TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 315.45 | Formula: C20H29NO2
H donors: 2 H acceptors: 2 LogP: 3.65 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: Oc1ccc2c(c1)CCC1C2CCC2(C1C[C@@H](C2N(C)C)O)C
InChi: 1S/C20H29NO2/c1-20-9-8-15-14-7-5-13(22)10-12(14)4-6-16(15)17(20)11-18(23)19(20)21(2)3/h5,7,10,15-19,22-23H,4,6,8-9,11H2,1-3H3/t15?,16?,17?,18-,19?,20?/m1/s1
InChiKey: INRGCPQCVSERCE-OCNOXHCVSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Echinococcus multilocularis	geminin	0.0165	0.1874	0.1874
Echinococcus granulosus	ecdysone induced protein 78C	0.007	0.0481	0.0481
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.007	0.0481	0.0481
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.007	0.0481	0.1054
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.007	0.0481	0.0481
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.007	0.0481	0.1054
Brugia malayi	photoreceptor-specific nuclear receptor	0.007	0.0481	0.1054
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.007	0.0481	0.1178
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.007	0.0481	0.1054
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.0218	0.0478
Brugia malayi	nuclear hormone receptor	0.007	0.0481	0.1054
Schistosoma mansoni	thyroid hormone receptor	0.0217	0.2637	0.2637
Loa Loa (eye worm)	hypothetical protein	0.007	0.0481	0.1178
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.007	0.0481	0.1054
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.007	0.0481	0.0481
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.007	0.0481	0.0481
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0156	0.0156
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0316	0.4083	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0218	0.0534
Loa Loa (eye worm)	steroid hormone receptor	0.007	0.0481	0.1178
Loa Loa (eye worm)	hypothetical protein	0.007	0.0481	0.1178
Schistosoma mansoni	hypothetical protein	0.0165	0.1874	0.1874
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.007	0.0481	0.1178
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.007	0.0481	0.0481
Schistosoma mansoni	coup transcription factor	0.007	0.0481	0.0481
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.007	0.0481	0.0481
Brugia malayi	ecdysteroid receptor	0.0249	0.3107	0.6808
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.007	0.0481	0.1054
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.007	0.0481	0.1054
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.007	0.0481	0.1178
Schistosoma mansoni	steroid hormone receptor ad4bp	0.007	0.0481	0.0481
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.007	0.0481	0.0481
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0217	0.2637	0.2637
Loa Loa (eye worm)	hypothetical protein	0.007	0.0481	0.1178
Loa Loa (eye worm)	hypothetical protein	0.007	0.0481	0.1178
Brugia malayi	Steroid receptor seven-up type 2	0.007	0.0481	0.1054
Echinococcus multilocularis	FTZ F1 alpha	0.007	0.0481	0.0481
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.007	0.0481	0.0481
Schistosoma mansoni	retinoic acid receptor RXR	0.007	0.0481	0.0481
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.007	0.0481	0.0481
Loa Loa (eye worm)	hypothetical protein	0.007	0.0481	0.1178
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.007	0.0481	0.0481
Loa Loa (eye worm)	hypothetical protein	0.0249	0.3107	0.7609
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.007	0.0481	0.0481
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.007	0.0481	0.0481
Brugia malayi	Nuclear hormone receptor-like 1	0.0316	0.4083	0.8946
Schistosoma mansoni	hypothetical protein	0.0147	0.1617	0.1617
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.007	0.0481	0.1054
Schistosoma mansoni	RAR-like nuclear receptor	0.007	0.0481	0.0481
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.007	0.0481	0.1054
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.007	0.0481	0.0481
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.007	0.0481	0.1178
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.0218	0.0478
Loa Loa (eye worm)	hypothetical protein	0.007	0.0481	0.1178
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0156	0.0156
Loa Loa (eye worm)	hypothetical protein	0.0312	0.4025	0.9859
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.007	0.0481	0.1178
Schistosoma mansoni	nuclear hormone receptor	0.007	0.0481	0.0481
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0156	0.0156
Echinococcus multilocularis	ecdysone induced protein 78C	0.007	0.0481	0.0481
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.007	0.0481	0.0481
Schistosoma mansoni	microtubule-associated protein tau	0.072	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.007	0.0481	0.1054
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.007	0.0481	0.0481
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.007	0.0481	0.1054
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.007	0.0481	0.0481
Loa Loa (eye worm)	hypothetical protein	0.007	0.0481	0.1178
Echinococcus granulosus	geminin	0.0165	0.1874	0.1874
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.007	0.0481	0.1178
Schistosoma mansoni	thyroid hormone receptor	0.0217	0.2637	0.2637
Echinococcus granulosus	FTZ F1 alpha	0.007	0.0481	0.0481
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.007	0.0481	0.1054
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.0218	0.0534
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0147	0.1617	0.1617
Brugia malayi	steroid hormone receptor	0.007	0.0481	0.1054
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0147	0.1617	0.1617
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.0156	0.0341
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.007	0.0481	0.0481
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.007	0.0481	0.1178
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.007	0.0481	0.1054
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0156	0.0156
Brugia malayi	nuclear receptor NHR-88	0.007	0.0481	0.1054
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.007	0.0481	0.0481
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.007	0.0481	0.0481
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0156	0.0156
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.0156	0.0381
Schistosoma mansoni	hypothetical protein	0.0165	0.1874	0.1874
Onchocerca volvulus	Bile acid receptor homolog	0.0249	0.3107	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.007	0.0481	0.1054
Brugia malayi	Nuclear hormone receptor-like 1	0.0348	0.4564	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0156	0.0156
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0156	0.0156
Echinococcus multilocularis	microtubule associated protein 2	0.072	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0316	0.4083	0.8946

Activities

Activity type	Activity value	Assay description	Source	Reference
AP (functional)	= 69.9 mV	Compound was tested for antiarrhythmic activity expressed as action potential height (AP) in guinea pig atria at 8(microg/mL) concentration	ChEMBL.	3005568
AP (functional)	= 73.5 mV	Compound was tested for antiarrhythmic activity expressed as action potential height (AP) in guinea pig atria at 4(microg/mL) concentration	ChEMBL.	3005568
AP (functional)	= 78.9 mV	Compound was tested for antiarrhythmic activity expressed as action potential height (AP) in guinea pig atria at 2(microg/mL) concentration	ChEMBL.	3005568
APD50 (functional)	= 29 ms	Compound was tested for antiarrhythmic activity (time taken to reach 50% repolarization) in guinea pig atria at 4(microg/mL) concentration	ChEMBL.	3005568
APD50 (functional)	= 29.6 ms	Compound was tested for antiarrhythmic activity (time taken to reach 50% repolarization) in guinea pig atria at 2(microg/mL) concentration	ChEMBL.	3005568
APD50 (functional)	= 43.5 ms	Compound was tested for antiarrhythmic activity (time taken to reach 50% repolarization) in guinea pig atria at 8(microg/mL) concentration	ChEMBL.	3005568
APD90 (functional)	= 70.9 ms	Compound was tested for antiarrhythmic activity (time taken to reach 90% repolarization) in guinea pig atria at 2(microg/mL) concentration	ChEMBL.	3005568
APD90 (functional)	= 74.2 ms	Compound was tested for antiarrhythmic activity (time taken to reach 90% repolarization) in guinea pig atria at 4(microg/mL) concentration	ChEMBL.	3005568
APD90 (functional)	= 98.9 ms	Compound was tested for antiarrhythmic activity (time taken to reach 90% repolarization) in guinea pig atria at 8(microg/mL) concentration	ChEMBL.	3005568
Change (functional)	= -1.8 %	Mean change in heart rate recorded 14 min after the administration of compound.	ChEMBL.	3005568
EC25 (functional)	= 1.86 ug ml-1	Concentration required to reduce maximum following frequencu (MFF) of isolated guinea pig atria by 25%	ChEMBL.	3005568
ED50 (functional)	= 0.15 mg kg-1	Effective dose of compound that antagonized arrhythmias evoked by coronary artery ligation in the rat was measured at 0.5 mg/kg dose	ChEMBL.	3005568
ED50 (functional)	= 11.5 mg kg-1	ED 50 value against aconitine-induced arrhythmias in mice	ChEMBL.	3005568
Heart rate (functional)	= 434 beats min-1	Effect of the compound on heart rate after isoprenaline induced tachycardia in the anesthetized rat at 0.5 mg/kg dose	ChEMBL.	3005568
Heart rate (functional)	= 442 beats min-1	Effect of the compound on heart rate before isoprenaline induced tachycardia in the anesthetized rat at 0.5 mg/kg dose	ChEMBL.	3005568
Heart rate (functional)	= 490 beats min-1	Effect of the compound on heart rate on 1 min post isoprenaline induced tachycardia in the anesthetized rat at 0.5 mg/kg dose.	ChEMBL.	3005568
Increase (functional)	= 12.9 %	Maximum increase in heart rate evoked by isoprenaline.	ChEMBL.	3005568
MRD (functional)	= 30.5 V s-1	Compound was tested for antiarrhythmic activity (maximum rate of phase 0 depolarization- MRD) in guinea pig atria at 8(microg/mL) concentration	ChEMBL.	3005568
MRD (functional)	= 60.1 V s-1	Compound was tested for antiarrhythmic activity (maximum rate of phase 0 depolarization- MRD) in guinea pig atria at 4(microg/mL) concentration	ChEMBL.	3005568
MRD (functional)	= 86 V s-1	Compound was tested for antiarrhythmic activity (maximum rate of phase 0 depolarization- MRD) in guinea pig atria at 2(microg/mL) concentration	ChEMBL.	3005568
RMP (functional)	= 69.3 mV	Compound was tested for antiarrhythmic activity expressed as resting membrane potential (RMP) in guinea pig atria at 8 ug/mL concentration	ChEMBL.	3005568
RMP (functional)	= 70.1 mV	Compound was tested for antiarrhythmic activity expressed as resting membrane potential (RMP) in guinea pig atria at 2 ug/mL concentration	ChEMBL.	3005568
RMP (functional)	= 71.8 mV	Compound was tested for antiarrhythmic activity expressed as resting membrane potential (RMP) in guinea pig atria at 4 ug/mL concentration	ChEMBL.	3005568
VF (functional)	= 0 %	Antagonism of Ventricular Fibrilloflutter (VF) evoked by coronary artery ligation in the rat measured at 2 mg/kg dose	ChEMBL.	3005568
VF (functional)	= 13 %	Compound was tested for antagonism of Ventricular Fibrilloflutter (VF) evoked by coronary artery ligation in the rat measured at 0.5 mg/kg dose	ChEMBL.	3005568
VF (functional)	= 33 %	Compound was tested for antagonism of Ventricular Fibrilloflutter (VF) evoked by coronary artery ligation in the rat measured at 0.2 mg/kg dose	ChEMBL.	3005568

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: 232995

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 135040