TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 526.838 | Formula: C23H28ClIN2O2
H donors: 1 H acceptors: 2 LogP: 4.69 Rotable bonds: 4
Rule of 5 violations (Lipinski): 2
SMILES: O[C@@H]1CCN(C[C@H]1N1CCC(CC1)c1ccccc1)C(=O)c1ccccc1I.Cl
InChi: 1S/C23H27IN2O2.ClH/c24-20-9-5-4-8-19(20)23(28)26-15-12-22(27)21(16-26)25-13-10-18(11-14-25)17-6-2-1-3-7-17;/h1-9,18,21-22,27H,10-16H2;1H/t21-,22-;/m1./s1
InChiKey: HBFWIEGQTRBKIU-HLUKFBSCSA-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
Torpedo californica	Vesicular acetylcholine transporter	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
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
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	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 granulosus	vesicular acetylcholine transporter	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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	abnormal catecholamine distribution protein 1	Vesicular acetylcholine transporter	515 aa	427 aa	38.6 %
Brugia malayi	Abnormal catecholamine distribution protein 1	Vesicular acetylcholine transporter	515 aa	431 aa	37.6 %
Onchocerca volvulus		Vesicular acetylcholine transporter	515 aa	456 aa	53.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0027	0.0173	0.5
Echinococcus granulosus	Niemann Pick C1 protein	0.0162	0.1634	0.5774
Echinococcus multilocularis	Niemann Pick C1 protein	0.0162	0.1634	0.1634
Loa Loa (eye worm)	hypothetical protein	0.0272	0.2829	0.9094
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0041	0.0326	0.1153
Brugia malayi	hypothetical protein	0.0272	0.2829	0.9071
Echinococcus multilocularis	protein patched	0.0049	0.0405	0.0405
Trichomonas vaginalis	glucosylceramidase, putative	0.0195	0.1992	0.6425
Schistosoma mansoni	hypothetical protein	0.0047	0.0386	0.1387
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0297	0.3101	1
Brugia malayi	CHE-14 protein	0.0049	0.0405	0.0791
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0027	0.0173	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0113	0.1106	0.1106
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0049	0.0405	0.102
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0173	0.0249
Schistosoma mansoni	hypothetical protein	0.0047	0.0386	0.1387
Echinococcus multilocularis	survival motor neuron protein 1	0.0272	0.2829	0.2829
Echinococcus multilocularis	sterol regulatory element binding protein	0.0049	0.0405	0.0405
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0173	0.0249
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0027	0.0173	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0027	0.0173	1
Schistosoma mansoni	hypothetical protein	0.0047	0.0386	0.1387
Echinococcus granulosus	Niemann Pick C1 protein	0.0113	0.1106	0.391
Echinococcus granulosus	Protein patched homolog 1	0.0049	0.0405	0.143
Entamoeba histolytica	hypothetical protein	0.0041	0.0326	0.2949
Echinococcus multilocularis	expressed conserved protein	0.0106	0.1032	0.1032
Trichomonas vaginalis	glucosylceramidase, putative	0.0195	0.1992	0.6425
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.2106	0.6792
Onchocerca volvulus		0.0055	0.0479	0.1174
Schistosoma mansoni	transcription factor LCR-F1	0.0041	0.0326	0.1174
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0027	0.0173	0.1565
Plasmodium vivax	acyl-CoA synthetase, putative	0.002	0.0098	1
Schistosoma mansoni	hypothetical protein	0.0055	0.0479	0.1724
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0055	0.0479	0.1046
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0173	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0027	0.0173	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0297	0.3101	1
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	0.0267	0.278	0.893
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	0.0267	0.278	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0195	0.1992	0.6425
Entamoeba histolytica	hypothetical protein	0.0041	0.0326	0.2949
Toxoplasma gondii	ATPase, AAA family protein	0.0011	0	0.5
Entamoeba histolytica	hypothetical protein	0.0041	0.0326	0.2949
Trichomonas vaginalis	glucosylceramidase, putative	0.0195	0.1992	0.6425
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.002	0.0098	0.5
Schistosoma mansoni	patched 1	0.0049	0.0405	0.1455
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0113	0.1106	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0173	1
Echinococcus granulosus	survival motor neuron protein 1	0.0272	0.2829	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0405	0.102
Echinococcus multilocularis	vesicular acetylcholine transporter	0.0267	0.278	0.278
Schistosoma mansoni	survival motor neuron protein	0.0055	0.0479	0.1724
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0173	0.0249
Brugia malayi	hypothetical protein	0.0041	0.0326	0.0523
Trichomonas vaginalis	glucosylceramidase, putative	0.0297	0.3101	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0297	0.3101	1
Entamoeba histolytica	hypothetical protein	0.0041	0.0326	0.2949
Trichomonas vaginalis	glucosylceramidase, putative	0.0195	0.1992	0.6425
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0041	0.0326	0.0326
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0027	0.0173	0.5
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.002	0.0098	0.139
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0027	0.0173	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0195	0.1992	0.6425
Schistosoma mansoni	hypothetical protein	0.0047	0.0386	0.1387
Echinococcus multilocularis	protein dispatched 1	0.0055	0.0479	0.0479
Onchocerca volvulus	Glucosylceramidase homolog	0.0195	0.1992	0.698
Brugia malayi	Niemann-Pick C1 protein precursor	0.0113	0.1106	0.3187
Trichomonas vaginalis	conserved hypothetical protein	0.0049	0.0405	0.1304
Schistosoma mansoni	vesicular acetylcholine transporter	0.0267	0.278	1
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0523	0.1415
Echinococcus granulosus	vesicular acetylcholine transporter	0.0267	0.278	0.9826
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.2106	0.6792
Trichomonas vaginalis	glucosylceramidase, putative	0.0297	0.3101	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0195	0.1992	0.6425
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0173	0.5
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0173	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0297	0.3101	1
Entamoeba histolytica	acyl-coA synthetase, putative	0.0027	0.0173	0.1565
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0173	0.5
Giardia lamblia	Replication factor C, subunit 1	0.0011	0	0.5
Mycobacterium ulcerans	hypothetical protein	0.0027	0.0173	1
Loa Loa (eye worm)	hypothetical protein	0.0113	0.1106	0.3357
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0027	0.0173	0.1565
Echinococcus granulosus	sterol regulatory element binding protein	0.0049	0.0405	0.143
Brugia malayi	vesicular acetylcholine transporter unc-17	0.0267	0.278	0.8903
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0115	0.1125	0.4048
Plasmodium falciparum	acyl-CoA synthetase	0.002	0.0098	1
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0297	0.3101	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0027	0.0173	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0173	1
Echinococcus granulosus	expressed conserved protein	0.0106	0.1032	0.3646
Trichomonas vaginalis	glucosylceramidase, putative	0.0297	0.3101	1
Schistosoma mansoni	hypothetical protein	0.0041	0.0326	0.1174

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 250 nM	Inhibition of [3H]- vesamicol binding to synaptic vesicles preparation from the electric organ of T. californica	ChEMBL.	8478910

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: CHEMBL1203900

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 940414