TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 411.469 | Formula: C23H26FN3O3
H donors: 1 H acceptors: 4 LogP: 1.87 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O[C@H]1CN(CC[C@@H]1N1CCC(CC1)C(=O)c1ccc(cc1)F)C(=O)c1cccnc1
InChi: 1S/C23H26FN3O3/c24-19-5-3-16(4-6-19)22(29)17-7-11-26(12-8-17)20-9-13-27(15-21(20)28)23(30)18-2-1-10-25-14-18/h1-6,10,14,17,20-21,28H,7-9,11-13,15H2/t20-,21-/m0/s1
InChiKey: JRWVMFOVAFASOD-SFTDATJTSA-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
Cavia porcellus	Sigma-1 receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	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
Candida albicans	sterol C8-C7 isomerase	Get druggable targets OG5_131051	All targets in OG5_131051
Trypanosoma cruzi	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Leishmania donovani	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Leishmania mexicana	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Trypanosoma brucei	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Schistosoma mansoni	vesicular acetylcholine transporter	Get druggable targets OG5_133283	All targets in OG5_133283
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131051	All targets in OG5_131051
Leishmania braziliensis	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Brugia malayi	vesicular acetylcholine transporter unc-17	Get druggable targets OG5_133283	All targets in OG5_133283
Candida albicans	sterol C8-C7 isomerase	Get druggable targets OG5_131051	All targets in OG5_131051
Echinococcus multilocularis	vesicular acetylcholine transporter	Get druggable targets OG5_133283	All targets in OG5_133283
Leishmania infantum	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Brugia malayi	ERG2 and Sigma1 receptor like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Schistosoma japonicum	ko:K08155 MFS transporter, DHA1 family, solute carrier family 18 (vesicular, putative	Get druggable targets OG5_133283	All targets in OG5_133283
Trypanosoma brucei gambiense	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131051	All targets in OG5_131051
Leishmania major	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Trypanosoma congolense	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Echinococcus granulosus	vesicular acetylcholine transporter	Get druggable targets OG5_133283	All targets in OG5_133283
Trypanosoma congolense	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051

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
Echinococcus granulosus	vesicular acetylcholine transporter	0.0267	0.5804	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.067	0.1155
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0039	0.0415	0.0283
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0032	0.0259	0.0446
Trichomonas vaginalis	glucosylceramidase, putative	0.0309	0.6785	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0202	0.4279	0.6066
Brugia malayi	beta-lactamase family protein	0.0039	0.0415	0.0283
Schistosoma mansoni	bromodomain containing protein	0.0069	0.112	0.1929
Brugia malayi	beta-lactamase	0.0039	0.0415	0.0283
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0415	0.0389
Loa Loa (eye worm)	hypothetical protein	0.0445	1	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0415	0.0716
Trichomonas vaginalis	glucosylceramidase, putative	0.0202	0.4279	0.6066
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0415	0.0389
Trichomonas vaginalis	glucosylceramidase, putative	0.0309	0.6785	1
Trichomonas vaginalis	set domain proteins, putative	0.0255	0.5531	0.8032
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0415	0.0716
Echinococcus granulosus	beta LACTamase domain containing family member	0.0039	0.0415	0.0716
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0445	1	1
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0024	0.0076	0.0131
Trichomonas vaginalis	glucosylceramidase, putative	0.0202	0.4279	0.6066
Onchocerca volvulus		0.0039	0.0415	0.0283
Trichomonas vaginalis	glucosylceramidase, putative	0.0213	0.4537	0.647
Mycobacterium ulcerans	hypothetical protein	0.0039	0.0415	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0259	0.0446
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0039	0.0415	0.0389
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0415	0.0389
Mycobacterium ulcerans	esterase/lipase LipP	0.0039	0.0415	0.5
Onchocerca volvulus	Glucosylceramidase homolog	0.0202	0.4279	0.7251
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0224	0.4799	0.4785
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0482	0.0456
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0696	0.067
Brugia malayi	Pre-SET motif family protein	0.0224	0.4799	0.4727
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	0.0267	0.5804	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0065	0.1028	0.1771
Brugia malayi	vesicular acetylcholine transporter unc-17	0.0267	0.5804	0.5746
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.067	0.1155
Plasmodium vivax	hypothetical protein, conserved	0.0039	0.0415	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0202	0.4279	0.6066
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	0.0267	0.5804	0.5792
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0051	0.0696	0.1199
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.067	0.1155
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0309	0.6785	0.674
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0445	1	1
Leishmania major	C-8 sterol isomerase-like protein	0.0445	1	1
Mycobacterium leprae	conserved hypothetical protein	0.0039	0.0415	0.5
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0415	0.0389
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0039	0.0415	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0213	0.4537	0.647
Schistosoma mansoni	vesicular acetylcholine transporter	0.0267	0.5804	1
Echinococcus multilocularis	vesicular acetylcholine transporter	0.0267	0.5804	1
Mycobacterium ulcerans	beta-lactamase	0.0039	0.0415	0.5
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0031	0.0231	0.0398
Loa Loa (eye worm)	hypothetical protein	0.0227	0.4866	0.4852
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.067	0.0645
Brugia malayi	Pre-SET motif family protein	0.0032	0.0259	0.0124
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0248	0.5357	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0065	0.1028	0.1771
Schistosoma mansoni	hypothetical protein	0.0022	0.0027	0.0047
Mycobacterium leprae	Probable lipase LipE	0.0039	0.0415	0.5
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0032	0.0259	0.0446
Brugia malayi	beta-lactamase family protein	0.0039	0.0415	0.0283
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0051	0.0696	0.1199
Onchocerca volvulus		0.0255	0.5531	0.9509
Onchocerca volvulus		0.0039	0.0415	0.0283
Echinococcus granulosus	histone lysine methyltransferase setb	0.0051	0.0696	0.1199
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0051	0.0696	0.1199
Trichomonas vaginalis	glucosylceramidase, putative	0.0309	0.6785	1
Loa Loa (eye worm)	beta-lactamase	0.0039	0.0415	0.0389
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.067	0.1155
Loa Loa (eye worm)	hypothetical protein	0.0077	0.131	0.1287
Onchocerca volvulus		0.0039	0.0415	0.0283
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0415	0.0389
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0039	0.0419	0.0722
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.067	0.1155
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0309	0.6785	0.6776
Brugia malayi	Bromodomain containing protein	0.0042	0.048	0.0348
Toxoplasma gondii	ABC1 family protein	0.0039	0.0415	1
Brugia malayi	Bromodomain containing protein	0.0081	0.142	0.1301
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0024	0.0076	0.0131
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0542	0.0517
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0039	0.0415	0.0716
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0039	0.0419	0.0722
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.067	0.0541
Trichomonas vaginalis	glucosylceramidase, putative	0.0309	0.6785	1
Echinococcus granulosus	fetal alzheimer antigen falz	0.0024	0.0076	0.0131
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0415	0.0389
Trichomonas vaginalis	glucosylceramidase, putative	0.0202	0.4279	0.6066
Trichomonas vaginalis	glucosylceramidase, putative	0.0202	0.4279	0.6066
Trichomonas vaginalis	glucosylceramidase, putative	0.0309	0.6785	1
Mycobacterium ulcerans	lipase LipD	0.0039	0.0415	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0309	0.6785	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0591	0.0566
Trichomonas vaginalis	glucosylceramidase, putative	0.0202	0.4279	0.6066
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.067	0.1155
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.067	0.1155

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 3340 nM	Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 cells after 20 hrs	ChEMBL.	21732626
Ki (binding)	= 7739 nM	Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting	ChEMBL.	21732626

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: CHEMBL1822397

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 1042060