TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 427.541 | Formula: C26H29N5O
H donors: 4 H acceptors: 2 LogP: 3.93 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: N[C@H](C(=O)NCCNc1c2CCCCc2nc2c1cccc2)Cc1c[nH]c2c1cccc2
InChi: 1S/C26H29N5O/c27-21(15-17-16-30-22-10-4-1-7-18(17)22)26(32)29-14-13-28-25-19-8-2-5-11-23(19)31-24-12-6-3-9-20(24)25/h1-2,4-5,7-8,10-11,16,21,30H,3,6,9,12-15,27H2,(H,28,31)(H,29,32)/t21-/m0/s1
InChiKey: IAWFZVSZFNIINF-NRFANRHFSA-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	References
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
Echinococcus granulosus	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
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
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
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
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
Schistosoma japonicum	ko:K01049 acetylcholinesterase [EC3.1.1.7], putative	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 %
Brugia malayi	Carboxylesterase family protein	butyrylcholinesterase	602 aa	546 aa	30.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Thioredoxin reductase	0.0049	0.2206	0.2206
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0113	0.6532	0.8837
Toxoplasma gondii	thioredoxin reductase	0.0049	0.2206	1
Brugia malayi	Carboxylesterase family protein	0.0028	0.0717	0.0717
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.3353	0.3353
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0028	0.0717	0.0717
Leishmania major	trypanothione reductase	0.0049	0.2206	1
Echinococcus multilocularis	acetylcholinesterase	0.0164	1	1
Echinococcus multilocularis	acetylcholinesterase	0.0164	1	1
Echinococcus multilocularis	carboxylesterase 5A	0.0164	1	1
Brugia malayi	TAR-binding protein	0.0066	0.3353	0.3353
Schistosoma mansoni	gliotactin	0.0028	0.0717	0.0717
Brugia malayi	RNA binding protein	0.0066	0.3353	0.3353
Echinococcus granulosus	thioredoxin glutathione reductase	0.0049	0.2206	0.2206
Onchocerca volvulus		0.0028	0.0717	0.5
Echinococcus granulosus	acetylcholinesterase	0.0164	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0717	0.0717
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0717	0.0021
Brugia malayi	RNA recognition motif domain containing protein	0.0066	0.3353	0.3353
Plasmodium falciparum	thioredoxin reductase	0.0049	0.2206	1
Loa Loa (eye worm)	carboxylesterase	0.0028	0.0717	0.0021
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0017	0	0.5
Onchocerca volvulus		0.0028	0.0717	0.5
Trypanosoma brucei	trypanothione reductase	0.0049	0.2206	1
Echinococcus granulosus	BC026374 protein S09 family	0.0028	0.0717	0.0717
Loa Loa (eye worm)	TAR-binding protein	0.0066	0.3353	0.2855
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0164	1	1
Brugia malayi	Cytochrome P450 family protein	0.0027	0.0698	0.0698
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0.0717	0.097
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0017	0	0.5
Echinococcus multilocularis	neuroligin	0.0028	0.0717	0.0717
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0717	0.0717
Echinococcus multilocularis	tar DNA binding protein	0.0066	0.3353	0.3353
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0113	0.6532	0.8837
Schistosoma mansoni	BC026374 protein (S09 family)	0.0028	0.0717	0.0717
Loa Loa (eye worm)	carboxylesterase	0.0164	1	1
Brugia malayi	Carboxylesterase family protein	0.0028	0.0717	0.0717
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.3353	0.3353
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0717	0.0021
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0113	0.6532	0.8837
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0717	0.0021
Brugia malayi	Carboxylesterase family protein	0.0028	0.0717	0.0717
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0017	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.3353	0.3353
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.3353	0.3353
Brugia malayi	Carboxylesterase family protein	0.0028	0.0717	0.0717
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0028	0.0717	0.0717
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0113	0.6532	0.8837
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0028	0.0717	0.0717
Treponema pallidum	NADH oxidase	0.0017	0	0.5
Loa Loa (eye worm)	thioredoxin reductase	0.0049	0.2206	0.1622
Trichomonas vaginalis	spcc417.12 protein, putative	0.0028	0.0717	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0164	1	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0028	0.0717	0.0717
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0125	0.7391	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0017	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0164	1	1
Mycobacterium tuberculosis	Probable dehydrogenase	0.0113	0.6532	0.8837
Echinococcus granulosus	tar DNA binding protein	0.0066	0.3353	0.3353
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.3353	0.3353
Echinococcus granulosus	carboxylesterase 5A	0.0164	1	1
Onchocerca volvulus		0.0028	0.0717	0.5
Brugia malayi	glutathione reductase	0.0049	0.2206	0.2206
Echinococcus granulosus	acetylcholinesterase	0.0164	1	1
Plasmodium vivax	glutathione reductase, putative	0.0049	0.2206	1
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0028	0.0717	0.0717
Trypanosoma cruzi	trypanothione reductase, putative	0.0049	0.2206	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0125	0.7391	1
Plasmodium falciparum	glutathione reductase	0.0049	0.2206	1
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0049	0.2206	0.2985
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0028	0.0717	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0125	0.7391	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0066	0.3353	0.2855
Plasmodium vivax	thioredoxin reductase, putative	0.0049	0.2206	1
Schistosoma mansoni	acetylcholinesterase	0.0028	0.0717	0.0717
Onchocerca volvulus		0.0028	0.0717	0.5
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0028	0.0717	0.097
Loa Loa (eye worm)	glutathione reductase	0.0049	0.2206	0.1622
Loa Loa (eye worm)	RNA binding protein	0.0066	0.3353	0.2855
Loa Loa (eye worm)	hypothetical protein	0.0164	1	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0717	0.0021
Onchocerca volvulus		0.0028	0.0717	0.5
Brugia malayi	Carboxylesterase family protein	0.0164	1	1
Mycobacterium tuberculosis	Probable reductase	0.0113	0.6532	0.8837
Echinococcus granulosus	para nitrobenzyl esterase	0.0028	0.0717	0.0717
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0717	0.0021
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0049	0.2206	0.2206
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0717	0.0021
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0125	0.7391	1
Brugia malayi	hypothetical protein	0.0028	0.0717	0.0717
Echinococcus granulosus	neuroligin	0.0028	0.0717	0.0717
Mycobacterium ulcerans	carboxylesterase, LipT	0.0028	0.0717	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0717	0.0021
Loa Loa (eye worm)	carboxylesterase	0.0028	0.0717	0.0021
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0.0717	0.097
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0717	0.0717

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 1.33 nM	Inhibition of human recombinant BChE	ChEMBL.	18786825
Ki (binding)	= 280 nM	Inhibition of human recombinant AChE	ChEMBL.	18786825

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: CHEMBL525917

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 1024733