TDR Targets

Basic information

Technical information

TDR Targets ID: 54139
Name: 2-benzylguanidine
MW: 149.193 | Formula: C8H11N3
H donors: 2 H acceptors: 0 LogP: 0.55 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: NC(=N)NCc1ccccc1
InChi: 1S/C8H11N3/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,9,10,11)
InChiKey: ABSNGNUGFQIDDO-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

2-(phenylmethyl)guanidine
benzylguanidine
2-(benzyl)guanidine
NSC 227970
STOCK1S-76014
Guanidine, (phenylmethyl)- (9CI)
1-Benzylguanidine
Guanidine, (phenylmethyl)-
Guanidine, benzyl-
N-Benzoguanidine
N-Benzylguanidine
NSC227970

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Mus musculus	5-hydroxytryptamine (serotonin) receptor 3B	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	5-hydroxytryptamine (serotonin) receptor 3B	437 aa	414 aa	23.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.002	0.0082	0.0184
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.002	0.0082	0.0184
Schistosoma mansoni	potassium channel tetramerization domain-containing	0.0016	0.0028	0.0062
Echinococcus multilocularis	nAChR subunit	0.0015	0.0015	0.0015
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0032	0.0226	1
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0032	0.0226	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0198	0.0444
Schistosoma mansoni	nAChR subunit	0.0015	0.0015	0.0034
Brugia malayi	Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit	0.0367	0.4451	1
Echinococcus multilocularis	Smad4	0.0016	0.0032	0.0032
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0415	0.0933
Loa Loa (eye worm)	hypothetical protein	0.002	0.0082	0.0184
Schistosoma mansoni	voltage-gated potassium channel	0.003	0.0202	0.0454
Loa Loa (eye worm)	RNA binding protein	0.0065	0.0642	0.1442
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.002	0.0082	0.0184
Schistosoma mansoni	hypothetical protein	0.0341	0.4121	0.926
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0015	0.0015	0.0034
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.002	0.0082	0.0184
Echinococcus granulosus	nAChR subunit	0.0015	0.0015	0.0034
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.002	0.0082	0.0184
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.002	0.0082	0.0184
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0415	0.0933
Brugia malayi	Pre-SET motif family protein	0.0206	0.242	0.5437
Echinococcus multilocularis	potassium voltage gated channel subfamily A	0.0351	0.4249	0.4278
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.002	0.0082	0.0082
Loa Loa (eye worm)	K+ channel tetramerisation domain-containing protein	0.0016	0.0028	0.0062
Loa Loa (eye worm)	transcription factor SMAD2	0.024	0.2852	0.6408
Echinococcus multilocularis	ecdysone induced protein 78C	0.002	0.0082	0.0082
Echinococcus multilocularis	protein dispatched 1	0.0048	0.0427	0.043
Brugia malayi	steroid hormone receptor	0.002	0.0082	0.0184
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0015	0.0015	0.0034
Echinococcus granulosus	voltage gated potassium channel	0.003	0.0202	0.0454
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0802	0.9933	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0082	0.0184
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0032	0.0226	0.0228
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.002	0.0082	0.0184
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.002	0.0082	0.0184
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0015	0.0015	0.0034
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.002	0.0082	0.0184
Brugia malayi	nuclear hormone receptor	0.002	0.0082	0.0184
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0015	0.0015	0.0034
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0015	0.0015	0.0034
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0206	0.242	0.5437
Echinococcus granulosus	potassium voltage gated channel protein	0.003	0.0202	0.0454
Echinococcus multilocularis	potassium voltage gated channel subfamily D	0.003	0.0202	0.0203
Echinococcus granulosus	shaker cognate	0.003	0.0202	0.0454
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0015	0.0015	0.0034
Brugia malayi	RNA recognition motif domain containing protein	0.0065	0.0642	0.1442
Brugia malayi	CHE-14 protein	0.0042	0.0352	0.0791
Schistosoma mansoni	Smad4	0.0016	0.0032	0.0072
Echinococcus granulosus	sterol regulatory element binding protein	0.0042	0.0352	0.0791
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0352	0.0791
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0015	0.0015	0.0034
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0015	0.0015	0.0015
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0015	0.0034
Loa Loa (eye worm)	hypothetical protein	0.0121	0.1353	0.3039
Onchocerca volvulus	Huntingtin homolog	0.0121	0.1353	0.4841
Echinococcus granulosus	potassium voltage gated channel subfamily C	0.003	0.0202	0.0454
Loa Loa (eye worm)	voltage-gated potassium channel	0.003	0.0202	0.0454
Schistosoma mansoni	retinoic acid receptor RXR	0.002	0.0082	0.0184
Schistosoma mansoni	voltage-gated potassium channel	0.0016	0.0028	0.0062
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0015	0.0015	0.0015
Schistosoma mansoni	hypothetical protein	0.0049	0.0447	0.1005
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0415	0.0418
Schistosoma mansoni	voltage-gated potassium channel	0.003	0.0202	0.0454
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.002	0.0082	0.0184
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0015	0.0015	0.0034
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.003	0.0198	0.0199
Echinococcus granulosus	mothers against decapentaplegic 5	0.0016	0.0032	0.0072
Onchocerca volvulus	Huntingtin homolog	0.0121	0.1353	0.4841
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.002	0.0082	0.0184
Onchocerca volvulus		0.003	0.0198	0.066
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.002	0.0082	0.0184
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.002	0.0082	0.0082
Trichomonas vaginalis	set domain proteins, putative	0.0234	0.2778	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0028	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0015	0.0034
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0016	0.0032	0.0032
Brugia malayi	MH1 domain containing protein	0.0016	0.0032	0.0072
Echinococcus multilocularis	survival motor neuron protein 1	0.0242	0.2873	0.2892
Onchocerca volvulus		0.0016	0.0028	0.0045
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0015	0.0015	0.0034
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0016	0.0032	0.0072
Schistosoma mansoni	nAChR subunit	0.0015	0.0015	0.0034
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.002	0.0082	0.0184
Echinococcus multilocularis	potassium voltage gated channel subfamily D	0.003	0.0202	0.0203
Mycobacterium ulcerans	proteasome PrcA	0.0808	1	0.5
Loa Loa (eye worm)	potassium channel tetramerisation domain containing 5	0.0016	0.0028	0.0062
Plasmodium vivax	SET domain protein, putative	0.003	0.0198	0.8567
Brugia malayi	Cation transporter family protein	0.0015	0.0015	0.0034
Loa Loa (eye worm)	K+ channel tetramerisation domain-containing protein	0.0016	0.0028	0.0062
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0015	0.0015	0.0034
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0032	0.0226	0.0228
Brugia malayi	photoreceptor-specific nuclear receptor	0.002	0.0082	0.0184
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0198	0.0444
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0015	0.0015	0.0034
Echinococcus multilocularis	glycine receptor subunit beta	0.0015	0.0015	0.0015
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0015	0.0034
Schistosoma mansoni	smad1 5 8 and	0.0016	0.0032	0.0072
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.002	0.0082	0.0184
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0015	0.0015	0.0034
Loa Loa (eye worm)	hypothetical protein	0.0242	0.2873	0.6455
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.002	0.0082	0.0082
Echinococcus multilocularis	potassium voltage gated channel subfamily C	0.003	0.0202	0.0203
Brugia malayi	Isocitrate dehydrogenase	0.0032	0.0226	0.0508
Echinococcus granulosus	Niemann Pick C1 protein	0.0139	0.1579	0.3549
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0198	0.0444
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0032	0.0226	1
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0015	0.0015	0.0015
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.002	0.0082	0.0184
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.002	0.0082	0.0184
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0032	0.0226	0.0228
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.002	0.0082	0.0184
Echinococcus granulosus	geminin	0.0341	0.4121	0.926
Schistosoma mansoni	voltage-gated potassium channel	0.003	0.0202	0.0454
Brugia malayi	Voltage-gated potassium channel, Shab-family (KCNB, Kv2-like) alpha-subunit. C. elegans exp-2 ortholog	0.003	0.0202	0.0454
Brugia malayi	K+ channel tetramerisation domain containing protein	0.0016	0.0028	0.0062
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0072	0.0738	0.0743
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0184	0.0414
Loa Loa (eye worm)	hypothetical protein	0.002	0.0082	0.0184
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0015	0.0015	0.0034
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0015	0.0034
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.002	0.0082	0.0184
Echinococcus granulosus	survival motor neuron protein 1	0.0242	0.2873	0.6455
Echinococcus granulosus	potassium voltage gated channel protein	0.0367	0.4451	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0016	0.0028	0.0062
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0642	0.1442
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.002	0.0082	0.0184
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0415	0.0418
Schistosoma mansoni	voltage-gated potassium channel	0.0367	0.4451	1
Brugia malayi	RNA binding protein	0.0065	0.0642	0.1442
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.002	0.0082	0.0241
Loa Loa (eye worm)	hypothetical protein	0.002	0.0082	0.0184
Schistosoma mansoni	patched 1	0.0042	0.0352	0.0791
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0015	0.0034
Brugia malayi	MH1 domain containing protein	0.0016	0.0032	0.0072
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0015	0.0015	0.0015
Echinococcus granulosus	Smad4	0.0016	0.0032	0.0072
Brugia malayi	hypothetical protein	0.0072	0.0738	0.1657
Echinococcus multilocularis	potassium voltage gated channel protein	0.003	0.0202	0.0203
Schistosoma mansoni	RAR-like nuclear receptor	0.002	0.0082	0.0184
Schistosoma mansoni	steroid hormone receptor ad4bp	0.002	0.0082	0.0184
Brugia malayi	TAR-binding protein	0.0065	0.0642	0.1442
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0015	0.0034
Onchocerca volvulus		0.0234	0.2778	1
Echinococcus granulosus	smad	0.0016	0.0032	0.0072
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0015	0.0034
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0015	0.0015	0.0034
Echinococcus multilocularis	thyroid hormone receptor alpha	0.002	0.0082	0.0082
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0016	0.0032	0.0032
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0015	0.0015	0.0015
Echinococcus granulosus	tar DNA binding protein	0.0065	0.0642	0.1442
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0015	0.0015	0.0034
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0015	0.0015	0.0034
Echinococcus multilocularis	voltage gated potassium channel	0.003	0.0202	0.0203
Echinococcus multilocularis	Niemann Pick C1 protein	0.0139	0.1579	0.159
Brugia malayi	ecdysteroid receptor	0.002	0.0082	0.0184
Echinococcus multilocularis	potassium voltage gated channel protein	0.0367	0.4451	0.4481
Loa Loa (eye worm)	Kv4.2 voltage-gated potassium channel	0.0016	0.0028	0.0062
Loa Loa (eye worm)	LGC-31 protein	0.0015	0.0015	0.0034
Schistosoma mansoni	hypothetical protein	0.004	0.0333	0.0749
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0032	0.0226	1
Schistosoma mansoni	smad1 5 8 and	0.0016	0.0032	0.0072
Echinococcus granulosus	expressed conserved protein	0.0091	0.0978	0.2198
Schistosoma mansoni	survival motor neuron protein	0.0049	0.0447	0.1005
Brugia malayi	Voltage-gated potassium channel, Shal-family (KCND, Kv4-like) alpha-subunit. C. elegans shl-1 ortholog	0.0016	0.0028	0.0062
Echinococcus multilocularis	protein patched	0.0042	0.0352	0.0355
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.002	0.0082	0.0184
Echinococcus multilocularis	BTB:POZ domain containing protein KCTD16	0.0016	0.0028	0.0028
Loa Loa (eye worm)	hypothetical protein	0.002	0.0082	0.0184
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0015	0.0034
Echinococcus granulosus	Protein patched homolog 1	0.0042	0.0352	0.0791
Brugia malayi	isocitrate dehydrogenase	0.0032	0.0226	0.0508
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0015	0.0015	0.0034
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0032	0.0226	1
Loa Loa (eye worm)	hypothetical protein	0.0121	0.1353	0.3039
Brugia malayi	K+ channel tetramerisation domain containing protein	0.0016	0.0028	0.0062
Brugia malayi	Voltage-gated potassium channel, Shaw-family (KCNC, Kv3-like) alpha-subunit	0.003	0.0202	0.0454
Echinococcus multilocularis	Niemann Pick C1 protein	0.0097	0.1053	0.106
Onchocerca volvulus		0.0016	0.0028	0.0045
Echinococcus granulosus	glycine receptor subunit beta	0.0015	0.0015	0.0034
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0471	0.1058
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.002	0.0082	0.0184
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0015	0.0015	0.0015
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.002	0.0082	0.0184
Loa Loa (eye worm)	K+ channel tetramerisation domain-containing protein	0.0016	0.0028	0.0062
Echinococcus multilocularis	transfer RNA-Gly	0.003	0.0202	0.0203
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.0415	0.0933
Loa Loa (eye worm)	hypothetical protein	0.002	0.0082	0.0184
Brugia malayi	hypothetical protein	0.0121	0.1353	0.3039
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.002	0.0082	0.0082
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0015	0.0034
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.002	0.0082	0.0184
Brugia malayi	Nuclear hormone receptor-like 1	0.002	0.0082	0.0184
Echinococcus granulosus	BTB:POZ domain containing protein KCTD16	0.0016	0.0028	0.0062
Loa Loa (eye worm)	MH1 domain-containing protein	0.0016	0.0032	0.0072
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0015	0.0015	0.0034
Onchocerca volvulus		0.0016	0.0028	0.0045
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0015	0.0034
Schistosoma mansoni	hypothetical protein	0.004	0.0333	0.0749
Echinococcus granulosus	BTB:POZ domain containing protein	0.0016	0.0028	0.0062
Onchocerca volvulus	Bile acid receptor homolog	0.002	0.0082	0.0241
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0642	0.1442
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0015	0.0015	0.0034
Loa Loa (eye worm)	steroid hormone receptor	0.002	0.0082	0.0184
Echinococcus granulosus	glycine receptor subunit beta	0.0015	0.0015	0.0034
Toxoplasma gondii	isocitrate dehydrogenase	0.0032	0.0226	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0028	0.0062
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0015	0.0015	0.0034
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0015	0.0034
Loa Loa (eye worm)	MH2 domain-containing protein	0.024	0.2852	0.6408
Schistosoma mansoni	thyroid hormone receptor	0.002	0.0082	0.0184
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.002	0.0082	0.0184
Schistosoma mansoni	edp1-related	0.0016	0.0028	0.0062
Brugia malayi	excitatory GABA receptor EXP-1A	0.0015	0.0015	0.0034
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0415	0.0933
Toxoplasma gondii	isocitrate dehydrogenase	0.0032	0.0226	1
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0015	0.0015	0.0034
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0642	0.1442
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0015	0.0015	0.0015
Schistosoma mansoni	hypothetical protein	0.0285	0.3417	0.7676
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0015	0.0015	0.0015
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.002	0.0082	0.0082
Echinococcus granulosus	Niemann Pick C1 protein	0.0097	0.1053	0.2365
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0198	0.0444
Echinococcus granulosus	histone lysine methyltransferase setb	0.003	0.0198	0.0444
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0065	0.0642	0.1442
Brugia malayi	K+ channel tetramerisation domain containing protein	0.0016	0.0028	0.0062
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0015	0.0015	0.0034
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0015	0.0015	0.0034
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.002	0.0082	0.0184
Schistosoma mansoni	voltage-gated potassium channel	0.0367	0.4451	1
Echinococcus multilocularis	X box binding protein 1	0.0285	0.3417	0.344
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.002	0.0082	0.0184
Schistosoma mansoni	nuclear hormone receptor	0.002	0.0082	0.0184
Echinococcus multilocularis	geminin	0.0341	0.4121	0.4149
Loa Loa (eye worm)	hypothetical protein	0.0097	0.1053	0.2365
Onchocerca volvulus		0.002	0.0082	0.0241
Onchocerca volvulus	Protein ultraspiracle homolog	0.002	0.0082	0.0241
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0642	0.1442
Schistosoma mansoni	vesicular amine transporter	0.003	0.0202	0.0454
Brugia malayi	K+ channel tetramerisation domain containing protein	0.0016	0.0028	0.0062
Brugia malayi	Pre-SET motif family protein	0.003	0.0198	0.0444
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.002	0.0082	0.0184
Echinococcus granulosus	potassium voltage gated channel protein	0.003	0.0202	0.0454
Schistosoma mansoni	voltage-gated potassium channel	0.003	0.0202	0.0454
Schistosoma mansoni	nAChR subunit	0.0015	0.0015	0.0034
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0015	0.0015	0.0034
Onchocerca volvulus		0.0016	0.0028	0.0045
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0015	0.0015	0.0034
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0015	0.0034
Loa Loa (eye worm)	ACC-1 protein	0.0015	0.0015	0.0034
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0032	0.0226	0.0508
Schistosoma mansoni	voltage-gated potassium channel	0.0016	0.0028	0.0062
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0015	0.0015	0.0015
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0015	0.0034
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0415	0.0933
Loa Loa (eye worm)	ACC-1 protein	0.0015	0.0015	0.0034
Schistosoma mansoni	hypothetical protein	0.004	0.0333	0.0749
Brugia malayi	MH2 domain containing protein	0.0016	0.0032	0.0072
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0015	0.0015	0.0034
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0015	0.0034
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0099	0.1072	0.2408
Echinococcus granulosus	potassium voltage gated channel subfamily D	0.003	0.0202	0.0454
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0015	0.0015	0.0034
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0015	0.0015	0.0034
Loa Loa (eye worm)	hypothetical protein	0.003	0.0202	0.0454
Schistosoma mansoni	hypothetical protein	0.0072	0.0738	0.1657
Schistosoma mansoni	voltage-gated potassium channel	0.0016	0.0028	0.0062
Echinococcus multilocularis	potassium voltage gated channel protein	0.003	0.0202	0.0203
Schistosoma mansoni	nAChR subunit	0.0015	0.0015	0.0034
Schistosoma mansoni	smad1 5 8 and	0.0016	0.0032	0.0072
Echinococcus multilocularis	BTB:POZ domain containing protein	0.0016	0.0028	0.0028
Schistosoma mansoni	nAChR subunit	0.0015	0.0015	0.0034
Echinococcus multilocularis	FTZ F1 alpha	0.002	0.0082	0.0082
Brugia malayi	Niemann-Pick C1 protein precursor	0.0097	0.1053	0.2365
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.002	0.0082	0.0184
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0015	0.0015	0.0034
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0015	0.0015	0.0034
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0042	0.0352	0.0791
Brugia malayi	MH2 domain containing protein	0.0016	0.0032	0.0072
Echinococcus granulosus	X box binding protein 1	0.0285	0.3417	0.7676
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0072	0.0738	0.1657
Onchocerca volvulus		0.0049	0.0447	0.1563
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.002	0.0082	0.0184
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.002	0.0082	0.0184
Schistosoma mansoni	voltage-gated potassium channel	0.003	0.0202	0.0454
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0032	0.0226	0.0508
Echinococcus granulosus	FTZ F1 alpha	0.002	0.0082	0.0184
Mycobacterium tuberculosis	Proteasome alpha subunit PrcA; assembles with beta subunit PrcB.	0.0808	1	1
Onchocerca volvulus		0.0016	0.0028	0.0045
Echinococcus multilocularis	tar DNA binding protein	0.0065	0.0642	0.0646
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0015	0.0015	0.0034
Schistosoma mansoni	nAChR subunit	0.0015	0.0015	0.0034
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0097	0.1053	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0415	0.0933
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0015	0.0015	0.0034
Echinococcus granulosus	ecdysone induced protein 78C	0.002	0.0082	0.0184
Schistosoma mansoni	hypothetical protein	0.0341	0.4121	0.926
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.003	0.0198	0.8567
Brugia malayi	hypothetical protein	0.0242	0.2873	0.6455
Echinococcus granulosus	potassium voltage gated channel subfamily D	0.003	0.0202	0.0454
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0015	0.0015	0.0034
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0032	0.0226	0.0228
Schistosoma mansoni	thyroid hormone receptor	0.002	0.0082	0.0184
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0015	0.0015	0.0034
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0016	0.0032	0.0072
Brugia malayi	Smad1	0.0016	0.0032	0.0072
Loa Loa (eye worm)	hypothetical protein	0.002	0.0082	0.0184
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0015	0.0034
Loa Loa (eye worm)	MH2 domain-containing protein	0.0016	0.0032	0.0072
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0015	0.0015	0.0034
Loa Loa (eye worm)	potassium channel tetramerisation domain containing 3	0.0016	0.0028	0.0062
Brugia malayi	MH2 domain containing protein	0.024	0.2852	0.6408
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0015	0.0034
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.003	0.0198	0.0444
Brugia malayi	Cation transporter family protein	0.0015	0.0015	0.0034
Brugia malayi	nuclear receptor NHR-88	0.002	0.0082	0.0184
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0015	0.0034
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.002	0.0082	0.0184
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0015	0.0015	0.0034
Schistosoma mansoni	coup transcription factor	0.002	0.0082	0.0184
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0015	0.0015	0.0034
Echinococcus multilocularis	isocitrate dehydrogenase	0.0032	0.0226	0.0228
Echinococcus granulosus	potassium voltage gated channel subfamily A	0.0367	0.4451	1
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0015	0.0015	0.0034
Loa Loa (eye worm)	hypothetical protein	0.002	0.0082	0.0184
Brugia malayi	Steroid receptor seven-up type 2	0.002	0.0082	0.0184
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0015	0.0034
Loa Loa (eye worm)	hypothetical protein	0.0367	0.4451	1
Schistosoma mansoni	transcription factor LCR-F1	0.0072	0.0738	0.1657
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0028	0.0062
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0015	0.0015	0.0034
Echinococcus multilocularis	smad	0.0016	0.0032	0.0032
Loa Loa (eye worm)	Smad1	0.0016	0.0032	0.0072
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0032	0.0226	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.0415	0.0933
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0049	0.0447	0.1005
Schistosoma mansoni	smad	0.0016	0.0032	0.0072
Echinococcus multilocularis	expressed conserved protein	0.0091	0.0978	0.0985
Brugia malayi	Cation transporter family protein	0.0015	0.0015	0.0034
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0642	0.1442
Loa Loa (eye worm)	TAR-binding protein	0.0065	0.0642	0.1442
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.002	0.0082	0.0184
Echinococcus granulosus	Potassium voltage gated channel protein Shaw	0.003	0.0202	0.0454
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0015	0.0015	0.0015
Echinococcus multilocularis	sterol regulatory element binding protein	0.0042	0.0352	0.0355
Echinococcus multilocularis	glycine receptor subunit beta	0.0015	0.0015	0.0015
Schistosoma mansoni	hypothetical protein	0.004	0.0333	0.0749
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0015	0.0034
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.003	0.0198	0.0199
Brugia malayi	mKIAA0176 protein	0.0016	0.0028	0.0062
Schistosoma mansoni	voltage-gated potassium channel	0.003	0.0202	0.0454
Schistosoma mansoni	nAChR subunit	0.0015	0.0015	0.0034
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.002	0.0082	0.0082
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0032	0.0226	0.0508
Echinococcus multilocularis	shaker cognate	0.003	0.0202	0.0203
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.002	0.0082	0.0184
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0032	0.0226	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)		Increase in caspase 7 activation in human SKBR3 cells at 20 uM after 24 hrs	ChEMBL.	18052116
Activity (binding)		Increase in caspase 3 activation in human SKBR3 cells at 20 uM after 24 hrs	ChEMBL.	18052116
Activity (binding)	0	Increase in caspase 3 activation in human SKBR3 cells at 20 uM after 24 hrs	ChEMBL.	18052116
Activity (binding)	0	Increase in caspase 7 activation in human SKBR3 cells at 20 uM after 24 hrs	ChEMBL.	18052116
Activity (functional)	= -29.3 %	Antiobesity activity in ob/ob mouse model assessed as change in average daily food intake at 0.26 mmol/kg/day administered through diet for 28 days relative to time-matched control	ChEMBL.	19422230
Activity (functional)	= -28.1 %	Antiobesity activity in lean normal BALB/c mouse assessed as change in average daily food intake at 0.54 mmol/kg/day administered through diet for 7 days relative to time-matched control	ChEMBL.	19422230
Activity (functional)	= -14.9 %	Antiobesity activity in high fat diet-induced obese BALB/c mouse model assessed as change in average daily food intake at 0.43 mmol/kg/day administered through diet for 28 days relative to time-matched control	ChEMBL.	19422230
Activity (functional)	= -10.6 %	Antiobesity activity in high fat diet-induced obese BALB/c mouse model assessed as change in average daily body weight at 0.43 mmol/kg/day administered through diet for 28 days relative to time-matched control	ChEMBL.	19422230
Activity (functional)	= -10.4 %	Antiobesity activity in lean normal BALB/c mouse assessed as change in average daily weight at 0.54 mmol/kg/day administered through diet for 7 days relative to time-matched control	ChEMBL.	19422230
Activity (functional)	= -6.8 %	Antiobesity activity in ob/ob mouse model assessed as change in average daily weight at 0.26 mmol/kg/day administered through diet for 28 days relative to time-matched control	ChEMBL.	19422230
Activity (functional)	= 60 %	Hypoglycemic activity in lean normal BALB/c mouse assessed as blood glucose level at 0.54 mmol/kg/day administered through diet for 7 days relative to time-matched control	ChEMBL.	19422230
Activity (functional)	= 82 %	Hypoglycemic activity in ob/ob mouse model assessed as blood glucose level at 0.26 mmol/kg/day administered through diet for 28 days relative to time-matched control	ChEMBL.	19422230
Activity (functional)	= 90 %	Hypoglycemic activity in high fat diet-induced obese BALB/c mouse model assessed as blood glucose level at 0.43 mmol/kg/day administered through diet for 28 days relative to time-matched control	ChEMBL.	19422230
Concentration (ADMET)	= 8.1 % kg dose g-1	Distribution of the compound in dog adrenal medulla 72 hours after administration.	ChEMBL.	6694163
Concentration (ADMET)	= 9.3 % kg dose g-1	Distribution of the compound in dog adrenal medulla 30 min after administration.	ChEMBL.	6694163
deltaTm (binding)	= 0 degrees C	Binding affinity to calf thymus dodecamer DNA assessed as thermal stability in cacodylate buffer containing 0.1 M NaCl at 12 uM	ChEMBL.	18052116
deltaTm (binding)	= 0.1 degrees C	Binding affinity to calf thymus DNA assessed as thermal stability in BPE buffer at 2 uM	ChEMBL.	18052116
deltaTm (binding)	= 0.1 degrees C	Binding affinity to calf thymus dodecamer DNA assessed as thermal stability in cacodylate buffer at 12 uM	ChEMBL.	18052116
IC50 (functional)	> 40 uM	Antiproliferative activity against human SKBR3 cells after 72 hrs	ChEMBL.	18052116
IC50 (functional)	> 40 uM	Antiproliferative activity against human SKBR3 cells after 72 hrs	ChEMBL.	18052116
IC50 (functional)	= 43.7 uM	Antiproliferative activity against human LnCAP cells after 72 hrs	ChEMBL.	18052116
IC50 (functional)	= 43.7 uM	Antiproliferative activity against human LnCAP cells after 72 hrs	ChEMBL.	18052116
IC50 (functional)	= 47.9 uM	Antiproliferative activity against human BT474 cells after 72 hrs	ChEMBL.	18052116
IC50 (functional)	= 47.9 uM	Antiproliferative activity against human BT474 cells after 72 hrs	ChEMBL.	18052116
IC50 (functional)	= 83.2 uM	Antiproliferative activity against human T47D cells after 72 hrs	ChEMBL.	18052116
IC50 (functional)	= 83.2 uM	Antiproliferative activity against human T47D cells after 72 hrs	ChEMBL.	18052116
IC50 (functional)	> 100 uM	Antiproliferative activity against human PC3 cells after 72 hrs	ChEMBL.	18052116
IC50 (functional)	> 100 uM	Antiproliferative activity against human HT29 cells after 72 hrs	ChEMBL.	18052116
IC50 (functional)	> 100 uM	Antiproliferative activity against human PC3 cells after 72 hrs	ChEMBL.	18052116
IC50 (functional)	> 100 uM	Antiproliferative activity against human HT29 cells after 72 hrs	ChEMBL.	18052116
Ki (binding)	> 1 nM	In vitro binding affinity for the 5-hydroxytryptamine 3 receptor was determined with NG-108-15 mouse neuroblastoma-glioma cells	ChEMBL.	2145434
Ki (binding)	> 1 nM	In vitro binding affinity for the 5-hydroxytryptamine 3 receptor was determined with NG-108-15 mouse neuroblastoma-glioma cells	ChEMBL.	2145434
Pc (functional)	= 22.4 nm s-1	Permeability coefficient of the compound in Caco-2 cell line monolayers was tested	ChEMBL.	No reference
Pc (functional)	= 22.4 nm s-1	Permeability coefficient of the compound in Caco-2 cell line monolayers was tested	ChEMBL.	No reference
Ratio (ADMET)	= 2700	Ratio of the concentration levels determined for the adrenal medulla to the liver after 72 hr; [Adrenal Medulla]/[liver]	ChEMBL.	6694163
T1/2 (ADMET)	0 min	Half-life of the compound was determined in vitro in rat plasma; No detectable degradation over 2 hr; no detectable degradation over 2 hours	ChEMBL.	No reference

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.

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External resources for this compound

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ChEMBL: CHEMBL288640
PubChem: 16644

Bibliographic References

3 literature references were collected for this gene.

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Detailed information for compound 54139