TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 295.72 | Formula: C13H13ClFN4O+
H donors: 1 H acceptors: 2 LogP: 2.06 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccnc[n+]1c1cc(OC[C@@H]2CCN2)cnc1Cl
InChi: 1S/C13H13ClFN4O/c14-13-11(19-8-16-3-2-12(19)15)5-10(6-18-13)20-7-9-1-4-17-9/h2-3,5-6,8-9,17H,1,4,7H2/q+1/t9-/m0/s1
InChiKey: GMWZZJYZHHLQMD-VIFPVBQESA-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
Rattus norvegicus	Neuronal acetylcholine receptor; alpha4/beta2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	LGC-31 protein	0.0023	0.0141	0.0243
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0023	0.0141	0.0243
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0023	0.0141	0.0699
Echinococcus multilocularis	glycine receptor subunit beta	0.0023	0.0141	0.0699
Brugia malayi	Cation transporter family protein	0.0023	0.0141	0.0243
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.012	0.1431	0.7114
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0002	0.0004
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0012	0.0002	0.0004
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0023	0.0141	0.0699
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0002	0.0004
Onchocerca volvulus		0.0012	0.0002	0.0004
Echinococcus multilocularis	nAChR subunit	0.0012	0.0002	0.0012
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0002	0.0004
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.056	0.2784
Wolbachia endosymbiont of Brugia malayi	4'-phosphopantetheinyl transferase	0.0425	0.5471	0.5
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0023	0.0141	0.0243
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.012	0.1431	0.7114
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0023	0.0141	0.0699
Schistosoma mansoni	nAChR subunit	0.0023	0.0141	0.0699
Echinococcus multilocularis	beta LACTamase domain containing family member	0.012	0.1431	0.7114
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0023	0.0141	0.0243
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0023	0.0141	0.0243
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0023	0.0141	0.0699
Onchocerca volvulus		0.0023	0.0141	0.0213
Echinococcus granulosus	nAChR subunit	0.0023	0.0141	0.0699
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0141	0.0243
Mycobacterium leprae	HOLO-[ACYL-CARRIER PROTEIN] SYNTHASE ACPS (HOLO-ACP SYNTHASE) (CoA:APO-[ACP]PANTETHEINEPHOSPHOTRANSFERASE) (CoA:APO-[ACYL-CARRIE	0.0341	0.4359	1
Trichomonas vaginalis	set domain proteins, putative	0.051	0.66	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0054	0.056	0.0969
Loa Loa (eye worm)	hypothetical protein	0.012	0.1431	0.2476
Brugia malayi	beta-lactamase	0.012	0.1431	0.2476
Loa Loa (eye worm)	ACC-1 protein	0.0023	0.0141	0.0243
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0023	0.0141	0.0699
Brugia malayi	Cation transporter family protein	0.0023	0.0141	0.0243
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0023	0.0141	0.0243
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0023	0.0141	0.0699
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0002	0.0004
Onchocerca volvulus		0.012	0.1431	0.2169
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0054	0.056	0.2784
Echinococcus granulosus	geminin	0.0164	0.2012	1
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0023	0.0141	0.0243
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0023	0.0141	0.0699
Onchocerca volvulus		0.0023	0.0141	0.0213
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0953	0.1648
Brugia malayi	Cation transporter family protein	0.0023	0.0141	0.0243
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0023	0.0141	0.0699
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0023	0.0141	0.0699
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0064	0.0693	0.3444
Toxoplasma gondii	4'-phosphopantetheinyl transferase domain-containing protein	0.0084	0.0953	0.3518
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0023	0.0141	0.0243
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.056	0.2784
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0141	0.0243
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0023	0.0141	0.0699
Schistosoma mansoni	nAChR subunit	0.0023	0.0141	0.0699
Onchocerca volvulus		0.0023	0.0141	0.0213
Onchocerca volvulus		0.012	0.1431	0.2169
Loa Loa (eye worm)	hypothetical protein	0.012	0.1431	0.2476
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0141	0.0243
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0141	0.0243
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.012	0.1431	0.1059
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0023	0.0141	0.0699
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0054	0.056	0.2784
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0023	0.0141	0.0243
Mycobacterium ulcerans	4'-phosphopantetheinyl transferase	0.0425	0.5471	1
Echinococcus granulosus	glycine receptor subunit beta	0.0023	0.0141	0.0699
Onchocerca volvulus		0.0023	0.0141	0.0213
Echinococcus granulosus	nAChR subunit	0.0012	0.0002	0.0012
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0023	0.0141	0.0699
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0054	0.056	0.2784
Leishmania major	hypothetical protein, conserved	0.012	0.1431	1
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0012	0.0002	0.0004
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0023	0.0141	0.0699
Trypanosoma cruzi	hypothetical protein, conserved	0.012	0.1431	0.5
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0023	0.0141	0.0243
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0064	0.0693	0.3444
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0141	0.0243
Onchocerca volvulus		0.0012	0.0002	0.0004
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0023	0.0141	0.0699
Brugia malayi	Pre-SET motif family protein	0.0064	0.0693	0.1199
Onchocerca volvulus		0.012	0.1431	0.2169
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0023	0.0141	0.0699
Onchocerca volvulus		0.0023	0.0141	0.0213
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0141	0.0243
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0023	0.0141	0.0243
Toxoplasma gondii	ABC1 family protein	0.012	0.1431	1
Loa Loa (eye worm)	GABA receptor subunit	0.0012	0.0002	0.0004
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.012	0.1431	0.2476
Schistosoma mansoni	nicotinic acetylcholine receptor alpha	0.0012	0.0002	0.0012
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0141	0.0243
Plasmodium falciparum	holo-[acyl-carrier-protein] synthase, putative	0.0425	0.5471	0.5
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0141	0.0243
Onchocerca volvulus	Putative nachr subunit	0.0023	0.0141	0.0213
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0084	0.0953	0.4735
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0023	0.0141	0.0243
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0023	0.0141	0.0243
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0023	0.0141	0.0243
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0012	0.0002	0.0004
Loa Loa (eye worm)	beta-lactamase	0.012	0.1431	0.2476
Schistosoma mansoni	nAChR subunit	0.0023	0.0141	0.0699
Schistosoma mansoni	nAChR subunit	0.0023	0.0141	0.0699
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0141	0.0243
Onchocerca volvulus		0.0064	0.0693	0.105
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0064	0.0693	0.3444
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0141	0.0243
Mycobacterium ulcerans	lipase LipD	0.012	0.1431	0.1059
Echinococcus granulosus	histone lysine methyltransferase setb	0.0064	0.0693	0.3444
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0012	0.0002	0.0012
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0023	0.0141	0.0699
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0141	0.0243
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0023	0.0141	0.0699
Trypanosoma brucei	hypothetical protein, conserved	0.012	0.1431	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0141	0.0243
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0023	0.0141	0.0699
Schistosoma mansoni	nAChR subunit	0.0023	0.0141	0.0699
Loa Loa (eye worm)	hypothetical protein	0.012	0.1431	0.2476
Plasmodium vivax	holo-[acyl-carrier-protein] synthase, putative	0.0425	0.5471	1
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0693	0.1199
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0002	0.0004
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0054	0.056	0.0969
Loa Loa (eye worm)	hypothetical protein	0.012	0.1431	0.2476
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0448	0.5779	1
Trypanosoma cruzi	hypothetical protein, conserved	0.012	0.1431	0.5
Mycobacterium ulcerans	esterase/lipase LipP	0.012	0.1431	0.1059
Brugia malayi	beta-lactamase family protein	0.012	0.1431	0.2476
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0023	0.0141	0.0243
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0002	0.0004
Schistosoma mansoni	nAChR subunit	0.0023	0.0141	0.0699
Toxoplasma gondii	4'-phosphopantetheinyl transferase superfamily protein	0.0084	0.0953	0.3518
Schistosoma mansoni	nAChR subunit	0.0023	0.0141	0.0699
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0023	0.0141	0.0699
Echinococcus granulosus	L aminoadipate semialdehyde	0.0084	0.0953	0.4735
Brugia malayi	glutamate-gated chloride channel alpha3A subunit, putative	0.0012	0.0002	0.0004
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0141	0.0243
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0064	0.0693	0.3444
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0023	0.0141	0.0243
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0141	0.0243
Mycobacterium tuberculosis	holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie	0.0425	0.5471	0.4714
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0084	0.0953	0.1648
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0002	0.0004
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0023	0.0141	0.0699
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0023	0.0141	0.0699
Onchocerca volvulus		0.051	0.66	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0002	0.0004
Echinococcus granulosus	beta LACTamase domain containing family member	0.012	0.1431	0.7114
Loa Loa (eye worm)	ACC-1 protein	0.0023	0.0141	0.0243
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0023	0.0141	0.0243
Brugia malayi	beta-lactamase family protein	0.012	0.1431	0.2476
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0084	0.0953	0.4735
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0023	0.0141	0.0699
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0064	0.0693	0.3444
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0023	0.0141	0.0243
Mycobacterium ulcerans	hypothetical protein	0.012	0.1431	0.1059
Echinococcus granulosus	glycine receptor subunit beta	0.0023	0.0141	0.0699
Brugia malayi	excitatory GABA receptor EXP-1A	0.0023	0.0141	0.0243
Echinococcus multilocularis	geminin	0.0164	0.2012	1
Schistosoma mansoni	neurotransmitter gated ion channel	0.0012	0.0002	0.0012
Entamoeba histolytica	hypothetical protein	0.0084	0.0953	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0141	0.0243
Mycobacterium ulcerans	beta-lactamase	0.012	0.1431	0.1059
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.012	0.1431	0.2476
Schistosoma mansoni	hypothetical protein	0.0164	0.2012	1
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0023	0.0141	0.0243
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0141	0.0243
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0023	0.0141	0.0699
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0023	0.0141	0.0243
Chlamydia trachomatis	holo [acyl-carrier protein] synthase	0.0425	0.5471	0.5
Mycobacterium leprae	conserved hypothetical protein	0.012	0.1431	0.1405
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0023	0.0141	0.0699
Brugia malayi	Pre-SET motif family protein	0.0448	0.5779	1
Plasmodium vivax	hypothetical protein, conserved	0.012	0.1431	0.1545
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0141	0.0243
Loa Loa (eye worm)	hypothetical protein	0.012	0.1431	0.2476
Echinococcus multilocularis	nAChR subunit	0.0023	0.0141	0.0699
Onchocerca volvulus		0.0084	0.0953	0.1443
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0064	0.0693	0.3444
Echinococcus multilocularis	glycine receptor subunit beta	0.0023	0.0141	0.0699
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0062	0.0662	0.3288
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0023	0.0141	0.0699
Treponema pallidum	4'-phosphopantetheinyl transferase	0.0425	0.5471	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0054	0.056	0.2784
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0023	0.0141	0.0243
Schistosoma mansoni	hypothetical protein	0.0164	0.2012	1
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0023	0.0141	0.0243
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0023	0.0141	0.0699
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0023	0.0141	0.0243
Mycobacterium leprae	Probable lipase LipE	0.012	0.1431	0.1405
Loa Loa (eye worm)	hypothetical protein	0.012	0.1431	0.2476
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0141	0.0243
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0141	0.0243
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0023	0.0141	0.0699
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0002	0.0004
Onchocerca volvulus		0.0023	0.0141	0.0213
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.056	0.2784

Activities

Activity type	Activity value	Assay description	Source	Reference
clogD	= -1.62	Calculated partition coefficient (clogD7.4)	ChEMBL.	15115389
clogP	= 0.82	Calculated partition coefficient (clogP)	ChEMBL.	15115389
Ki (binding)	= 8.8 pM	Ability of compound to compete with 50 pM of 5-[125I]-iodo-A-85,380 for receptor binding sites in rat brain membranes at room temperature	ChEMBL.	15115389
Ki (binding)	= 8.800000000000004 pM	Ability of compound to compete with 50 pM of 5-[125I]-iodo-A-85,380 for receptor binding sites in rat brain membranes at room temperature	ChEMBL.	15115389

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.

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

Detailed information for compound 133870