TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 226.317 | Formula: C15H18N2
H donors: 1 H acceptors: 1 LogP: 3.43 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: CC([C@@H]1Cc2c(C1)c(N)c1c(n2)cccc1)C
InChi: 1S/C15H18N2/c1-9(2)10-7-12-14(8-10)17-13-6-4-3-5-11(13)15(12)16/h3-6,9-10H,7-8H2,1-2H3,(H2,16,17)/t10-/m0/s1
InChiKey: CDFLZOARMJGEQE-JTQLQIEISA-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
Rattus norvegicus	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)	carboxylesterase	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
Loa Loa (eye worm)	acetylcholinesterase 1	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
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
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	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
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	carboxylesterase 5A	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
Onchocerca volvulus		Acetylcholinesterase	614 aa	632 aa	25.6 %
Onchocerca volvulus	Putative nuclear protein	Acetylcholinesterase	614 aa	577 aa	40.7 %
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	Carnitine O-palmitoyltransferase 2, mitochondrial homolog	Acetylcholinesterase	614 aa	531 aa	39.7 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	614 aa	573 aa	30.5 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	614 aa	570 aa	25.4 %
Echinococcus multilocularis	neuroligin	Acetylcholinesterase	614 aa	496 aa	24.0 %
Drosophila melanogaster	CG10175 gene product from transcript CG10175-RE	Acetylcholinesterase	614 aa	547 aa	32.5 %
Onchocerca volvulus	Molybdopterin synthase catalytic subunit homolog	Acetylcholinesterase	614 aa	564 aa	29.8 %
Echinococcus multilocularis	BC026374 protein (S09 family)	Acetylcholinesterase	614 aa	642 aa	34.0 %
Onchocerca volvulus		Acetylcholinesterase	614 aa	583 aa	30.7 %
Onchocerca volvulus		Acetylcholinesterase	614 aa	581 aa	27.0 %
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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein	0.0447	0.4144	0.4027
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0259	0.0259
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0196	0.5
Loa Loa (eye worm)	acetylcholinesterase 1	0.0082	0.0583	0.0583
Mycobacterium ulcerans	fructose-2,6-bisphosphatase GpmB	0.0618	0.5814	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0259	0.4436
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0447	0.4144	0.4027
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.103	0.9828	0.9824
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0196	0.5
Mycobacterium ulcerans	hypothetical protein	0.0618	0.5814	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0231	0.3965
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0231	0.0036
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0196	0.0196
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0231	0.0036
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0042	0.0196	0.0196
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0583	0.0583
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0231	0.0124
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0196	0.0088
Brugia malayi	Carboxylesterase family protein	0.0082	0.0583	1
Loa Loa (eye worm)	hypothetical protein	0.103	0.9828	0.9828
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.0196	0.5
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.103	0.9828	0.9824
Giardia lamblia	Hypothetical protein	0.0618	0.5814	0.5
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0447	0.4144	0.4027
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0109	0.0109
Brugia malayi	beta-lactamase family protein	0.0042	0.0196	0.3362
Echinococcus granulosus	acetylcholinesterase	0.0082	0.0583	0.0395
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0196	0.0196
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0231	0.0036
Trichomonas vaginalis	esterase, putative	0.0042	0.0196	0.5
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0583	0.0583
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0231	0.0036
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0196	0.0196
Loa Loa (eye worm)	beta-lactamase	0.0042	0.0196	0.0196
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.0196	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0109	0.1867
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.103	0.9828	0.9824
Brugia malayi	Carboxylesterase family protein	0.0082	0.0583	1
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.0583	0.0395
Echinococcus granulosus	carboxylesterase 5A	0.0082	0.0583	0.0395
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.0583	0.0395
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0196	0.0196
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0259	0.0259
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0196	0.0196
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0269	0.241	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0231	0.0231
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0042	0.0196	0.3362
Giardia lamblia	Hypothetical protein	0.0618	0.5814	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0231	0.0124
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0196	0.0196
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.0196	0.5
Brugia malayi	beta-lactamase family protein	0.0042	0.0196	0.3362
Brugia malayi	beta-lactamase	0.0042	0.0196	0.3362
Echinococcus granulosus	acetylcholinesterase	0.0082	0.0583	0.0395
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0231	0.0124
Trypanosoma brucei	6-phosphofructo-2-kinase 2	0.103	0.9828	0.9824
Mycobacterium leprae	Probable lipase LipE	0.0042	0.0196	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0196	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0259	0.4436
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0082	0.0583	0.0479
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.0618	0.5814	0.5
Loa Loa (eye worm)	carboxylesterase	0.0082	0.0583	0.0583
Mycobacterium leprae	conserved hypothetical protein	0.0042	0.0196	0.5
Echinococcus multilocularis	carboxylesterase 5A	0.0082	0.0583	0.0395
Loa Loa (eye worm)	hypothetical protein	0.0601	0.5641	0.5641
Toxoplasma gondii	ABC1 family protein	0.0042	0.0196	0.5
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0447	0.4144	0.4027
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0196	0.0088

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.446 microM	Inhibition of AChE from rat cortex by Ellman assay	ChEMBL.	19954865

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: CHEMBL583495

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1078927