29(2)24-14-13-22(19-23(24)27)32-26(31)28-21-11-7-4-8-12-21/h3,5-6,9-10,13-14,19,21,25H,4,7-8,11-12,15-18H2,1-2H3,(H,28,31)/t25-,27-/m0/s1
InChiKey: SRVYFUQBPJZPMS-BDYUSTAISA-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
Mus musculus	acetylcholinesterase	Starlite/ChEMBL	References
Mus musculus	butyrylcholinesterase	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
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
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
Echinococcus granulosus	carboxylesterase 5A	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)	carboxylesterase	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 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
Brugia malayi	Carboxylesterase family 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	butyrylcholinesterase	603 aa	548 aa	28.6 %
Brugia malayi	Carboxylesterase family protein	acetylcholinesterase	614 aa	507 aa	26.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	inositol-1	0.0041	0.0482	0.0448
Loa Loa (eye worm)	hypothetical protein	0.0064	0.1153	0.1221
Onchocerca volvulus		0.004	0.0451	1
Brugia malayi	Importin beta-1 subunit	0.003	0.0168	0.0129
Loa Loa (eye worm)	hypothetical protein	0.0164	0.4095	0.4613
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0451	0.0362
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0041	0.0482	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.004	0.0451	0.0537
Echinococcus multilocularis	importin subunit beta 1	0.003	0.0168	0.0076
Brugia malayi	Ets-domain containing protein	0.0074	0.147	0.2359
Plasmodium vivax	hypothetical protein, conserved	0.004	0.0451	1
Echinococcus granulosus	acetylcholinesterase	0.0164	0.4095	0.4039
Loa Loa (eye worm)	fli-1 protein	0.0226	0.5932	0.673
Echinococcus granulosus	importin subunit beta 1	0.003	0.0168	0.0076
Mycobacterium tuberculosis	Conserved protein	0.004	0.0451	0.0537
Mycobacterium tuberculosis	Probable esterase LipL	0.004	0.0451	0.0537
Brugia malayi	Inositol-1	0.0041	0.0482	0.0666
Schistosoma mansoni	hypothetical protein	0.0364	1	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.004	0.0451	0.0537
Loa Loa (eye worm)	hypothetical protein	0.004	0.0451	0.0413
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0451	0.9371
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0323	0.8769	1
Schistosoma mansoni	hypothetical protein	0.0364	1	1
Brugia malayi	Carboxylesterase family protein	0.0164	0.4095	0.6854
Schistosoma mansoni	neuropeptide receptor	0.0156	0.3871	0.3814
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0451	0.0362
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0037	0.0356	0.0394
Loa Loa (eye worm)	hypothetical protein	0.004	0.0451	0.0413
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.0451	0.9371
Toxoplasma gondii	ABC1 family protein	0.004	0.0451	0.9034
Schistosoma mansoni	importin beta-1	0.003	0.0168	0.0076
Echinococcus granulosus	neuropeptide receptor	0.0156	0.3871	0.3814
Onchocerca volvulus		0.004	0.0451	1
Mycobacterium tuberculosis	Probable hydrolase	0.004	0.0451	0.0537
Echinococcus multilocularis	geminin	0.0364	1	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0125	0.296	0.3304
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.004	0.0451	0.0537
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0041	0.0482	1
Mycobacterium tuberculosis	Probable lipase LipE	0.004	0.0451	0.0537
Echinococcus multilocularis	snurportin 1	0.0323	0.8769	0.8757
Brugia malayi	Carboxylesterase family protein	0.0164	0.4095	0.6854
Echinococcus multilocularis	inositol monophosphatase 1	0.0041	0.0482	0.0393
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0041	0.0482	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0168	0.0087
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0164	0.4095	0.4039
Brugia malayi	MH2 domain containing protein	0.0125	0.296	0.491
Echinococcus multilocularis	G protein coupled receptor 139	0.0156	0.3871	0.3814
Schistosoma mansoni	gabp alpha	0.0074	0.147	0.139
Echinococcus granulosus	carboxylesterase 5A	0.0164	0.4095	0.4039
Loa Loa (eye worm)	carboxylesterase	0.0164	0.4095	0.4613
Loa Loa (eye worm)	hypothetical protein	0.004	0.0451	0.0413
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0041	0.0482	0.5
Brugia malayi	beta-lactamase	0.004	0.0451	0.0614
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0041	0.0482	1
Leishmania major	hypothetical protein, conserved	0.004	0.0451	0.9371
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0041	0.0482	1
Schistosoma mansoni	ets-related	0.0226	0.5932	0.5894
Loa Loa (eye worm)	hypothetical protein	0.0164	0.4095	0.4613
Trichomonas vaginalis	inositol monophosphatase, putative	0.0041	0.0482	1
Mycobacterium ulcerans	lipase LipD	0.004	0.0451	0.9221
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.004	0.0451	0.9221
Trichomonas vaginalis	spcc417.12 protein, putative	0.0028	0.0093	0.1927
Mycobacterium tuberculosis	Probable lipase LipD	0.004	0.0451	0.0537
Brugia malayi	Fli-1 protein	0.0226	0.5932	1
Loa Loa (eye worm)	beta-lactamase	0.004	0.0451	0.0413
Echinococcus granulosus	GA binding protein alpha chain	0.0074	0.147	0.139
Echinococcus multilocularis	GA binding protein alpha chain	0.0074	0.147	0.139
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0451	0.9371
Loa Loa (eye worm)	hypothetical protein	0.004	0.0451	0.0413
Mycobacterium ulcerans	beta-lactamase	0.004	0.0451	0.9221
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0041	0.0482	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.004	0.0451	0.0362
Mycobacterium ulcerans	hypothetical protein	0.004	0.0451	0.9221
Plasmodium falciparum	importin beta, putative	0.003	0.0168	0.5
Brugia malayi	Ets-domain containing protein	0.0074	0.147	0.2359
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.004	0.0451	0.0614
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.4095	0.4039
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0451	0.9371
Brugia malayi	RNA, U transporter 1	0.0086	0.1807	0.2936
Onchocerca volvulus		0.004	0.0451	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0451	0.0413
Mycobacterium leprae	Probable lipase LipE	0.004	0.0451	1
Schistosoma mansoni	hypothetical protein	0.0323	0.8769	0.8757
Loa Loa (eye worm)	acetylcholinesterase 1	0.0164	0.4095	0.4613
Mycobacterium leprae	conserved hypothetical protein	0.004	0.0451	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0451	0.0413
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0255	0.6769	1
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.4095	0.4039
Loa Loa (eye worm)	MH2 domain-containing protein	0.0125	0.296	0.3304
Trichomonas vaginalis	esterase, putative	0.004	0.0451	0.9371
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0041	0.0482	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0028	0.0093	0.1927
Brugia malayi	beta-lactamase family protein	0.004	0.0451	0.0614
Mycobacterium tuberculosis	Conserved protein	0.004	0.0451	0.0537
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0074	0.147	0.1588
Schistosoma mansoni	inositol monophosphatase	0.0041	0.0482	0.0393
Mycobacterium tuberculosis	Conserved protein	0.004	0.0451	0.0537
Echinococcus granulosus	acetylcholinesterase	0.0164	0.4095	0.4039
Echinococcus multilocularis	carboxylesterase 5A	0.0164	0.4095	0.4039
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.0451	0.9371
Mycobacterium ulcerans	esterase/lipase LipP	0.004	0.0451	0.9221
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0451	0.9371
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0041	0.0482	1
Schistosoma mansoni	inositol monophosphatase	0.0041	0.0482	0.0393
Echinococcus granulosus	snurportin 1	0.0323	0.8769	0.8757
Echinococcus granulosus	inositol monophosphatase 1	0.0041	0.0482	0.0393
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0041	0.0482	1
Trypanosoma brucei	hypothetical protein, conserved	0.004	0.0451	0.9034
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.004	0.0451	0.0413
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0451	0.9371
Echinococcus multilocularis	neuropeptide receptor	0.0156	0.3871	0.3814
Echinococcus granulosus	beta LACTamase domain containing family member	0.004	0.0451	0.0362
Brugia malayi	beta-lactamase family protein	0.004	0.0451	0.0614

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 22 nM	Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method	ChEMBL.	20137941
IC50 (binding)	= 5600 nM	Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method	ChEMBL.	20137941

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: CHEMBL1081031

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 1125467