TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 426.524 | Formula: C25H31FN2O3
H donors: 1 H acceptors: 2 LogP: 3.28 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)C(=O)C1CCN(CC1)[C@H]1CN(CC[C@@H]1O)Cc1ccc(cc1)F
InChi: 1S/C25H31FN2O3/c1-31-22-8-4-19(5-9-22)25(30)20-10-14-28(15-11-20)23-17-27(13-12-24(23)29)16-18-2-6-21(26)7-3-18/h2-9,20,23-24,29H,10-17H2,1H3/t23-,24-/m0/s1
InChiKey: GGWHRNYEIAGSEC-ZEQRLZLVSA-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
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
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131051	All targets in OG5_131051
Trypanosoma brucei gambiense	C-8 sterol isomerase, putative	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
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131051	All targets in OG5_131051
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	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)	vesicular acetylcholine transporter unc-17	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
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0041	0.0169	0.5
Loa Loa (eye worm)	hypothetical protein	0.0262	0.3632	0.5602
Loa Loa (eye worm)	hypothetical protein	0.0145	0.1794	0.2766
Echinococcus multilocularis	vesicular acetylcholine transporter	0.0267	0.3707	0.3707
Loa Loa (eye worm)	acetyltransferase	0.014	0.1727	0.2663
Loa Loa (eye worm)	beta-lactamase	0.0037	0.0103	0.0159
Echinococcus granulosus	snurportin 1	0.0319	0.4522	0.4522
Echinococcus multilocularis	microtubule associated protein 2	0.067	1	1
Echinococcus granulosus	neuropeptide receptor A26	0.047	0.6888	0.6888
Schistosoma mansoni	ap endonuclease	0.0041	0.0169	0.0169
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0041	0.0169	1
Loa Loa (eye worm)	glutaminase 2	0.0265	0.3671	0.5661
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0274	0.0274
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0041	0.0169	1
Mycobacterium leprae	conserved hypothetical protein	0.0037	0.0103	0.5
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0041	0.0169	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0274	0.0274
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0041	0.0169	0.0103
Brugia malayi	follicle stimulating hormone receptor	0.0237	0.3242	0.4999
Loa Loa (eye worm)	glutaminase	0.0265	0.3671	0.5661
Brugia malayi	Muscleblind-like protein	0.0145	0.1794	0.2766
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.0274	0.0423
Schistosoma mansoni	glutaminase	0.0265	0.3671	0.3671
Echinococcus multilocularis	snurportin 1	0.0319	0.4522	0.4522
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0319	0.4522	0.6973
Schistosoma mansoni	hypothetical protein	0.0169	0.2179	0.2179
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0103	0.0159
Loa Loa (eye worm)	hypothetical protein	0.0145	0.1794	0.2766
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0041	0.0178	0.0209
Brugia malayi	glutaminase DH11.1	0.0265	0.3671	0.5661
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0041	0.0169	0.0261
Echinococcus granulosus	neuropeptide s receptor	0.047	0.6888	0.6888
Echinococcus granulosus	vesicular acetylcholine transporter	0.0267	0.3707	0.3707
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0037	0.0103	0.0103
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0041	0.0169	0.0103
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0041	0.0169	0.0261
Schistosoma mansoni	microtubule-associated protein tau	0.067	1	1
Brugia malayi	beta-lactamase	0.0037	0.0103	0.0159
Mycobacterium leprae	Probable lipase LipE	0.0037	0.0103	0.5
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0237	0.3242	0.4999
Brugia malayi	exodeoxyribonuclease III family protein	0.0041	0.0169	0.0261
Schistosoma mansoni	hypothetical protein	0.0319	0.4522	0.4522
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.014	0.1727	0.1727
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0041	0.0178	0.0209
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0041	0.0169	0.5
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0445	0.6485	1
Onchocerca volvulus	Huntingtin homolog	0.0262	0.3632	0.9794
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0041	0.0169	0.952
Echinococcus multilocularis	geminin	0.0169	0.2179	0.2179
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0041	0.0169	0.0185
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0041	0.0169	0.0214
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0103	0.0159
Echinococcus multilocularis	neuropeptide s receptor	0.047	0.6888	0.6888
Leishmania major	C-8 sterol isomerase-like protein	0.0445	0.6485	1
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.0103	0.5812
Onchocerca volvulus	Huntingtin homolog	0.0262	0.3632	0.9794
Brugia malayi	hypothetical protein	0.0262	0.3632	0.5602
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0041	0.0169	0.0169
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.0445	0.6485	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0274	0.0274
Echinococcus multilocularis	neuropeptide receptor A26	0.047	0.6888	0.6888
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0054	0.0374	0.0374
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.014	0.1727	0.1727
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0103	0.0159
Loa Loa (eye worm)	hypothetical protein	0.0262	0.3632	0.5602
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.0103	0.0159
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0136	0.1665	0.1665
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.0103	0.0159
Brugia malayi	RNA, U transporter 1	0.0085	0.0862	0.1329
Loa Loa (eye worm)	hypothetical protein	0.0227	0.3086	0.4759
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0041	0.0178	1
Trichomonas vaginalis	ap endonuclease, putative	0.0041	0.0169	0.0185
Trichomonas vaginalis	ap endonuclease, putative	0.0041	0.0169	0.0185
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0054	0.0374	0.0374
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0445	0.6485	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0274	0.0274
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0041	0.0169	0.0169
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0103	0.0103
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0233	0.3179	1
Schistosoma mansoni	lipoxygenase	0.0054	0.0374	0.0374
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0103	0.0159
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0041	0.0178	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0274	0.0274
Echinococcus granulosus	muscleblind protein	0.0145	0.1794	0.1794
Schistosoma mansoni	vesicular acetylcholine transporter	0.0267	0.3707	0.3707
Echinococcus granulosus	geminin	0.0169	0.2179	0.2179
Brugia malayi	beta-lactamase family protein	0.0037	0.0103	0.0159
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0103	0.0159
Toxoplasma gondii	exonuclease III APE	0.0041	0.0169	0.952
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0274	0.0274
Schistosoma mansoni	ap endonuclease	0.0041	0.0169	0.0169
Schistosoma mansoni	hypothetical protein	0.0169	0.2179	0.2179
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	0.0267	0.3707	1
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0041	0.0178	1
Brugia malayi	beta-lactamase family protein	0.0037	0.0103	0.0159
Echinococcus multilocularis	muscleblind protein	0.0145	0.1794	0.1794
Echinococcus multilocularis	muscleblind protein 1	0.0145	0.1794	0.1794
Loa Loa (eye worm)	hypothetical protein	0.0445	0.6485	1
Toxoplasma gondii	ABC1 family protein	0.0037	0.0103	0.5812
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0041	0.0169	0.0103
Echinococcus granulosus	beta LACTamase domain containing family member	0.0037	0.0103	0.0103
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.0274	0.0423
Mycobacterium ulcerans	glutaminase	0.0265	0.3671	1
Brugia malayi	vesicular acetylcholine transporter unc-17	0.0267	0.3707	0.5716
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0103	0.0159
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	0.0267	0.3707	0.5716
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0274	0.0274
Plasmodium falciparum	histone acetyltransferase GCN5	0.0038	0.0124	0.733
Trypanosoma brucei	hypothetical protein, conserved	0.0037	0.0103	0.0159
Trichomonas vaginalis	glutaminase, putative	0.0265	0.3671	1
Brugia malayi	acetyltransferase, GNAT family protein	0.014	0.1727	0.2663
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0041	0.0178	0.0178
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0103	0.0103

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 48.6 nM	Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 cells after 20 hrs	ChEMBL.	21732626
Ki (binding)	= 137 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: CHEMBL1822405

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 1036822