TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 474.639 | Formula: C32H34N4++
H donors: 2 H acceptors: 0 LogP: 6.75 Rotable bonds: 0
Rule of 5 violations (Lipinski): 1
SMILES: C1CCC[n+]2ccc(c3c2cccc3)NCc2ccc(CNc3cc[n+](CC1)c1ccccc31)cc2
InChi: 1S/C32H32N4/c1-2-8-20-36-22-18-30(28-10-4-6-12-32(28)36)34-24-26-15-13-25(14-16-26)23-33-29-17-21-35(19-7-1)31-11-5-3-9-27(29)31/h3-6,9-18,21-22H,1-2,7-8,19-20,23-24H2/p+2/b33-29+,34-30+
InChiKey: HLAPMKDMWNJHGI-BNRZXNFUSA-P

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	Small conductance calcium-activated potassium channel	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
Echinococcus multilocularis	small conductance calcium activated potassium	Small conductance calcium-activated potassium channel	580 aa	475 aa	48.0 %
Echinococcus granulosus	small conductance calcium activated potassium	Small conductance calcium-activated potassium channel	580 aa	475 aa	48.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	hypothetical protein	0.0019	0.0042	0.0126
Leishmania major	hypothetical protein, conserved	0.0029	0.0327	0.2493
Loa Loa (eye worm)	hypothetical protein	0.0095	0.2127	0.2127
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0383	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0809	0.0809
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0535	0.5
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0018	0.0027	0.0027
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0018	0.0027	0.0027
Loa Loa (eye worm)	transcription factor SMAD2	0.0139	0.333	0.333
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0535	0.0853
Brugia malayi	beta-lactamase	0.0037	0.0535	0.1607
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.0809	0.0809
Echinococcus multilocularis	serotonin receptor	0.0383	1	1
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0062	0.123	0.2018
Leishmania major	hypothetical protein, conserved	0.0037	0.0535	0.4225
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0535	0.0535
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0062	0.123	0.123
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0037	0.0535	0.0853
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.0535	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0535	0.0535
Toxoplasma gondii	ABC1 family protein	0.0037	0.0535	0.4225
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0809	0.0809
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0062	0.123	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0535	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0535	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0809	0.0809
Mycobacterium leprae	conserved hypothetical protein	0.0037	0.0535	0.5
Echinococcus granulosus	small conductance calcium activated potassium	0.019	0.4718	0.4718
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0535	1
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0018	0.0027	0.0027
Trypanosoma brucei	hypothetical protein, conserved	0.0037	0.0535	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0809	0.0809
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0535	0.0853
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0018	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0085	0.186	0.186
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0018	0.0027	0.0027
Echinococcus multilocularis	small conductance calcium activated potassium	0.019	0.4718	0.4718
Trypanosoma cruzi	PAB1-binding protein , putative	0.0029	0.0327	0.5901
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0535	0.5
Brugia malayi	isocitrate dehydrogenase	0.0018	0.0027	0.008
Onchocerca volvulus		0.0037	0.0535	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0029	0.0327	0.5901
Brugia malayi	hypothetical protein	0.0029	0.0327	0.0981
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0037	0.0535	0.0853
Toxoplasma gondii	aldehyde dehydrogenase	0.0062	0.123	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0037	0.0535	0.0853
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0809	0.0809
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0018	0.0027	0.0027
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0037	0.0535	0.0853
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0018	0.0027	0.0027
Onchocerca volvulus		0.0037	0.0535	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0029	0.0327	0.5901
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0236	0.599	1
Loa Loa (eye worm)	hypothetical protein	0.0383	1	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0062	0.123	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0535	0.0535
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.0535	0.0535
Echinococcus granulosus	beta LACTamase domain containing family member	0.0037	0.0535	0.0535
Loa Loa (eye worm)	beta-lactamase	0.0037	0.0535	0.0535
Echinococcus multilocularis	serotonin receptor	0.0383	1	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0535	0.0535
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0535	0.0535
Loa Loa (eye worm)	hypothetical protein	0.0383	1	1
Brugia malayi	beta-lactamase family protein	0.0037	0.0535	0.1607
Mycobacterium leprae	Probable lipase LipE	0.0037	0.0535	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0535	0.0535
Schistosoma mansoni	calcium-activated potassium channel	0.0181	0.4464	0.4464
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.0809	0.2429
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0037	0.0535	0.0535
Schistosoma mansoni	hypothetical protein	0.019	0.4718	0.4718
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0535	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0139	0.333	0.333
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.0535	0.1607
Plasmodium vivax	ataxin-2 like protein, putative	0.0029	0.0327	0.5901
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0535	0.0535
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0809	0.0809
Brugia malayi	Isocitrate dehydrogenase	0.0018	0.0027	0.008
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0062	0.123	1
Loa Loa (eye worm)	hypothetical protein	0.019	0.4718	0.4718
Plasmodium falciparum	ataxin-2 like protein, putative	0.0029	0.0327	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0029	0.0327	1
Trichomonas vaginalis	esterase, putative	0.0037	0.0535	0.5
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0062	0.123	0.123
Mycobacterium tuberculosis	Probable lipase LipD	0.0037	0.0535	0.0853
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0535	0.0853
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0062	0.123	1
Brugia malayi	MH2 domain containing protein	0.0139	0.333	1
Brugia malayi	beta-lactamase family protein	0.0037	0.0535	0.1607
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0535	0.0535
Mycobacterium tuberculosis	Probable lipase LipE	0.0037	0.0535	0.0853
Schistosoma mansoni	aldehyde dehydrogenase	0.0062	0.123	0.123
Echinococcus multilocularis	isocitrate dehydrogenase	0.0018	0.0027	0.0027
Schistosoma mansoni	aldehyde dehydrogenase	0.0062	0.123	0.123
Mycobacterium tuberculosis	Probable hydrolase	0.0037	0.0535	0.0853
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0809	0.0809
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0535	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0327	0.0327
Toxoplasma gondii	LsmAD domain-containing protein	0.0029	0.0327	0.2493
Schistosoma mansoni	calcium-activated potassium channel	0.019	0.4718	0.4718
Onchocerca volvulus		0.0037	0.0535	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 65 nM	Inhibition of after hyperpolarization (AHP) of cultured rat sympathetic neurons as SKCa channel blocking activity	ChEMBL.	15261276
IC50 (functional)	= 65 nM	Inhibition of after hyperpolarization (AHP) of cultured rat sympathetic neurons as SKCa channel blocking activity	ChEMBL.	15261276

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.

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Detailed information for compound 323346