TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 490.377 | Formula: C23H27IN2O2
H donors: 2 H acceptors: 2 LogP: 3.77 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)Nc1ccc(c2c1CC(N1CCC(CC1)c1ccccc1)C(C2)O)I
InChi: 1S/C23H27IN2O2/c1-15(27)25-21-8-7-20(24)18-14-23(28)22(13-19(18)21)26-11-9-17(10-12-26)16-5-3-2-4-6-16/h2-8,17,22-23,28H,9-14H2,1H3,(H,25,27)
InChiKey: MOUUGNUWHFATKV-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	solute carrier family 18 (vesicular acetylcholine transporter), member 3	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	Get druggable targets OG5_133283	All targets in OG5_133283
Brugia malayi	vesicular acetylcholine transporter unc-17	Get druggable targets OG5_133283	All targets in OG5_133283
Schistosoma mansoni	vesicular acetylcholine transporter	Get druggable targets OG5_133283	All targets in OG5_133283
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	Get druggable targets OG5_133283	All targets in OG5_133283
Echinococcus multilocularis	vesicular acetylcholine transporter	Get druggable targets OG5_133283	All targets in OG5_133283
Echinococcus granulosus	vesicular acetylcholine transporter	Get druggable targets OG5_133283	All targets in OG5_133283
Schistosoma japonicum	ko:K08155 MFS transporter, DHA1 family, solute carrier family 18 (vesicular, putative	Get druggable targets OG5_133283	All targets in OG5_133283

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Abnormal catecholamine distribution protein 1	solute carrier family 18 (vesicular acetylcholine transporter), member 3	532 aa	504 aa	34.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	alpha-glucosidase	0.0138	0.1325	0.3963
Brugia malayi	hypothetical protein	0.0195	0.208	0.6884
Toxoplasma gondii	rhoptry neck protein RON1	0.0195	0.208	1
Onchocerca volvulus		0.0195	0.208	0.6884
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0315	0.0943
Loa Loa (eye worm)	glutathione reductase	0.0189	0.1992	0.6595
Loa Loa (eye worm)	hypothetical protein	0.0195	0.208	0.6884
Echinococcus granulosus	vesicular acetylcholine transporter	0.0267	0.3021	1
Schistosoma mansoni	vesicular acetylcholine transporter	0.0267	0.3021	0.9035
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0168	0.1722	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0065	0.0371	0.5
Leishmania major	trypanothione reductase	0.0189	0.1992	1
Echinococcus granulosus	C type lectin domian containing protein	0.0195	0.208	0.6884
Schistosoma mansoni	alpha-glucosidase	0.0138	0.1325	0.3963
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0065	0.0371	0.0371
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0315	0.0943
Schistosoma mansoni	hypothetical protein	0.0168	0.1723	0.5153
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.012	0.109	0.4438
Onchocerca volvulus		0.0195	0.208	0.6884
Loa Loa (eye worm)	hypothetical protein	0.0195	0.208	0.6884
Brugia malayi	hypothetical protein	0.0195	0.208	0.6884
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0189	0.1992	0.1992
Loa Loa (eye worm)	hypothetical protein	0.0195	0.208	0.6884
Echinococcus multilocularis	C type lectin domian containing protein	0.0195	0.208	0.208
Brugia malayi	hypothetical protein	0.0195	0.208	0.6884
Brugia malayi	TAR-binding protein	0.0061	0.0315	0.1044
Plasmodium vivax	apical sushi protein, putative	0.0195	0.208	1
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0189	0.1992	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0065	0.0371	0.5
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.012	0.109	0.4438
Loa Loa (eye worm)	hypothetical protein	0.0195	0.208	0.6884
Loa Loa (eye worm)	hypothetical protein	0.0195	0.208	0.6884
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0065	0.0371	0.5
Brugia malayi	vesicular acetylcholine transporter unc-17	0.0267	0.3021	1
Mycobacterium tuberculosis	Probable dehydrogenase	0.012	0.109	0.4438
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.012	0.109	0.4438
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	0.0267	0.3021	1
Treponema pallidum	NADH oxidase	0.0065	0.0371	0.5
Brugia malayi	hypothetical protein	0.0195	0.208	0.6884
Loa Loa (eye worm)	RNA binding protein	0.0061	0.0315	0.1044
Brugia malayi	Glycosyl hydrolases family 31 protein	0.016	0.1618	0.5357
Brugia malayi	Sushi domain	0.0195	0.208	0.6884
Trypanosoma brucei	trypanothione reductase	0.0189	0.1992	1
Toxoplasma gondii	NADPH-glutathione reductase	0.0065	0.0371	0.1782
Trichomonas vaginalis	mercuric reductase, putative	0.0065	0.0371	0.5
Loa Loa (eye worm)	hypothetical protein	0.0233	0.2569	0.8504
Onchocerca volvulus		0.0195	0.208	0.6884
Echinococcus granulosus	geminin	0.0168	0.1723	0.5703
Onchocerca volvulus		0.0195	0.208	0.6884
Echinococcus granulosus	lysosomal alpha glucosidase	0.016	0.1618	0.5357
Echinococcus multilocularis	geminin	0.0168	0.1723	0.1723
Echinococcus multilocularis	tar DNA binding protein	0.0061	0.0315	0.0315
Echinococcus multilocularis	vesicular acetylcholine transporter	0.0267	0.3021	0.3021
Echinococcus multilocularis	c4b binding protein beta chain	0.0195	0.208	0.208
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0065	0.0371	0.1227
Plasmodium falciparum	apical sushi protein	0.0195	0.208	1
Onchocerca volvulus		0.0195	0.208	0.6884
Mycobacterium tuberculosis	Probable reductase	0.012	0.109	0.4438
Loa Loa (eye worm)	hypothetical protein	0.0217	0.2368	0.7839
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0168	0.1722	0.8333
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	0.0267	0.3021	1
Toxoplasma gondii	thioredoxin reductase	0.0189	0.1992	0.9579
Brugia malayi	RNA recognition motif domain containing protein	0.0061	0.0315	0.1044
Brugia malayi	hypothetical protein	0.0195	0.208	0.6884
Loa Loa (eye worm)	thioredoxin reductase	0.0189	0.1992	0.6595
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0315	0.0943
Plasmodium falciparum	thioredoxin reductase	0.0189	0.1992	0.9488
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0315	0.0943
Echinococcus granulosus	thioredoxin glutathione reductase	0.0189	0.1992	0.6595
Onchocerca volvulus		0.0195	0.208	0.6884
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.016	0.1618	0.5357
Plasmodium falciparum	glutathione reductase	0.0189	0.1992	0.9488
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0065	0.0371	0.1227
Onchocerca volvulus		0.0093	0.073	0.2416
Plasmodium vivax	thioredoxin reductase, putative	0.0189	0.1992	0.9488
Brugia malayi	hypothetical protein	0.0195	0.208	0.6884
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0065	0.0371	0.1782
Brugia malayi	pregnancy-associated plasma protein-A	0.0195	0.208	0.6884
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0065	0.0371	0.5
Brugia malayi	glutathione reductase	0.0189	0.1992	0.6595
Echinococcus granulosus	tar DNA binding protein	0.0061	0.0315	0.1044
Schistosoma mansoni	hypothetical protein	0.0168	0.1723	0.5153
Plasmodium vivax	glutathione reductase, putative	0.0189	0.1992	0.9488
Onchocerca volvulus		0.0195	0.208	0.6884
Loa Loa (eye worm)	hypothetical protein	0.0195	0.208	0.6884
Onchocerca volvulus		0.0195	0.208	0.6884
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0065	0.0371	0.5
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0048	0.0142	0.0471
Echinococcus multilocularis	lysosomal alpha glucosidase	0.016	0.1618	0.1618
Trichomonas vaginalis	glutathione reductase, putative	0.0065	0.0371	0.5
Brugia malayi	Thioredoxin reductase	0.0189	0.1992	0.6595
Brugia malayi	hypothetical protein	0.0195	0.208	0.6884
Loa Loa (eye worm)	hypothetical protein	0.0195	0.208	0.6884
Echinococcus multilocularis	lysosomal alpha glucosidase	0.016	0.1618	0.1618
Onchocerca volvulus		0.0195	0.208	0.6884
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0315	0.0943
Onchocerca volvulus		0.0195	0.208	0.6884
Brugia malayi	GCC2 and GCC3 family protein	0.0233	0.2569	0.8504
Loa Loa (eye worm)	TAR-binding protein	0.0061	0.0315	0.1044
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.012	0.109	0.4438
Brugia malayi	RNA binding protein	0.0061	0.0315	0.1044
Mycobacterium tuberculosis	Probable oxidoreductase	0.0168	0.1722	0.8333
Echinococcus granulosus	c4b binding protein beta chain	0.0195	0.208	0.6884
Schistosoma mansoni	c4b-binding protein beta chain	0.0195	0.208	0.622
Loa Loa (eye worm)	pregnancy-associated plasma protein-E	0.0195	0.208	0.6884
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0048	0.0142	0.0471
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0168	0.1722	0.8333
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0065	0.0371	1
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0065	0.0371	0.5
Toxoplasma gondii	rhoptry neck protein RON9	0.0195	0.208	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0189	0.1992	1
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0065	0.0371	0.1109
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0061	0.0315	0.1044

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 300 nM	Inhibition of active transport of [3H]-Acetylcholine using purified Torpedo californica synaptic vesicles	ChEMBL.	2724295
IC50 (binding)	= 300 nM	Inhibition of active transport of [3H]-Acetylcholine using purified Torpedo californica synaptic vesicles	ChEMBL.	2724295

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 24236