TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 623.228 | Formula: C34H47ClN6O3
H donors: 0 H acceptors: 1 LogP: 5.15 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccccc1OCCN1CCN(CC1)c1ccc(=O)n(n1)CCCCCCCN1CCN(CC1)c1ccccc1Cl
InChi: 1S/C34H47ClN6O3/c1-43-31-13-7-8-14-32(31)44-28-27-38-21-25-40(26-22-38)33-15-16-34(42)41(36-33)18-10-4-2-3-9-17-37-19-23-39(24-20-37)30-12-6-5-11-29(30)35/h5-8,11-16H,2-4,9-10,17-28H2,1H3
InChiKey: ULIGEVVLHYBGIH-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Adrenergic receptor alpha-1	Starlite/ChEMBL	References
Rattus norvegicus	Adrenergic receptor alpha-2	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 granulosus	biogenic amine 5HT receptor	Adrenergic receptor alpha-2	450 aa	423 aa	31.7 %
Onchocerca volvulus		Adrenergic receptor alpha-2	450 aa	420 aa	19.8 %
Schistosoma japonicum	ko:K04207 neuropeptide Y receptor Y5, putative	Adrenergic receptor alpha-2	450 aa	378 aa	20.9 %
Schistosoma japonicum	ko:K04145 dopamine receptor D2, putative	Adrenergic receptor alpha-2	450 aa	473 aa	24.1 %
Echinococcus multilocularis	serotonin receptor	Adrenergic receptor alpha-2	450 aa	426 aa	31.9 %
Onchocerca volvulus		Adrenergic receptor alpha-2	450 aa	467 aa	25.1 %
Echinococcus granulosus	alpha 1A adrenergic receptor	Adrenergic receptor alpha-2	450 aa	476 aa	21.0 %
Echinococcus multilocularis	neuropeptides capa receptor	Adrenergic receptor alpha-2	450 aa	486 aa	20.6 %
Schistosoma mansoni	biogenic amine (5HT) receptor	Adrenergic receptor alpha-2	450 aa	433 aa	27.9 %
Loa Loa (eye worm)	TYRA-2 protein	Adrenergic receptor alpha-2	450 aa	488 aa	23.8 %
Echinococcus multilocularis	alpha 1A adrenergic receptor	Adrenergic receptor alpha-2	450 aa	478 aa	20.7 %
Schistosoma mansoni	amine GPCR	Adrenergic receptor alpha-2	450 aa	439 aa	29.2 %
Echinococcus multilocularis	fmrfamide receptor	Adrenergic receptor alpha-2	450 aa	366 aa	19.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0042	0.0158	0.0158
Loa Loa (eye worm)	kinesin-like protein KLP2	0.0108	0.0984	0.2413
Chlamydia trachomatis	cAMP-dependent protein kinase regulatory subunit	0.0042	0.0158	0.5
Trypanosoma brucei	cAMP response protein 1, putative	0.0042	0.0158	1
Schistosoma mansoni	camp-dependent protein kinase type II regulatory subunit	0.0042	0.0158	0.0183
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0092	0.078	0.2125
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0158	0.5
Loa Loa (eye worm)	AGC/PKG protein kinase	0.0042	0.0164	0.0015
Plasmodium falciparum	kinesin-5	0.0108	0.0984	1
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0063	0.0418	0.0483
Treponema pallidum	cyclic nucleotide binding protein	0.0042	0.0158	0.5
Mycobacterium tuberculosis	Probable conserved transmembrane protein	0.0042	0.0158	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0063	0.0418	0.0483
Trypanosoma cruzi	regulatory subunit of protein kinase a-like protein, putative	0.0042	0.0158	0.5
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0317	0.358	0.358
Echinococcus granulosus	hyperpolarization activated cyclic	0.0063	0.0418	0.0418
Trypanosoma cruzi	protein kinase A regulatory subunit	0.0042	0.0158	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.0158	0.0477
Echinococcus multilocularis	expressed conserved protein	0.0042	0.0164	0.0005
Echinococcus multilocularis	cGMP dependent protein kinase 1	0.0042	0.0164	0.0005
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0317	0.358	0.9752
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0042	0.0158	0.5
Echinococcus granulosus	cGMP dependent protein kinase 1	0.0042	0.0164	0.0164
Brugia malayi	Hypothetical UPF0028 protein ZK370.4 in chromosome III, putative	0.0042	0.0158	0.0432
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0063	0.0418	0.0758
Trypanosoma brucei	cyclic nucleotide-binding domain containing protein, putative	0.0042	0.0158	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0418	0.0758
Echinococcus granulosus	cAMP dependent protein kinase regulatory	0.0042	0.0158	0.0158
Mycobacterium ulcerans	transcriptional regulatory protein	0.0042	0.0158	0.5
Echinococcus granulosus	cAMP dependent protein kinase type I beta	0.0042	0.0158	0.0158
Leishmania major	protein kinase, putative	0.0042	0.0164	1
Brugia malayi	Cyclic-nucleotide gated cation channel, C. elegans tax-4 ortholog	0.0042	0.0158	0.0432
Schistosoma mansoni	voltage-gated potassium channel	0.005	0.0259	0.03
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0317	0.358	0.3477
Mycobacterium ulcerans	regulatory protein	0.0042	0.0158	0.5
Mycobacterium ulcerans	hypothetical protein	0.0042	0.0158	0.5
Schistosoma mansoni	camp-dependent protein kinase type II-alpha regulatory subunit	0.0042	0.0158	0.0183
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0063	0.0418	0.0483
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0063	0.0418	0.1258
Mycobacterium ulcerans	hypothetical protein	0.0042	0.0158	0.5
Trypanosoma brucei	cyclic nucleotide-binding domain containing protein, putative	0.0042	0.0158	1
Toxoplasma gondii	kinesin motor domain-containing protein	0.0108	0.0984	1
Brugia malayi	Kinesin motor domain containing protein	0.0108	0.0984	0.268
Schistosoma mansoni	serine/threonine protein kinase	0.0042	0.0164	0.0189
Schistosoma mansoni	cyclic nucleotide-gated ion channel	0.0042	0.0158	0.0183
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0092	0.078	0.078
Schistosoma mansoni	hypothetical protein	0.0726	0.8654	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0297	0.3321	1
Echinococcus granulosus	cGMP dependent protein kinase 1	0.0042	0.0164	0.0164
Schistosoma mansoni	voltage-gated potassium channel	0.0347	0.3942	0.4556
Giardia lamblia	Kinesin-5	0.0108	0.0984	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0042	0.0158	0.5
Brugia malayi	N-terminal motif family protein	0.0042	0.0158	0.0432
Schistosoma mansoni	hypothetical protein	0.0042	0.0158	0.0183
Schistosoma mansoni	similar to Protein C20orf152 homolog	0.0042	0.0158	0.0183
Mycobacterium leprae	Conserved hypothetical protein	0.0042	0.0158	1
Trypanosoma cruzi	cAMP response protein 1, putative	0.0042	0.0158	0.5
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0063	0.0418	0.1258
Echinococcus multilocularis	potassium:sodium hyperpolarization activated	0.0063	0.0418	0.0264
Echinococcus multilocularis	serine:threonine protein kinase PAK 4	0.0221	0.2384	0.2261
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0317	0.358	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0297	0.3321	1
Brugia malayi	Cyclic-nucleotide gated cation channel	0.0063	0.0418	0.1138
Brugia malayi	Egg laying defective protein 4	0.0042	0.0164	0.0445
Loa Loa (eye worm)	hypothetical protein	0.0092	0.078	0.1816
Echinococcus multilocularis	cyclic nucleotide gated cation channel alpha 3	0.0063	0.0418	0.0264
Mycobacterium ulcerans	hypothetical protein	0.0042	0.0158	0.5
Trypanosoma brucei	protein kinase A regulatory subunit	0.0042	0.0158	1
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0063	0.0418	0.0483
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0042	0.0158	0.5
Echinococcus granulosus	cAMP dependent protein kinase type II regulatory	0.0042	0.0158	0.0158
Toxoplasma gondii	protein kinase G AGC kinase family member PKG	0.0042	0.0164	0.0061
Schistosoma mansoni	camp-dependent rap1 guanine-nucleotide exchange factor	0.0042	0.0158	0.0183
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0063	0.0418	0.0483
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0042	0.0158	0.0183
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0063	0.0418	0.0264
Trypanosoma cruzi	regulatory subunit of protein kinase a-like protein, putative	0.0042	0.0158	0.5
Trypanosoma cruzi	cyclic nucleotide-binding domain containing protein, putative	0.0042	0.0158	0.5
Schistosoma mansoni	camp-dependent protein kinase type I-beta regulatory subunit	0.0042	0.0158	0.0183
Onchocerca volvulus		0.0042	0.0158	0.5
Echinococcus granulosus	cGMP dependent protein kinase	0.0042	0.0164	0.0164
Mycobacterium tuberculosis	Probable glutamine-transport ATP-binding protein ABC transporter GlnQ	0.0042	0.0158	0.5
Trichomonas vaginalis	cAMP-dependent protein kinase regulatory subunit, putative	0.0042	0.0158	0.0477
Echinococcus multilocularis	cyclic nucleotide gated cation channel	0.0063	0.0418	0.0264
Schistosoma mansoni	camp-dependent protein kinase type I-beta regulatory subunit	0.0042	0.0158	0.0183
Treponema pallidum	catabolite gene activator	0.0042	0.0158	0.5
Trypanosoma brucei	cAMP binding protein, putative	0.0042	0.0158	1
Schistosoma mansoni	voltage-gated potassium channel	0.0347	0.3942	0.4556
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0063	0.0418	0.0418
Loa Loa (eye worm)	hypothetical protein	0.0276	0.306	0.8478
Echinococcus multilocularis	voltage gated potassium channel	0.0092	0.078	0.0632
Echinococcus granulosus	hyperpolarization activated cyclic	0.0063	0.0418	0.0418
Mycobacterium tuberculosis	Conserved protein	0.0042	0.0158	0.5
Mycobacterium tuberculosis	Probable conserved transmembrane transport protein	0.0042	0.0158	0.5
Brugia malayi	cAMP-dependent protein kinase regulatory chain, putative	0.0042	0.0158	0.0432
Trichomonas vaginalis	cAMP-dependent protein kinase type I-beta regulatory subunit, putative	0.0042	0.0158	0.0477
Brugia malayi	Serotonin receptor	0.0325	0.3671	1
Trypanosoma cruzi	cAMP response protein 1	0.0042	0.0158	0.5
Treponema pallidum	catabolite gene activator (Crp)	0.0042	0.0158	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0042	0.0164	0.0189
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.0158	0.0477
Echinococcus granulosus	potassium:sodium hyperpolarization activated	0.0063	0.0418	0.0418
Schistosoma mansoni	serine/threonine protein kinase	0.0042	0.0164	0.0189
Echinococcus granulosus	serine:threonine protein kinase PAK 4	0.0221	0.2384	0.2384
Schistosoma mansoni	60S ribosomal protein L21	0.005	0.0259	0.03
Brugia malayi	serine/threonine-protein kinase PAK 7	0.0242	0.264	0.7191
Plasmodium vivax	kinesin-5	0.0108	0.0984	1
Mycobacterium tuberculosis	Probable transcriptional regulatory protein Cmr	0.0042	0.0158	0.5
Echinococcus multilocularis	kinesin family 1	0.0834	1	1
Schistosoma mansoni	voltage-gated potassium channel	0.0092	0.078	0.0901
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0092	0.078	0.0632
Treponema pallidum	cyclic nucleotide binding protein	0.0042	0.0158	0.5
Echinococcus granulosus	voltage gated potassium channel	0.0092	0.078	0.078
Loa Loa (eye worm)	STE/STE20/PAKB protein kinase	0.0242	0.264	0.7253
Echinococcus multilocularis	cGMP dependent protein kinase 1	0.0042	0.0164	0.0005
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.0158	0.0477
Schistosoma mansoni	neuropathy target esterase/swiss cheese-related protein	0.0042	0.0158	0.0183
Schistosoma mansoni	neuropathy target esterase/swiss cheese-related protein	0.0042	0.0158	0.0183
Trypanosoma brucei	Flagellar Member 6	0.0042	0.0158	1
Entamoeba histolytica	kinesin, putative	0.0108	0.0984	0.5
Mycobacterium ulcerans	transmembrane transport protein	0.0042	0.0158	0.5
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0063	0.0418	0.0418
Schistosoma mansoni	kinesin eg-5	0.0108	0.0984	0.1137
Leishmania major	protein kinase, putative	0.0042	0.0164	1
Schistosoma mansoni	voltage-gated potassium channel	0.0092	0.078	0.0901
Onchocerca volvulus		0.0042	0.0158	0.5
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0063	0.0418	0.0483
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0063	0.0418	0.0758
Echinococcus granulosus	cyclic nucleotide gated cation channel alpha 3	0.0063	0.0418	0.0418
Schistosoma mansoni	camp-dependent protein kinase regulatory chain	0.0042	0.0158	0.0183
Trypanosoma cruzi	cAMP binding protein, putative	0.0042	0.0158	0.5
Trypanosoma cruzi	Flagellar Member 6	0.0042	0.0158	0.5
Mycobacterium ulcerans	hypothetical protein	0.0042	0.0158	0.5
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0042	0.0158	0.0183
Echinococcus granulosus	patatin phospholipase domain containing protein	0.0042	0.0158	0.0158
Plasmodium falciparum	cGMP-dependent protein kinase	0.0042	0.0164	0.0061
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0063	0.0418	0.0264

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 15 nM	Binding affinity towards alpha-1 adrenergic receptor in rat cortex membrane using [3H]-prazosin radioligand	ChEMBL.	11405649
Ki (binding)	= 15 nM	Binding affinity towards alpha-1 adrenergic receptor in rat cortex membrane using [3H]-prazosin radioligand	ChEMBL.	11405649
Ki (binding)	= 139 nM	Binding affinity towards alpha-2 adrenergic receptor in rat cortex membrane using [3H]-rauwolscine radioligand	ChEMBL.	11405649
Ki (binding)	= 139 nM	Binding affinity towards alpha-2 adrenergic receptor in rat cortex membrane using [3H]-rauwolscine radioligand	ChEMBL.	11405649
Ratio (binding)	= 9.3	Ratio of binding affinity towards Alpha-2 and alpha-1 adrenergic receptor	ChEMBL.	11405649

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 111166