TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 307.429 | Formula: C21H25NO
H donors: 1 H acceptors: 1 LogP: 3.94 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: OC1Cc2ccccc2CC1N1CCC(CC1)c1ccccc1
InChi: 1S/C21H25NO/c23-21-15-19-9-5-4-8-18(19)14-20(21)22-12-10-17(11-13-22)16-6-2-1-3-7-16/h1-9,17,20-21,23H,10-15H2
InChiKey: UUCLSDHQYDLBNN-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
Schistosoma mansoni	vesicular acetylcholine transporter	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
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	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
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
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	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
Plasmodium falciparum	glutathione reductase	0.005	0.005	0.1034
Brugia malayi	hypothetical protein	0.0101	0.0253	0.0834
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0044	0.0026	0.0087
Schistosoma mansoni	apoptosis regulator bax	0.0246	0.0826	0.109
Toxoplasma gondii	HEAT repeat-containing protein	0.006	0.009	0.2796
Schistosoma mansoni	vesicular acetylcholine transporter	0.0801	0.3031	0.4
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0044	0.0026	0.0033
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0115	0.0306	0.8505
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0042	0.0017	0.0022
Leishmania major	GTP-binding protein, putative	0.0044	0.0026	0.0062
Toxoplasma gondii	thioredoxin reductase	0.005	0.005	0.1034
Brugia malayi	Pax transcription factor protein 2	0.0252	0.0853	0.2814
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0115	0.0306	0.8505
Echinococcus multilocularis	GPCR, family 2	0.0082	0.0176	0.0176
Schistosoma mansoni	hypothetical protein	0.0082	0.0176	0.0232
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0091	0.0213	0.0281
Brugia malayi	MH1 domain containing protein	0.005	0.005	0.0164
Brugia malayi	RNA, U transporter 1	0.0172	0.0531	0.1753
Echinococcus multilocularis	smad	0.005	0.005	0.005
Schistosoma mansoni	ran	0.0044	0.0026	0.0035
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0091	0.0213	0.0213
Plasmodium falciparum	thioredoxin reductase	0.005	0.005	0.1034
Schistosoma mansoni	bcl-2 homologous antagonist/killer (bak)	0.0246	0.0826	0.109
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0044	0.0026	0.0026
Trypanosoma brucei	importin beta-1 subunit, putative	0.006	0.009	0.0458
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.0445	0.1616	0.5332
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.005	0.005	0.0066
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.0213	0.0281
Brugia malayi	Importin beta-1 subunit	0.006	0.009	0.0296
Echinococcus granulosus	dna polymerase eta	0.0042	0.0017	0.0022
Trypanosoma cruzi	trypanothione reductase, putative	0.005	0.005	0.0208
Brugia malayi	Smad1	0.005	0.005	0.0164
Brugia malayi	glutathione reductase	0.005	0.005	0.0165
Echinococcus granulosus	dna polymerase kappa	0.0042	0.0017	0.0022
Echinococcus granulosus	GPCR family 2	0.0082	0.0176	0.0232
Leishmania major	importin beta-1 subunit, putative	0.0049	0.0044	0.0174
Schistosoma mansoni	smad1 5 8 and	0.005	0.005	0.0066
Brugia malayi	MH2 domain containing protein	0.005	0.005	0.0164
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.0213	0.0281
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0042	0.0017	0.0022
Echinococcus multilocularis	importin subunit beta 1	0.006	0.009	0.009
Trypanosoma brucei	PAB1-binding protein , putative	0.0101	0.0253	0.1477
Echinococcus multilocularis	Smad4	0.005	0.005	0.005
Echinococcus multilocularis	mothers against decapentaplegic 5	0.005	0.005	0.005
Brugia malayi	MH2 domain containing protein	0.005	0.005	0.0164
Loa Loa (eye worm)	thioredoxin reductase	0.005	0.005	0.0111
Echinococcus granulosus	importin subunit beta 1	0.006	0.009	0.0118
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0128	0.0357	1
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0049	0.0044	1
Mycobacterium ulcerans	DNA polymerase IV	0.0042	0.0017	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0738	0.2781	0.9169
Mycobacterium tuberculosis	Probable oxidoreductase	0.0128	0.0357	1
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.005	0.005	0.098
Schistosoma mansoni	hypothetical protein	0.0177	0.0553	0.073
Echinococcus granulosus	mothers against decapentaplegic 5	0.005	0.005	0.0066
Schistosoma mansoni	hypothetical protein	0.0082	0.0176	0.0232
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.0213	0.0281
Schistosoma mansoni	hypothetical protein	0.1946	0.7576	1
Echinococcus multilocularis	geminin	0.1946	0.7576	0.7576
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0253	0.0784
Loa Loa (eye worm)	Smad1	0.005	0.005	0.011
Loa Loa (eye worm)	hypothetical protein	0.0259	0.0879	0.2861
Mycobacterium ulcerans	DNA polymerase IV	0.0042	0.0017	0.5
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0128	0.0357	1
Plasmodium vivax	thioredoxin reductase, putative	0.005	0.005	0.1034
Brugia malayi	ImpB/MucB/SamB family protein	0.0042	0.0017	0.0055
Plasmodium falciparum	ataxin-2 like protein, putative	0.0101	0.0253	1
Loa Loa (eye worm)	hypothetical protein	0.0177	0.0553	0.1781
Echinococcus granulosus	EGFP:Bcl2 fusion protein	0.0246	0.0826	0.109
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0259	0.0879	0.29
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0176	0.0528
Leishmania major	C-8 sterol isomerase-like protein	0.0445	0.1616	1
Trypanosoma brucei	importin beta-1 subunit, putative	0.006	0.009	0.0458
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0082	0.0176	0.0232
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0044	0.0026	0.0062
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0042	0.0017	0.0022
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0091	0.0213	0.0703
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0045	0.0031	0.0041
Schistosoma mansoni	hypothetical protein	0.0246	0.0826	0.109
Loa Loa (eye worm)	MH2 domain-containing protein	0.005	0.005	0.011
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.005	0.005	0.005
Loa Loa (eye worm)	hypothetical protein	0.006	0.009	0.0243
Entamoeba histolytica	hypothetical protein	0.0049	0.0044	1
Schistosoma mansoni	smad1 5 8 and	0.005	0.005	0.0066
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	0.0801	0.3031	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0082	0.0176	0.0528
Echinococcus granulosus	snurportin 1	0.0644	0.2408	0.3178
Plasmodium vivax	glutathione reductase, putative	0.005	0.005	0.1034
Echinococcus granulosus	geminin	0.1946	0.7576	1
Loa Loa (eye worm)	glutathione reductase	0.005	0.005	0.0111
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0042	0.0017	0.0017
Leishmania major	hypothetical protein, conserved	0.0101	0.0253	0.1477
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0091	0.0213	0.0213
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0044	0.0026	0.0035
Schistosoma mansoni	ran	0.0044	0.0026	0.0035
Echinococcus granulosus	vesicular acetylcholine transporter	0.0801	0.3031	0.4
Loa Loa (eye worm)	hypothetical protein	0.0246	0.0826	0.2686
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0082	0.0176	0.0232
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0044	0.0026	0.0062
Schistosoma mansoni	importin beta-1	0.006	0.009	0.0118
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0115	0.0306	0.8505
Brugia malayi	vesicular acetylcholine transporter unc-17	0.0801	0.3031	1
Schistosoma mansoni	hypothetical protein	0.0082	0.0176	0.0232
Plasmodium vivax	ataxin-2 like protein, putative	0.0101	0.0253	1
Brugia malayi	MH2 domain containing protein	0.0738	0.2781	0.9174
Mycobacterium tuberculosis	Probable reductase	0.0115	0.0306	0.8505
Echinococcus granulosus	smad	0.005	0.005	0.0066
Schistosoma mansoni	hypothetical protein	0.0246	0.0826	0.109
Mycobacterium tuberculosis	Probable dehydrogenase	0.0115	0.0306	0.8505
Echinococcus granulosus	thioredoxin glutathione reductase	0.005	0.005	0.0066
Schistosoma mansoni	smad	0.005	0.005	0.0066
Toxoplasma gondii	LsmAD domain-containing protein	0.0101	0.0253	1
Trichomonas vaginalis	ran, putative	0.0044	0.0026	0.3565
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0044	0.0026	1
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0042	0.0017	0.372
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0115	0.0306	0.8505
Schistosoma mansoni	DNA polymerase eta	0.0042	0.0017	0.0022
Echinococcus granulosus	Bcl 2 ous antagonist:killer	0.0246	0.0826	0.109
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0049	0.0044	0.0174
Plasmodium falciparum	ataxin-2 like protein, putative	0.0101	0.0253	1
Plasmodium vivax	importin-beta 2, putative	0.006	0.009	0.2796
Schistosoma mansoni	hypothetical protein	0.0246	0.0826	0.109
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0445	0.1616	1
Loa Loa (eye worm)	MH1 domain-containing protein	0.005	0.005	0.011
Brugia malayi	Thioredoxin reductase	0.005	0.005	0.0165
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0045	0.0031	0.0031
Echinococcus multilocularis	vesicular acetylcholine transporter	0.0801	0.3031	0.3031
Loa Loa (eye worm)	hypothetical protein	0.0227	0.0753	0.2442
Brugia malayi	latrophilin 2 splice variant baaae	0.0177	0.0553	0.1826
Schistosoma mansoni	hypothetical protein	0.0045	0.0031	0.0041
Plasmodium falciparum	importin beta, putative	0.006	0.009	0.2796
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0644	0.2408	0.7933
Loa Loa (eye worm)	hypothetical protein	0.0445	0.1616	0.5306
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0259	0.0879	0.2861
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0049	0.0044	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0101	0.0253	0.1477
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0445	0.1616	1
Schistosoma mansoni	Smad4	0.005	0.005	0.0066
Echinococcus multilocularis	snurportin 1	0.0644	0.2408	0.2408
Echinococcus multilocularis	EGFP:Bcl2 fusion protein	0.0246	0.0826	0.0826
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0082	0.0176	0.0176
Echinococcus multilocularis	dna polymerase kappa	0.0042	0.0017	0.0017
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0082	0.0176	0.0176
Brugia malayi	Latrophilin receptor protein 2	0.0082	0.0176	0.0579
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0091	0.0213	0.0281
Trypanosoma cruzi	PAB1-binding protein , putative	0.0101	0.0253	0.1477
Brugia malayi	ImpB/MucB/SamB family protein	0.0042	0.0017	0.0055
Schistosoma mansoni	hypothetical protein	0.0644	0.2408	0.3178
Loa Loa (eye worm)	MH2 domain-containing protein	0.0738	0.2781	0.9169
Echinococcus multilocularis	Bcl 2 ous antagonist:killer	0.0246	0.0826	0.0826
Trypanosoma brucei	trypanothione reductase	0.005	0.005	0.0208
Echinococcus granulosus	Smad4	0.005	0.005	0.0066
Trichomonas vaginalis	importin beta-1, putative	0.0049	0.0044	1
Trypanosoma brucei	GTP-binding nuclear protein rtb2, putative	0.0044	0.0026	0.0062
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0259	0.0879	0.29
Brugia malayi	MH1 domain containing protein	0.005	0.005	0.0164
Leishmania major	trypanothione reductase	0.005	0.005	0.0208
Echinococcus multilocularis	dna polymerase eta	0.0042	0.0017	0.0017
Schistosoma mansoni	hypothetical protein	0.1946	0.7576	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0082	0.0176	0.0579
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	0.0801	0.3031	1
Loa Loa (eye worm)	pax transcription factor protein 2	0.0252	0.0853	0.2774
Schistosoma mansoni	hypothetical protein	0.0082	0.0176	0.0232
Brugia malayi	Apoptosis regulator proteins, Bcl-2 family protein	0.0246	0.0826	0.2725
Brugia malayi	hypothetical protein	0.0065	0.011	0.0363
Echinococcus granulosus	TGF beta signal transducer SmadC	0.005	0.005	0.0066
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0128	0.0357	1
Schistosoma mansoni	smad1 5 8 and	0.005	0.005	0.0066
Entamoeba histolytica	Ran family GTPase	0.0044	0.0026	0.5959
Echinococcus multilocularis	thioredoxin glutathione reductase	0.005	0.005	0.005
Loa Loa (eye worm)	apoptosis regulator protein	0.0246	0.0826	0.2686
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0091	0.0213	0.0652

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 50 nM	Inhibition of active transport of [3H]-Acetylcholine using purified Torpedo californica synaptic vesicles	ChEMBL.	2724295
IC50 (binding)	= 50 nM	Inhibition of active transport of [3H]-Acetylcholine using purified Torpedo californica synaptic vesicles	ChEMBL.	2724295
LD50 (ADMET)	= 1.2 uM kg-1	Lethal dose of the compound, when administered intraperitoneally in mice	ChEMBL.	2724295
LD50 (ADMET)	= 1.2 uM kg-1	Lethal dose of the compound, when administered intraperitoneally in mice	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

ChEMBL: CHEMBL21151

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 24042